From 72408b8d299da1297485b2ba19689fb321126c61 Mon Sep 17 00:00:00 2001 From: arnab82 Date: Fri, 15 Mar 2024 17:57:21 -0400 Subject: [PATCH] single and double excitations function added for spt (though for full space) --- examples/tetracene_dimer/spt.jl | 8 +- examples/tetracene_dimer/spt_direct.jl | 83 + examples/tetracene_dimer/spt_direct.out | 11588 ++++++++++++ examples/tetracene_dimer/spt_direct2.out | 19642 +++++++++++++++++++++ examples/tetracene_dimer/tpsci.jl | 2 +- src/bst_helpers.jl | 98 +- src/type_BSTstate.jl | 31 +- src/type_BSstate.jl | 59 +- 8 files changed, 31467 insertions(+), 44 deletions(-) create mode 100644 examples/tetracene_dimer/spt_direct.jl create mode 100644 examples/tetracene_dimer/spt_direct.out create mode 100644 examples/tetracene_dimer/spt_direct2.out diff --git a/examples/tetracene_dimer/spt.jl b/examples/tetracene_dimer/spt.jl index ed6e9e7..477aca3 100644 --- a/examples/tetracene_dimer/spt.jl +++ b/examples/tetracene_dimer/spt.jl @@ -13,16 +13,16 @@ display(clusters) display(init_fspace) ref_fspace = FockConfig(init_fspace) ecore = ints.h0 -cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [5,5], ref_fspace, max_roots=M, verbose=1); +cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3], ref_fspace, max_roots=M, verbose=1); clustered_ham = FermiCG.extract_ClusteredTerms(ints, clusters) cluster_ops = FermiCG.compute_cluster_ops(cluster_bases, ints); FermiCG.add_cmf_operators!(cluster_ops, cluster_bases, ints, d1.a, d1.b); v = FermiCG.BSstate(clusters, FermiCG.FockConfig(init_fspace), cluster_bases, R=10) -FermiCG.add_single_excitons!(v) -FermiCG.add_double_excitons!(v) -FermiCG.add_1electron_transfers!(v) +FermiCG.add_single_excitons_upto_L!(v,4) +FermiCG.add_double_excitons_upto_L!(v,4) +# FermiCG.add_1electron_transfers!(v) FermiCG.add_spin_flip_states!(v,init_fspace) FermiCG.eye!(v) diff --git a/examples/tetracene_dimer/spt_direct.jl b/examples/tetracene_dimer/spt_direct.jl new file mode 100644 index 0000000..c290dc1 --- /dev/null +++ b/examples/tetracene_dimer/spt_direct.jl @@ -0,0 +1,83 @@ +using QCBase +using Printf +using FermiCG +using NPZ +using InCoreIntegrals +using RDM +using JLD2 + + +@load "data_cmf_TD_12.jld2" + +M = 50 + +display(clusters) +display(init_fspace) + +ref_fspace = FockConfig(init_fspace) +ecore = ints.h0 + +cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3], ref_fspace, max_roots=M, verbose=1); + +clustered_ham = FermiCG.extract_ClusteredTerms(ints, clusters) +cluster_ops = FermiCG.compute_cluster_ops(cluster_bases, ints); +# +FermiCG.add_cmf_operators!(cluster_ops, cluster_bases, ints, d1.a, d1.b); +# @save "cmf_op_TD.jld2" clusters init_fspace ints cluster_bases cluster_ops clustered_ham +nroots = 10 +ci_vector = BSTstate(clusters,FermiCG.FockConfig(init_fspace), cluster_bases, R=nroots); + + +# # Add the lowest energy single exciton to basis + +ci_vector[FermiCG.FockConfig(init_fspace)][FermiCG.TuckerConfig((1:1,1:1))] = + FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) +FermiCG.add_single_excitons!(ci_vector,FermiCG.FockConfig(init_fspace)) +FermiCG.add_double_excitons!(ci_vector,FermiCG.FockConfig(init_fspace)) + +#electron transfer states +fspace_0 = FermiCG.FockConfig(init_fspace) + +# Spin-flip states +## ba +tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([4,2],[2,4])) +FermiCG.add_fockconfig!(ci_vector, tmp_fspace) +ci_vector[tmp_fspace][FermiCG.TuckerConfig((1:1,1:1))]=FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) +## ab +tmp_fspace = FermiCG.replace(fspace_0, (1,2), ([2,4],[4,2])) +FermiCG.add_fockconfig!(ci_vector, tmp_fspace) +ci_vector[tmp_fspace][FermiCG.TuckerConfig((1:1,1:1))]=FermiCG.Tucker(tuple([zeros(Float64, 1, 1) for _ in 1:nroots]...)) +display(ci_vector.data) +FermiCG.eye!(ci_vector) +display(ci_vector) +σ = FermiCG.build_compressed_1st_order_state(ci_vector, cluster_ops, clustered_ham, + nbody=4, + thresh=1e-3) +σ = FermiCG.compress(σ, thresh=1e-5) +v2 = BSTstate(σ,R=10) +FermiCG.eye!(v2) +e_ci, v2 = FermiCG.ci_solve(v2, cluster_ops, clustered_ham); +e_var, v_var = FermiCG.block_sparse_tucker(v2, cluster_ops, clustered_ham, + max_iter = 200, + nbody = 4, + H0 = "Hcmf", + thresh_var = 1e-3, + thresh_foi = 1e-5, + thresh_pt = 1e-4, + ci_conv = 1e-5, + do_pt = true, + resolve_ss = false, + tol_tucker = 1e-4, + solver = "davidson") +e_var, v_var = FermiCG.block_sparse_tucker(v_var, cluster_ops, clustered_ham, + max_iter = 200, + nbody = 4, + H0 = "Hcmf", + thresh_var = 5e-4, + thresh_foi = 1e-6, + thresh_pt = 1e-4, + ci_conv = 1e-5, + do_pt = true, + resolve_ss = false, + tol_tucker = 1e-4, + solver = "davidson") diff --git a/examples/tetracene_dimer/spt_direct.out b/examples/tetracene_dimer/spt_direct.out new file mode 100644 index 0000000..0b2a1a5 --- /dev/null +++ b/examples/tetracene_dimer/spt_direct.out @@ -0,0 +1,11588 @@ +IDX001:DIM4096:001|002|003|004|005|006| +IDX002:DIM4096:007|008|009|010|011|012| +2-element Vector{Tuple{Int64, Int64}}: + (3, 3) + (3, 3)IDX001:DIM4096:001|002|003|004|005|006| + Number of embedded electrons a,b: 3.000000 3.000000 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 6 Dimension: 1 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 0 Dimension: 1 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + State 1 Energy: -3.61781735 S2: 0.75000000 + State 2 Energy: -3.60973981 S2: 0.75000000 + State 3 Energy: -3.55278414 S2: 3.75000000 + State 4 Energy: -3.52483355 S2: 0.75000000 + State 5 Energy: -3.52263033 S2: 0.75000000 + State 6 Energy: -3.50571900 S2: 0.75000000 + State 7 Energy: -3.48145825 S2: 0.75000000 + State 8 Energy: -3.44569190 S2: 3.75000000 + State 9 Energy: -3.42038575 S2: 0.75000000 + State 10 Energy: -3.41717245 S2: 0.75000000 + State 11 Energy: -3.41568839 S2: 0.75000000 + State 12 Energy: -3.39856506 S2: 0.75000000 + State 13 Energy: -3.38975498 S2: 0.75000000 + State 14 Energy: -3.38920247 S2: 3.75000000 + State 15 Energy: -3.38732755 S2: 0.75000000 + State 16 Energy: -3.36375289 S2: 3.75000000 + State 17 Energy: -3.35364268 S2: 0.75000000 + State 18 Energy: -3.34483821 S2: 0.75000000 + State 19 Energy: -3.34415106 S2: 0.75000000 + State 20 Energy: -3.34200253 S2: 3.75000000 + State 21 Energy: -3.32463229 S2: 3.75000000 + State 22 Energy: -3.31941728 S2: 0.75000000 + State 23 Energy: -3.31522555 S2: 0.75000000 + State 24 Energy: -3.31505709 S2: 0.75000000 + State 25 Energy: -3.30796019 S2: 0.75000000 + State 26 Energy: -3.30072199 S2: 3.75000000 + State 27 Energy: -3.29349155 S2: 0.75000000 + State 28 Energy: -3.29117333 S2: 3.75000000 + State 29 Energy: -3.27889538 S2: 0.75000000 + State 30 Energy: -3.26946247 S2: 0.75000000 + State 31 Energy: -3.24732391 S2: 0.75000000 + State 32 Energy: -3.24427309 S2: 3.75000000 + State 33 Energy: -3.24030270 S2: 3.75000000 + State 34 Energy: -3.22173598 S2: 0.75000000 + State 35 Energy: -3.21200030 S2: 0.75000000 + State 36 Energy: -3.20998362 S2: 0.75000000 + State 37 Energy: -3.20945000 S2: 0.75000000 + State 38 Energy: -3.20602485 S2: 0.75000000 + State 39 Energy: -3.19637493 S2: 0.75000000 + State 40 Energy: -3.19226889 S2: 0.75000000 + State 41 Energy: -3.18534674 S2: 0.75000000 + State 42 Energy: -3.18216012 S2: 0.75000000 + State 43 Energy: -3.17775827 S2: 0.75000000 + State 44 Energy: -3.17463404 S2: 3.75000000 + State 45 Energy: -3.16758287 S2: 0.75000000 + State 46 Energy: -3.15491195 S2: 3.75000000 + State 47 Energy: -3.14045771 S2: 3.75000000 + State 48 Energy: -3.13510205 S2: 0.75000000 + State 49 Energy: -3.13101440 S2: 3.75000000 + State 50 Energy: -3.12527177 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + State 1 Energy: -3.04947170 S2: 0.75000000 + State 2 Energy: -3.03444035 S2: 0.75000000 + State 3 Energy: -2.99638284 S2: 3.75000000 + State 4 Energy: -2.96927310 S2: 0.75000000 + State 5 Energy: -2.96533131 S2: 0.75000000 + State 6 Energy: -2.92962057 S2: 0.75000000 + State 7 Energy: -2.91751359 S2: 0.75000000 + State 8 Energy: -2.88383921 S2: 3.75000000 + State 9 Energy: -2.86551488 S2: 0.75000000 + State 10 Energy: -2.86382878 S2: 0.75000000 + State 11 Energy: -2.85058355 S2: 0.75000000 + State 12 Energy: -2.83263872 S2: 0.75000000 + State 13 Energy: -2.82707425 S2: 0.75000000 + State 14 Energy: -2.81818966 S2: 3.75000000 + State 15 Energy: -2.80845879 S2: 0.75000000 + State 16 Energy: -2.80752327 S2: 3.75000000 + State 17 Energy: -2.79051317 S2: 0.75000000 + State 18 Energy: -2.77983412 S2: 0.75000000 + State 19 Energy: -2.77735355 S2: 3.75000000 + State 20 Energy: -2.77535615 S2: 0.75000000 + State 21 Energy: -2.76423484 S2: 3.75000000 + State 22 Energy: -2.75564249 S2: 0.75000000 + State 23 Energy: -2.74774111 S2: 0.75000000 + State 24 Energy: -2.73628118 S2: 0.75000000 + State 25 Energy: -2.73259070 S2: 3.75000000 + State 26 Energy: -2.72949185 S2: 3.75000000 + State 27 Energy: -2.72791995 S2: 0.75000000 + State 28 Energy: -2.72555083 S2: 0.75000000 + State 29 Energy: -2.71098512 S2: 0.75000000 + State 30 Energy: -2.70556947 S2: 0.75000000 + State 31 Energy: -2.68653102 S2: 0.75000000 + State 32 Energy: -2.68198289 S2: 3.75000000 + State 33 Energy: -2.67521714 S2: 3.75000000 + State 34 Energy: -2.66053428 S2: 0.75000000 + State 35 Energy: -2.65322480 S2: 0.75000000 + State 36 Energy: -2.65218982 S2: 0.75000000 + State 37 Energy: -2.64652350 S2: 0.75000000 + State 38 Energy: -2.64162787 S2: 0.75000000 + State 39 Energy: -2.63546305 S2: 0.75000000 + State 40 Energy: -2.63154588 S2: 0.75000000 + State 41 Energy: -2.62163319 S2: 0.75000000 + State 42 Energy: -2.61160426 S2: 3.75000000 + State 43 Energy: -2.61116785 S2: 0.75000000 + State 44 Energy: -2.60704851 S2: 0.75000000 + State 45 Energy: -2.60212156 S2: 0.75000000 + State 46 Energy: -2.58870489 S2: 3.75000000 + State 47 Energy: -2.56874048 S2: 0.75000000 + State 48 Energy: -2.56796539 S2: 3.75000000 + State 49 Energy: -2.56178683 S2: 0.75000000 + State 50 Energy: -2.55962088 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + State 1 Energy: -3.63660146 S2: 2.00000000 + State 2 Energy: -3.61737232 S2: 2.00000000 + State 3 Energy: -3.54193644 S2: 2.00000000 + State 4 Energy: -3.52188510 S2: 2.00000000 + State 5 Energy: -3.51355694 S2: 2.00000000 + State 6 Energy: -3.49557589 S2: 6.00000000 + State 7 Energy: -3.45726721 S2: 2.00000000 + State 8 Energy: -3.45693838 S2: 2.00000000 + State 9 Energy: -3.44007893 S2: 2.00000000 + State 10 Energy: -3.43739155 S2: 2.00000000 + State 11 Energy: -3.43078008 S2: 6.00000000 + State 12 Energy: -3.42513169 S2: 2.00000000 + State 13 Energy: -3.41306833 S2: 2.00000000 + State 14 Energy: -3.40280860 S2: 2.00000000 + State 15 Energy: -3.40186016 S2: 2.00000000 + State 16 Energy: -3.39246855 S2: 6.00000000 + State 17 Energy: -3.37652365 S2: 2.00000000 + State 18 Energy: -3.37484963 S2: 2.00000000 + State 19 Energy: -3.36996723 S2: 2.00000000 + State 20 Energy: -3.35861673 S2: 2.00000000 + State 21 Energy: -3.34642676 S2: 2.00000000 + State 22 Energy: -3.34460150 S2: 2.00000000 + State 23 Energy: -3.33673482 S2: 2.00000000 + State 24 Energy: -3.33146992 S2: 2.00000000 + State 25 Energy: -3.33110617 S2: 2.00000000 + State 26 Energy: -3.30854593 S2: 2.00000000 + State 27 Energy: -3.30759898 S2: 2.00000000 + State 28 Energy: -3.29988922 S2: 6.00000000 + State 29 Energy: -3.29958606 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + State 1 Energy: -4.13763485 S2: 3.75000000 + State 2 Energy: -4.13185832 S2: 3.75000000 + State 3 Energy: -4.07038486 S2: 3.75000000 + State 4 Energy: -4.06568722 S2: 3.75000000 + State 5 Energy: -4.05774860 S2: 3.75000000 + State 6 Energy: -4.04235624 S2: 3.75000000 + State 7 Energy: -3.99697941 S2: 3.75000000 + State 8 Energy: -3.97549549 S2: 3.75000000 + State 9 Energy: -3.95734319 S2: 3.75000000 + State 10 Energy: -3.95201384 S2: 3.75000000 + State 11 Energy: -3.94848348 S2: 3.75000000 + State 12 Energy: -3.94216507 S2: 8.75000000 + State 13 Energy: -3.94196546 S2: 8.75000000 + State 14 Energy: -3.93721441 S2: 3.75000000 + State 15 Energy: -3.92924729 S2: 3.75000000 + State 16 Energy: -3.88781884 S2: 3.75000000 + State 17 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + State 1 Energy: -3.85902011 S2: 6.00000000 + State 2 Energy: -3.80487600 S2: 6.00000000 + State 3 Energy: -3.76571384 S2: 6.00000000 + State 4 Energy: -3.67927266 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + State 1 Energy: -3.63660146 S2: 2.00000000 + State 2 Energy: -3.61737232 S2: 2.00000000 + State 3 Energy: -3.54193644 S2: 2.00000000 + State 4 Energy: -3.52188510 S2: 2.00000000 + State 5 Energy: -3.51355694 S2: 2.00000000 + State 6 Energy: -3.49557589 S2: 6.00000000 + State 7 Energy: -3.45726721 S2: 2.00000000 + State 8 Energy: -3.45693838 S2: 2.00000000 + State 9 Energy: -3.44007893 S2: 2.00000000 + State 10 Energy: -3.43739155 S2: 2.00000000 + State 11 Energy: -3.43078008 S2: 6.00000000 + State 12 Energy: -3.42513169 S2: 2.00000000 + State 13 Energy: -3.41306833 S2: 2.00000000 + State 14 Energy: -3.40280860 S2: 2.00000000 + State 15 Energy: -3.40186016 S2: 2.00000000 + State 16 Energy: -3.39246855 S2: 6.00000000 + State 17 Energy: -3.37652365 S2: 2.00000000 + State 18 Energy: -3.37484963 S2: 2.00000000 + State 19 Energy: -3.36996723 S2: 2.00000000 + State 20 Energy: -3.35861673 S2: 2.00000000 + State 21 Energy: -3.34642676 S2: 2.00000000 + State 22 Energy: -3.34460150 S2: 2.00000000 + State 23 Energy: -3.33673482 S2: 2.00000000 + State 24 Energy: -3.33146992 S2: 2.00000000 + State 25 Energy: -3.33110617 S2: 2.00000000 + State 26 Energy: -3.30854593 S2: 2.00000000 + State 27 Energy: -3.30759898 S2: 2.00000000 + State 28 Energy: -3.29988922 S2: 6.00000000 + State 29 Energy: -3.29958606 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + State 1 Energy: -2.99638284 S2: 3.75000000 + State 2 Energy: -2.88383921 S2: 3.75000000 + State 3 Energy: -2.81818966 S2: 3.75000000 + State 4 Energy: -2.80752327 S2: 3.75000000 + State 5 Energy: -2.77735355 S2: 3.75000000 + State 6 Energy: -2.76423484 S2: 3.75000000 + State 7 Energy: -2.73259070 S2: 3.75000000 + State 8 Energy: -2.72949185 S2: 3.75000000 + State 9 Energy: -2.68198289 S2: 3.75000000 + State 10 Energy: -2.67521714 S2: 3.75000000 + State 11 Energy: -2.61160426 S2: 3.75000000 + State 12 Energy: -2.58870489 S2: 3.75000000 + State 13 Energy: -2.56796539 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + State 1 Energy: -3.95868205 S2: 3.75000000 + State 2 Energy: -3.94573245 S2: 3.75000000 + State 3 Energy: -3.88118144 S2: 3.75000000 + State 4 Energy: -3.87760397 S2: 3.75000000 + State 5 Energy: -3.87057065 S2: 3.75000000 + State 6 Energy: -3.85258208 S2: 3.75000000 + State 7 Energy: -3.80858329 S2: 3.75000000 + State 8 Energy: -3.79381251 S2: 3.75000000 + State 9 Energy: -3.77079448 S2: 3.75000000 + State 10 Energy: -3.76378165 S2: 3.75000000 + State 11 Energy: -3.76142468 S2: 8.75000000 + State 12 Energy: -3.76113523 S2: 8.75000000 + State 13 Energy: -3.75556908 S2: 3.75000000 + State 14 Energy: -3.74385777 S2: 3.75000000 + State 15 Energy: -3.73541616 S2: 3.75000000 + State 16 Energy: -3.70291816 S2: 3.75000000 + State 17 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + State 1 Energy: -3.55278414 S2: 3.75000000 + State 2 Energy: -3.44569190 S2: 3.75000000 + State 3 Energy: -3.38920247 S2: 3.75000000 + State 4 Energy: -3.36375289 S2: 3.75000000 + State 5 Energy: -3.34200253 S2: 3.75000000 + State 6 Energy: -3.32463229 S2: 3.75000000 + State 7 Energy: -3.30072199 S2: 3.75000000 + State 8 Energy: -3.29117333 S2: 3.75000000 + State 9 Energy: -3.24427309 S2: 3.75000000 + State 10 Energy: -3.24030270 S2: 3.75000000 + State 11 Energy: -3.17463404 S2: 3.75000000 + State 12 Energy: -3.15491195 S2: 3.75000000 + State 13 Energy: -3.14045771 S2: 3.75000000 + State 14 Energy: -3.13101440 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + State 1 Energy: -3.49557589 S2: 6.00000000 + State 2 Energy: -3.43078008 S2: 6.00000000 + State 3 Energy: -3.39246855 S2: 6.00000000 + State 4 Energy: -3.29988922 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + State 1 Energy: -3.85902011 S2: 6.00000000 + State 2 Energy: -3.80487600 S2: 6.00000000 + State 3 Energy: -3.76571384 S2: 6.00000000 + State 4 Energy: -3.67927266 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + State 1 Energy: -3.49557589 S2: 6.00000000 + State 2 Energy: -3.43078008 S2: 6.00000000 + State 3 Energy: -3.39246855 S2: 6.00000000 + State 4 Energy: -3.29988922 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + State 1 Energy: -4.09019687 S2: 0.75000000 + State 2 Energy: -4.01798078 S2: 0.75000000 + State 3 Energy: -4.01233006 S2: 0.75000000 + State 4 Energy: -3.98702773 S2: 0.75000000 + State 5 Energy: -3.95868205 S2: 3.75000000 + State 6 Energy: -3.94573245 S2: 3.75000000 + State 7 Energy: -3.91593733 S2: 0.75000000 + State 8 Energy: -3.91293987 S2: 0.75000000 + State 9 Energy: -3.88940976 S2: 0.75000000 + State 10 Energy: -3.88838490 S2: 0.75000000 + State 11 Energy: -3.88118144 S2: 3.75000000 + State 12 Energy: -3.87760397 S2: 3.75000000 + State 13 Energy: -3.87057065 S2: 3.75000000 + State 14 Energy: -3.85258208 S2: 3.75000000 + State 15 Energy: -3.84564729 S2: 0.75000000 + State 16 Energy: -3.84476554 S2: 0.75000000 + State 17 Energy: -3.83813666 S2: 0.75000000 + State 18 Energy: -3.83169924 S2: 0.75000000 + State 19 Energy: -3.82850924 S2: 0.75000000 + State 20 Energy: 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300 + State 1 Energy: -4.28261089 S2: 0.75000000 + State 2 Energy: -4.20542597 S2: 0.75000000 + State 3 Energy: -4.19322775 S2: 0.75000000 + State 4 Energy: -4.18160435 S2: 0.75000000 + State 5 Energy: -4.13763485 S2: 3.75000000 + State 6 Energy: -4.13185832 S2: 3.75000000 + State 7 Energy: -4.10973281 S2: 0.75000000 + State 8 Energy: -4.10952694 S2: 0.75000000 + State 9 Energy: -4.08034435 S2: 0.75000000 + State 10 Energy: -4.07111715 S2: 0.75000000 + State 11 Energy: -4.07038486 S2: 3.75000000 + State 12 Energy: -4.06568722 S2: 3.75000000 + State 13 Energy: -4.05774860 S2: 3.75000000 + State 14 Energy: -4.04235624 S2: 3.75000000 + State 15 Energy: -4.03481105 S2: 0.75000000 + State 16 Energy: -4.03195215 S2: 0.75000000 + State 17 Energy: -4.02687586 S2: 0.75000000 + State 18 Energy: -4.01953788 S2: 0.75000000 + State 19 Energy: -4.01658166 S2: 0.75000000 + State 20 Energy: -4.01265797 S2: 0.75000000 + State 21 Energy: -4.00066244 S2: 0.75000000 + State 22 Energy: -3.99697941 S2: 3.75000000 + State 23 Energy: -3.99389862 S2: 0.75000000 + State 24 Energy: -3.97952340 S2: 0.75000000 + State 25 Energy: -3.97867265 S2: 0.75000000 + State 26 Energy: -3.97680219 S2: 0.75000000 + State 27 Energy: -3.97549549 S2: 3.75000000 + State 28 Energy: -3.97003679 S2: 0.75000000 + State 29 Energy: -3.95990045 S2: 0.75000000 + State 30 Energy: -3.95734319 S2: 3.75000000 + State 31 Energy: -3.95471508 S2: 0.75000000 + State 32 Energy: -3.95201384 S2: 3.75000000 + State 33 Energy: -3.94848348 S2: 3.75000000 + State 34 Energy: -3.94680870 S2: 0.75000000 + State 35 Energy: -3.94216507 S2: 8.75000000 + State 36 Energy: -3.94196546 S2: 8.75000000 + State 37 Energy: -3.94099358 S2: 0.75000000 + State 38 Energy: -3.93721441 S2: 3.75000000 + State 39 Energy: -3.93439683 S2: 0.75000000 + State 40 Energy: -3.93157040 S2: 0.75000000 + State 41 Energy: -3.92924729 S2: 3.75000000 + State 42 Energy: -3.92157351 S2: 0.75000000 + State 43 Energy: -3.92079761 S2: 0.75000000 + State 44 Energy: 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0.00000000 + State 28 Energy: -3.38205388 S2: 0.00000000 + State 29 Energy: -3.37793057 S2: 0.00000000 + State 30 Energy: -3.37652365 S2: 2.00000000 + State 31 Energy: -3.37484963 S2: 2.00000000 + State 32 Energy: -3.36996723 S2: 2.00000000 + State 33 Energy: -3.35861673 S2: 2.00000000 + State 34 Energy: -3.34642676 S2: 2.00000000 + State 35 Energy: -3.34460150 S2: 2.00000000 + State 36 Energy: -3.33673482 S2: 2.00000000 + State 37 Energy: -3.33619517 S2: 0.00000000 + State 38 Energy: -3.33546183 S2: 0.00000000 + State 39 Energy: -3.33340943 S2: 0.00000000 + State 40 Energy: -3.33146992 S2: 2.00000000 + State 41 Energy: -3.33110617 S2: 2.00000000 + State 42 Energy: -3.31774104 S2: -0.00000000 + State 43 Energy: -3.31466699 S2: 0.00000000 + State 44 Energy: -3.30867126 S2: 0.00000000 + State 45 Energy: -3.30854593 S2: 2.00000000 + State 46 Energy: -3.30821139 S2: -0.00000000 + State 47 Energy: -3.30759898 S2: 2.00000000 + State 48 Energy: -3.29988922 S2: 6.00000000 + State 49 Energy: 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3.75000000 + State 39 Energy: -3.93439683 S2: 0.75000000 + State 40 Energy: -3.93157040 S2: 0.75000000 + State 41 Energy: -3.92924729 S2: 3.75000000 + State 42 Energy: -3.92157351 S2: 0.75000000 + State 43 Energy: -3.92079761 S2: 0.75000000 + State 44 Energy: -3.91498096 S2: 0.75000000 + State 45 Energy: -3.91188891 S2: 0.75000000 + State 46 Energy: -3.89995310 S2: 0.75000000 + State 47 Energy: -3.89701132 S2: 0.75000000 + State 48 Energy: -3.89610723 S2: 0.75000000 + State 49 Energy: -3.88781884 S2: 3.75000000 + State 50 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + State 1 Energy: -4.09019687 S2: 0.75000000 + State 2 Energy: -4.01798078 S2: 0.75000000 + State 3 Energy: -4.01233006 S2: 0.75000000 + State 4 Energy: -3.98702773 S2: 0.75000000 + State 5 Energy: -3.95868205 S2: 3.75000000 + State 6 Energy: -3.94573245 S2: 3.75000000 + State 7 Energy: -3.91593733 S2: 0.75000000 + State 8 Energy: -3.91293987 S2: 0.75000000 + State 9 Energy: -3.88940976 S2: 0.75000000 + State 10 Energy: -3.88838490 S2: 0.75000000 + State 11 Energy: -3.88118144 S2: 3.75000000 + State 12 Energy: -3.87760397 S2: 3.75000000 + State 13 Energy: -3.87057065 S2: 3.75000000 + State 14 Energy: -3.85258208 S2: 3.75000000 + State 15 Energy: -3.84564729 S2: 0.75000000 + State 16 Energy: -3.84476554 S2: 0.75000000 + State 17 Energy: -3.83813666 S2: 0.75000000 + State 18 Energy: -3.83169924 S2: 0.75000000 + State 19 Energy: -3.82850924 S2: 0.75000000 + State 20 Energy: -3.82816505 S2: 0.75000000 + State 21 Energy: -3.81228885 S2: 0.75000000 + State 22 Energy: -3.80858329 S2: 3.75000000 + State 23 Energy: -3.79879602 S2: 0.75000000 + State 24 Energy: -3.79597687 S2: 0.75000000 + State 25 Energy: -3.79509479 S2: 0.75000000 + State 26 Energy: -3.79381251 S2: 3.75000000 + State 27 Energy: -3.78644218 S2: 0.75000000 + State 28 Energy: -3.78343887 S2: 0.75000000 + State 29 Energy: -3.77079448 S2: 3.75000000 + State 30 Energy: -3.76890960 S2: 0.75000000 + State 31 Energy: -3.76378165 S2: 3.75000000 + State 32 Energy: -3.76142468 S2: 8.75000000 + State 33 Energy: -3.76113523 S2: 8.75000000 + State 34 Energy: -3.76011767 S2: 0.75000000 + State 35 Energy: -3.75826356 S2: 0.75000000 + State 36 Energy: -3.75556908 S2: 3.75000000 + State 37 Energy: -3.75504563 S2: 0.75000000 + State 38 Energy: -3.74686465 S2: 0.75000000 + State 39 Energy: -3.74642689 S2: 0.75000000 + State 40 Energy: -3.74385777 S2: 3.75000000 + State 41 Energy: -3.74005050 S2: 0.75000000 + State 42 Energy: -3.73541616 S2: 3.75000000 + State 43 Energy: -3.73097700 S2: 0.75000000 + State 44 Energy: -3.73066362 S2: 0.75000000 + State 45 Energy: -3.72915171 S2: 0.75000000 + State 46 Energy: -3.71391376 S2: 0.75000000 + State 47 Energy: -3.71153031 S2: 0.75000000 + State 48 Energy: -3.70502669 S2: 0.75000000 + State 49 Energy: -3.70291816 S2: 3.75000000 + State 50 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + State 1 Energy: -4.06959705 S2: 0.00000000 + State 2 Energy: -4.00719907 S2: 2.00000000 + State 3 Energy: -3.99741634 S2: 2.00000000 + State 4 Energy: -3.98505785 S2: -0.00000000 + State 5 Energy: -3.94592836 S2: 0.00000000 + State 6 Energy: -3.90973116 S2: 2.00000000 + State 7 Energy: -3.89857425 S2: 2.00000000 + State 8 Energy: -3.89513366 S2: 2.00000000 + State 9 Energy: -3.89507633 S2: 0.00000000 + State 10 Energy: -3.88423911 S2: 0.00000000 + State 11 Energy: -3.87863987 S2: -0.00000000 + State 12 Energy: -3.86590842 S2: -0.00000000 + State 13 Energy: -3.85902011 S2: 6.00000000 + State 14 Energy: -3.84779776 S2: 0.00000000 + State 15 Energy: -3.83460060 S2: 2.00000000 + State 16 Energy: -3.83420325 S2: 2.00000000 + State 17 Energy: -3.82226446 S2: 2.00000000 + State 18 Energy: -3.81537614 S2: 2.00000000 + State 19 Energy: -3.81504166 S2: -0.00000000 + State 20 Energy: -3.80487600 S2: 6.00000000 + State 21 Energy: -3.80081062 S2: 2.00000000 + State 22 Energy: -3.79607162 S2: -0.00000000 + State 23 Energy: -3.79377357 S2: 2.00000000 + State 24 Energy: -3.78370942 S2: 2.00000000 + State 25 Energy: -3.77049122 S2: 2.00000000 + State 26 Energy: -3.76760468 S2: -0.00000000 + State 27 Energy: -3.76572669 S2: -0.00000000 + State 28 Energy: -3.76571384 S2: 6.00000000 + State 29 Energy: -3.75516485 S2: 2.00000000 + State 30 Energy: -3.75233882 S2: 2.00000000 + State 31 Energy: -3.75201280 S2: 0.00000000 + State 32 Energy: -3.74332985 S2: 2.00000000 + State 33 Energy: -3.73807596 S2: 2.00000000 + State 34 Energy: -3.71964963 S2: 2.00000000 + State 35 Energy: -3.71530669 S2: 0.00000000 + State 36 Energy: -3.71380577 S2: 2.00000000 + State 37 Energy: -3.71271093 S2: 2.00000000 + State 38 Energy: -3.71164831 S2: 0.00000000 + State 39 Energy: -3.70989421 S2: 2.00000000 + State 40 Energy: -3.70617004 S2: 0.00000000 + State 41 Energy: -3.70445880 S2: 2.00000000 + State 42 Energy: -3.68906306 S2: 0.00000000 + State 43 Energy: -3.68843249 S2: -0.00000000 + State 44 Energy: -3.68693954 S2: 2.00000000 + State 45 Energy: -3.68233271 S2: -0.00000000 + State 46 Energy: -3.68013936 S2: -0.00000000 + State 47 Energy: -3.67927266 S2: 6.00000000 + State 48 Energy: -3.67812094 S2: 0.00000000 + State 49 Energy: -3.67714940 S2: 2.00000000 + State 50 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + State 1 Energy: -4.00719907 S2: 2.00000000 + State 2 Energy: -3.99741634 S2: 2.00000000 + State 3 Energy: -3.90973116 S2: 2.00000000 + State 4 Energy: -3.89857425 S2: 2.00000000 + State 5 Energy: -3.89513366 S2: 2.00000000 + State 6 Energy: -3.85902011 S2: 6.00000000 + State 7 Energy: -3.83460060 S2: 2.00000000 + State 8 Energy: -3.83420325 S2: 2.00000000 + State 9 Energy: -3.82226446 S2: 2.00000000 + State 10 Energy: -3.81537614 S2: 2.00000000 + State 11 Energy: -3.80487600 S2: 6.00000000 + State 12 Energy: -3.80081062 S2: 2.00000000 + State 13 Energy: -3.79377357 S2: 2.00000000 + State 14 Energy: -3.78370942 S2: 2.00000000 + State 15 Energy: -3.77049122 S2: 2.00000000 + State 16 Energy: -3.76571384 S2: 6.00000000 + State 17 Energy: -3.75516485 S2: 2.00000000 + State 18 Energy: -3.75233882 S2: 2.00000000 + State 19 Energy: -3.74332985 S2: 2.00000000 + State 20 Energy: -3.73807596 S2: 2.00000000 + State 21 Energy: -3.71964963 S2: 2.00000000 + State 22 Energy: -3.71380577 S2: 2.00000000 + State 23 Energy: -3.71271093 S2: 2.00000000 + State 24 Energy: -3.70989421 S2: 2.00000000 + State 25 Energy: -3.70445880 S2: 2.00000000 + State 26 Energy: -3.68693954 S2: 2.00000000 + State 27 Energy: -3.67927266 S2: 6.00000000 + State 28 Energy: -3.67714940 S2: 2.00000000 + State 29 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + State 1 Energy: -4.24377780 S2: 2.00000000 + State 2 Energy: -4.17502636 S2: 2.00000000 + State 3 Energy: -4.15342929 S2: 2.00000000 + State 4 Energy: -4.14416529 S2: 2.00000000 + State 5 Energy: -4.10349984 S2: 2.00000000 + State 6 Energy: -4.10113291 S2: 2.00000000 + State 7 Energy: -4.07583164 S2: 2.00000000 + State 8 Energy: -4.07307443 S2: 2.00000000 + State 9 Energy: -4.05782878 S2: 2.00000000 + State 10 Energy: -4.05725655 S2: 2.00000000 + State 11 Energy: -4.05285303 S2: 6.00000000 + State 12 Energy: -4.04931800 S2: 2.00000000 + State 13 Energy: -4.03054224 S2: 6.00000000 + State 14 Energy: -4.02368965 S2: 6.00000000 + State 15 Energy: -4.01608633 S2: 2.00000000 + State 16 Energy: -4.01394554 S2: 6.00000000 + State 17 Energy: -4.00534777 S2: 2.00000000 + State 18 Energy: -3.98904409 S2: 2.00000000 + State 19 Energy: -3.97312199 S2: 6.00000000 + State 20 Energy: -3.96804132 S2: 2.00000000 + State 21 Energy: -3.96325994 S2: 2.00000000 + State 22 Energy: -3.96180280 S2: 2.00000000 + State 23 Energy: -3.96079196 S2: 2.00000000 + State 24 Energy: -3.95430934 S2: 2.00000000 + State 25 Energy: -3.94182863 S2: 6.00000000 + State 26 Energy: -3.94083422 S2: 2.00000000 + State 27 Energy: -3.92584294 S2: 2.00000000 + State 28 Energy: -3.92512627 S2: 2.00000000 + State 29 Energy: -3.92342564 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + State 1 Energy: -4.13763485 S2: 3.75000000 + State 2 Energy: -4.13185832 S2: 3.75000000 + State 3 Energy: -4.07038486 S2: 3.75000000 + State 4 Energy: -4.06568722 S2: 3.75000000 + State 5 Energy: -4.05774860 S2: 3.75000000 + State 6 Energy: -4.04235624 S2: 3.75000000 + State 7 Energy: -3.99697941 S2: 3.75000000 + State 8 Energy: -3.97549549 S2: 3.75000000 + State 9 Energy: -3.95734319 S2: 3.75000000 + State 10 Energy: -3.95201384 S2: 3.75000000 + State 11 Energy: -3.94848348 S2: 3.75000000 + State 12 Energy: -3.94216507 S2: 8.75000000 + State 13 Energy: -3.94196546 S2: 8.75000000 + State 14 Energy: -3.93721441 S2: 3.75000000 + State 15 Energy: -3.92924729 S2: 3.75000000 + State 16 Energy: -3.88781884 S2: 3.75000000 + State 17 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + State 1 Energy: -3.55278414 S2: 3.75000000 + State 2 Energy: -3.44569190 S2: 3.75000000 + State 3 Energy: -3.38920247 S2: 3.75000000 + State 4 Energy: -3.36375289 S2: 3.75000000 + State 5 Energy: -3.34200253 S2: 3.75000000 + State 6 Energy: -3.32463229 S2: 3.75000000 + State 7 Energy: -3.30072199 S2: 3.75000000 + State 8 Energy: -3.29117333 S2: 3.75000000 + State 9 Energy: -3.24427309 S2: 3.75000000 + State 10 Energy: -3.24030270 S2: 3.75000000 + State 11 Energy: -3.17463404 S2: 3.75000000 + State 12 Energy: -3.15491195 S2: 3.75000000 + State 13 Energy: -3.14045771 S2: 3.75000000 + State 14 Energy: -3.13101440 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + State 1 Energy: -3.94216507 S2: 8.75000000 + State 2 Energy: -3.94196546 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + State 1 Energy: -4.00719907 S2: 2.00000000 + State 2 Energy: -3.99741634 S2: 2.00000000 + State 3 Energy: -3.90973116 S2: 2.00000000 + State 4 Energy: -3.89857425 S2: 2.00000000 + State 5 Energy: -3.89513366 S2: 2.00000000 + State 6 Energy: -3.85902011 S2: 6.00000000 + State 7 Energy: -3.83460060 S2: 2.00000000 + State 8 Energy: -3.83420325 S2: 2.00000000 + State 9 Energy: -3.82226446 S2: 2.00000000 + State 10 Energy: -3.81537614 S2: 2.00000000 + State 11 Energy: -3.80487600 S2: 6.00000000 + State 12 Energy: -3.80081062 S2: 2.00000000 + State 13 Energy: -3.79377357 S2: 2.00000000 + State 14 Energy: -3.78370942 S2: 2.00000000 + State 15 Energy: -3.77049122 S2: 2.00000000 + State 16 Energy: -3.76571384 S2: 6.00000000 + State 17 Energy: -3.75516485 S2: 2.00000000 + State 18 Energy: -3.75233882 S2: 2.00000000 + State 19 Energy: -3.74332985 S2: 2.00000000 + State 20 Energy: -3.73807596 S2: 2.00000000 + State 21 Energy: -3.71964963 S2: 2.00000000 + State 22 Energy: -3.71380577 S2: 2.00000000 + State 23 Energy: -3.71271093 S2: 2.00000000 + State 24 Energy: -3.70989421 S2: 2.00000000 + State 25 Energy: -3.70445880 S2: 2.00000000 + State 26 Energy: -3.68693954 S2: 2.00000000 + State 27 Energy: -3.67927266 S2: 6.00000000 + State 28 Energy: -3.67714940 S2: 2.00000000 + State 29 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + State 1 Energy: -2.99638284 S2: 3.75000000 + State 2 Energy: -2.88383921 S2: 3.75000000 + State 3 Energy: -2.81818966 S2: 3.75000000 + State 4 Energy: -2.80752327 S2: 3.75000000 + State 5 Energy: -2.77735355 S2: 3.75000000 + State 6 Energy: -2.76423484 S2: 3.75000000 + State 7 Energy: -2.73259070 S2: 3.75000000 + State 8 Energy: -2.72949185 S2: 3.75000000 + State 9 Energy: -2.68198289 S2: 3.75000000 + State 10 Energy: -2.67521714 S2: 3.75000000 + State 11 Energy: -2.61160426 S2: 3.75000000 + State 12 Energy: -2.58870489 S2: 3.75000000 + State 13 Energy: -2.56796539 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + State 1 Energy: -3.61781735 S2: 0.75000000 + State 2 Energy: -3.60973981 S2: 0.75000000 + State 3 Energy: -3.55278414 S2: 3.75000000 + State 4 Energy: -3.52483355 S2: 0.75000000 + State 5 Energy: -3.52263033 S2: 0.75000000 + State 6 Energy: -3.50571900 S2: 0.75000000 + State 7 Energy: -3.48145825 S2: 0.75000000 + State 8 Energy: -3.44569190 S2: 3.75000000 + State 9 Energy: -3.42038575 S2: 0.75000000 + State 10 Energy: -3.41717245 S2: 0.75000000 + State 11 Energy: -3.41568839 S2: 0.75000000 + State 12 Energy: -3.39856506 S2: 0.75000000 + State 13 Energy: -3.38975498 S2: 0.75000000 + State 14 Energy: -3.38920247 S2: 3.75000000 + State 15 Energy: -3.38732755 S2: 0.75000000 + State 16 Energy: -3.36375289 S2: 3.75000000 + State 17 Energy: -3.35364268 S2: 0.75000000 + State 18 Energy: -3.34483821 S2: 0.75000000 + State 19 Energy: -3.34415106 S2: 0.75000000 + State 20 Energy: -3.34200253 S2: 3.75000000 + State 21 Energy: -3.32463229 S2: 3.75000000 + State 22 Energy: -3.31941728 S2: 0.75000000 + State 23 Energy: -3.31522555 S2: 0.75000000 + State 24 Energy: -3.31505709 S2: 0.75000000 + State 25 Energy: -3.30796019 S2: 0.75000000 + State 26 Energy: -3.30072199 S2: 3.75000000 + State 27 Energy: -3.29349155 S2: 0.75000000 + State 28 Energy: -3.29117333 S2: 3.75000000 + State 29 Energy: -3.27889538 S2: 0.75000000 + State 30 Energy: -3.26946247 S2: 0.75000000 + State 31 Energy: -3.24732391 S2: 0.75000000 + State 32 Energy: -3.24427309 S2: 3.75000000 + State 33 Energy: -3.24030270 S2: 3.75000000 + State 34 Energy: -3.22173598 S2: 0.75000000 + State 35 Energy: -3.21200030 S2: 0.75000000 + State 36 Energy: -3.20998362 S2: 0.75000000 + State 37 Energy: -3.20945000 S2: 0.75000000 + State 38 Energy: -3.20602485 S2: 0.75000000 + State 39 Energy: -3.19637493 S2: 0.75000000 + State 40 Energy: -3.19226889 S2: 0.75000000 + State 41 Energy: -3.18534674 S2: 0.75000000 + State 42 Energy: -3.18216012 S2: 0.75000000 + State 43 Energy: -3.17775827 S2: 0.75000000 + State 44 Energy: -3.17463404 S2: 3.75000000 + State 45 Energy: -3.16758287 S2: 0.75000000 + State 46 Energy: -3.15491195 S2: 3.75000000 + State 47 Energy: -3.14045771 S2: 3.75000000 + State 48 Energy: -3.13510205 S2: 0.75000000 + State 49 Energy: -3.13101440 S2: 3.75000000 + State 50 Energy: -3.12527177 S2: 0.75000000 +IDX002:DIM4096:007|008|009|010|011|012| + Number of embedded electrons a,b: 3.000000 3.000000 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 6 Dimension: 1 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 0 Dimension: 1 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + State 1 Energy: -3.61793929 S2: 0.75000000 + State 2 Energy: -3.60987384 S2: 0.75000000 + State 3 Energy: -3.55290171 S2: 3.75000000 + State 4 Energy: -3.52495178 S2: 0.75000000 + State 5 Energy: -3.52274474 S2: 0.75000000 + State 6 Energy: -3.50584045 S2: 0.75000000 + State 7 Energy: -3.48158039 S2: 0.75000000 + State 8 Energy: -3.44581268 S2: 3.75000000 + State 9 Energy: -3.42049471 S2: 0.75000000 + State 10 Energy: -3.41729730 S2: 0.75000000 + State 11 Energy: -3.41578993 S2: 0.75000000 + State 12 Energy: -3.39868388 S2: 0.75000000 + State 13 Energy: -3.38987423 S2: 0.75000000 + State 14 Energy: -3.38932608 S2: 3.75000000 + State 15 Energy: -3.38744659 S2: 0.75000000 + State 16 Energy: -3.36385856 S2: 3.75000000 + State 17 Energy: -3.35375265 S2: 0.75000000 + State 18 Energy: -3.34495942 S2: 0.75000000 + State 19 Energy: -3.34424807 S2: 0.75000000 + State 20 Energy: -3.34211862 S2: 3.75000000 + State 21 Energy: -3.32474105 S2: 3.75000000 + State 22 Energy: -3.31953872 S2: 0.75000000 + State 23 Energy: -3.31534217 S2: 0.75000000 + State 24 Energy: -3.31515415 S2: 0.75000000 + State 25 Energy: -3.30808129 S2: 0.75000000 + State 26 Energy: -3.30084140 S2: 3.75000000 + State 27 Energy: -3.29361100 S2: 0.75000000 + State 28 Energy: -3.29127970 S2: 3.75000000 + State 29 Energy: -3.27900513 S2: 0.75000000 + State 30 Energy: -3.26957604 S2: 0.75000000 + State 31 Energy: -3.24743447 S2: 0.75000000 + State 32 Energy: -3.24438179 S2: 3.75000000 + State 33 Energy: -3.24039754 S2: 3.75000000 + State 34 Energy: -3.22184419 S2: 0.75000000 + State 35 Energy: -3.21210503 S2: 0.75000000 + State 36 Energy: -3.21010781 S2: 0.75000000 + State 37 Energy: -3.20955438 S2: 0.75000000 + State 38 Energy: -3.20613790 S2: 0.75000000 + State 39 Energy: -3.19648619 S2: 0.75000000 + State 40 Energy: -3.19236735 S2: 0.75000000 + State 41 Energy: -3.18546762 S2: 0.75000000 + State 42 Energy: -3.18226392 S2: 0.75000000 + State 43 Energy: -3.17787325 S2: 0.75000000 + State 44 Energy: -3.17472850 S2: 3.75000000 + State 45 Energy: -3.16769367 S2: 0.75000000 + State 46 Energy: -3.15501650 S2: 3.75000000 + State 47 Energy: -3.14056318 S2: 3.75000000 + State 48 Energy: -3.13521219 S2: 0.75000000 + State 49 Energy: -3.13112912 S2: 3.75000000 + State 50 Energy: -3.12538277 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + State 1 Energy: -3.04950878 S2: 0.75000000 + State 2 Energy: -3.03448618 S2: 0.75000000 + State 3 Energy: -2.99642556 S2: 3.75000000 + State 4 Energy: -2.96931005 S2: 0.75000000 + State 5 Energy: -2.96537458 S2: 0.75000000 + State 6 Energy: -2.92967318 S2: 0.75000000 + State 7 Energy: -2.91756062 S2: 0.75000000 + State 8 Energy: -2.88389075 S2: 3.75000000 + State 9 Energy: -2.86555867 S2: 0.75000000 + State 10 Energy: -2.86387049 S2: 0.75000000 + State 11 Energy: -2.85063554 S2: 0.75000000 + State 12 Energy: -2.83268465 S2: 0.75000000 + State 13 Energy: -2.82711889 S2: 0.75000000 + State 14 Energy: -2.81824169 S2: 3.75000000 + State 15 Energy: -2.80851128 S2: 0.75000000 + State 16 Energy: -2.80756315 S2: 3.75000000 + State 17 Energy: -2.79055502 S2: 0.75000000 + State 18 Energy: -2.77986959 S2: 0.75000000 + State 19 Energy: -2.77740602 S2: 3.75000000 + State 20 Energy: -2.77538941 S2: 0.75000000 + State 21 Energy: -2.76427216 S2: 3.75000000 + State 22 Energy: -2.75567867 S2: 0.75000000 + State 23 Energy: -2.74778202 S2: 0.75000000 + State 24 Energy: -2.73632088 S2: 0.75000000 + State 25 Energy: -2.73263532 S2: 3.75000000 + State 26 Energy: -2.72954240 S2: 3.75000000 + State 27 Energy: -2.72797452 S2: 0.75000000 + State 28 Energy: -2.72559644 S2: 0.75000000 + State 29 Energy: -2.71101945 S2: 0.75000000 + State 30 Energy: -2.70562058 S2: 0.75000000 + State 31 Energy: -2.68658048 S2: 0.75000000 + State 32 Energy: -2.68201590 S2: 3.75000000 + State 33 Energy: -2.67525323 S2: 3.75000000 + State 34 Energy: -2.66057346 S2: 0.75000000 + State 35 Energy: -2.65327777 S2: 0.75000000 + State 36 Energy: -2.65222493 S2: 0.75000000 + State 37 Energy: -2.64657721 S2: 0.75000000 + State 38 Energy: -2.64166857 S2: 0.75000000 + State 39 Energy: -2.63550501 S2: 0.75000000 + State 40 Energy: -2.63159203 S2: 0.75000000 + State 41 Energy: -2.62167752 S2: 0.75000000 + State 42 Energy: -2.61163495 S2: 3.75000000 + State 43 Energy: -2.61122615 S2: 0.75000000 + State 44 Energy: -2.60709230 S2: 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State 7 Energy: -3.99708234 S2: 3.75000000 + State 8 Energy: -3.97559442 S2: 3.75000000 + State 9 Energy: -3.95743414 S2: 3.75000000 + State 10 Energy: -3.95210678 S2: 3.75000000 + State 11 Energy: -3.94857657 S2: 3.75000000 + State 12 Energy: -3.94226300 S2: 8.75000000 + State 13 Energy: -3.94205138 S2: 8.75000000 + State 14 Energy: -3.93731586 S2: 3.75000000 + State 15 Energy: -3.92935339 S2: 3.75000000 + State 16 Energy: -3.88791401 S2: 3.75000000 + State 17 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + State 1 Energy: -3.85912666 S2: 6.00000000 + State 2 Energy: -3.80498788 S2: 6.00000000 + State 3 Energy: -3.76581113 S2: 6.00000000 + State 4 Energy: -3.67937287 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + State 1 Energy: -3.63665395 S2: 2.00000000 + State 2 Energy: -3.61743592 S2: 2.00000000 + State 3 Energy: -3.54199800 S2: 2.00000000 + State 4 Energy: -3.52194371 S2: 2.00000000 + State 5 Energy: -3.51362426 S2: 2.00000000 + State 6 Energy: -3.49564146 S2: 6.00000000 + State 7 Energy: -3.45732666 S2: 2.00000000 + State 8 Energy: -3.45699954 S2: 2.00000000 + State 9 Energy: -3.44013358 S2: 2.00000000 + State 10 Energy: -3.43745188 S2: 2.00000000 + State 11 Energy: -3.43084301 S2: 6.00000000 + State 12 Energy: -3.42518980 S2: 2.00000000 + State 13 Energy: -3.41311905 S2: 2.00000000 + State 14 Energy: -3.40287042 S2: 2.00000000 + State 15 Energy: -3.40192414 S2: 2.00000000 + State 16 Energy: -3.39251242 S2: 6.00000000 + State 17 Energy: -3.37658031 S2: 2.00000000 + State 18 Energy: -3.37490648 S2: 2.00000000 + State 19 Energy: -3.37002551 S2: 2.00000000 + State 20 Energy: -3.35867868 S2: 2.00000000 + State 21 Energy: -3.34648423 S2: 2.00000000 + State 22 Energy: -3.34466036 S2: 2.00000000 + State 23 Energy: -3.33678981 S2: 2.00000000 + State 24 Energy: -3.33153727 S2: 2.00000000 + State 25 Energy: -3.33115441 S2: 2.00000000 + State 26 Energy: -3.30860966 S2: 2.00000000 + State 27 Energy: 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State 5 Energy: -3.87064648 S2: 3.75000000 + State 6 Energy: -3.85264314 S2: 3.75000000 + State 7 Energy: -3.80865709 S2: 3.75000000 + State 8 Energy: -3.79389342 S2: 3.75000000 + State 9 Energy: -3.77086218 S2: 3.75000000 + State 10 Energy: -3.76385018 S2: 3.75000000 + State 11 Energy: -3.76144711 S2: 8.75000000 + State 12 Energy: -3.76125873 S2: 8.75000000 + State 13 Energy: -3.75562884 S2: 3.75000000 + State 14 Energy: -3.74393457 S2: 3.75000000 + State 15 Energy: -3.73549482 S2: 3.75000000 + State 16 Energy: -3.70299270 S2: 3.75000000 + State 17 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + State 1 Energy: -3.55290171 S2: 3.75000000 + State 2 Energy: -3.44581268 S2: 3.75000000 + State 3 Energy: -3.38932608 S2: 3.75000000 + State 4 Energy: -3.36385856 S2: 3.75000000 + State 5 Energy: -3.34211862 S2: 3.75000000 + State 6 Energy: -3.32474105 S2: 3.75000000 + State 7 Energy: -3.30084140 S2: 3.75000000 + State 8 Energy: -3.29127970 S2: 3.75000000 + State 9 Energy: -3.24438179 S2: 3.75000000 + State 10 Energy: -3.24039754 S2: 3.75000000 + State 11 Energy: -3.17472850 S2: 3.75000000 + State 12 Energy: -3.15501650 S2: 3.75000000 + State 13 Energy: -3.14056318 S2: 3.75000000 + State 14 Energy: -3.13112912 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + State 1 Energy: -3.49564146 S2: 6.00000000 + State 2 Energy: -3.43084301 S2: 6.00000000 + State 3 Energy: -3.39251242 S2: 6.00000000 + State 4 Energy: -3.29993663 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + State 1 Energy: -3.85912666 S2: 6.00000000 + State 2 Energy: -3.80498788 S2: 6.00000000 + State 3 Energy: -3.76581113 S2: 6.00000000 + State 4 Energy: -3.67937287 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + State 1 Energy: -3.49564146 S2: 6.00000000 + State 2 Energy: -3.43084301 S2: 6.00000000 + State 3 Energy: -3.39251242 S2: 6.00000000 + State 4 Energy: -3.29993663 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + State 1 Energy: -4.09027114 S2: 0.75000000 + State 2 Energy: -4.01806130 S2: 0.75000000 + State 3 Energy: -4.01240046 S2: 0.75000000 + State 4 Energy: -3.98710500 S2: 0.75000000 + State 5 Energy: -3.95875551 S2: 3.75000000 + State 6 Energy: -3.94581628 S2: 3.75000000 + State 7 Energy: -3.91602025 S2: 0.75000000 + State 8 Energy: -3.91300059 S2: 0.75000000 + State 9 Energy: -3.88947957 S2: 0.75000000 + State 10 Energy: -3.88846964 S2: 0.75000000 + State 11 Energy: -3.88125132 S2: 3.75000000 + State 12 Energy: -3.87767821 S2: 3.75000000 + State 13 Energy: -3.87064648 S2: 3.75000000 + State 14 Energy: -3.85264314 S2: 3.75000000 + State 15 Energy: -3.84572605 S2: 0.75000000 + State 16 Energy: -3.84483734 S2: 0.75000000 + State 17 Energy: -3.83820645 S2: 0.75000000 + State 18 Energy: -3.83177642 S2: 0.75000000 + State 19 Energy: -3.82857809 S2: 0.75000000 + State 20 Energy: -3.82823961 S2: 0.75000000 + State 21 Energy: -3.81237240 S2: 0.75000000 + State 22 Energy: -3.80865709 S2: 3.75000000 + State 23 Energy: -3.79887145 S2: 0.75000000 + State 24 Energy: -3.79605473 S2: 0.75000000 + State 25 Energy: -3.79517000 S2: 0.75000000 + State 26 Energy: -3.79389342 S2: 3.75000000 + State 27 Energy: -3.78650772 S2: 0.75000000 + State 28 Energy: -3.78351647 S2: 0.75000000 + State 29 Energy: -3.77086218 S2: 3.75000000 + State 30 Energy: -3.76899153 S2: 0.75000000 + State 31 Energy: -3.76385018 S2: 3.75000000 + State 32 Energy: -3.76144711 S2: 8.75000000 + State 33 Energy: -3.76125873 S2: 8.75000000 + State 34 Energy: -3.76020403 S2: 0.75000000 + State 35 Energy: -3.75833424 S2: 0.75000000 + State 36 Energy: -3.75562884 S2: 3.75000000 + State 37 Energy: -3.75512181 S2: 0.75000000 + State 38 Energy: -3.74691617 S2: 0.75000000 + State 39 Energy: -3.74651477 S2: 0.75000000 + State 40 Energy: -3.74393457 S2: 3.75000000 + State 41 Energy: -3.74012270 S2: 0.75000000 + State 42 Energy: -3.73549482 S2: 3.75000000 + State 43 Energy: 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State 14 Energy: -4.07592051 S2: 2.00000000 + State 15 Energy: -4.07315515 S2: 2.00000000 + State 16 Energy: -4.06023577 S2: -0.00000000 + State 17 Energy: -4.05792252 S2: 2.00000000 + State 18 Energy: -4.05732212 S2: 2.00000000 + State 19 Energy: -4.05293404 S2: 6.00000000 + State 20 Energy: -4.04941551 S2: 2.00000000 + State 21 Energy: -4.04204022 S2: 0.00000000 + State 22 Energy: -4.03153444 S2: -0.00000000 + State 23 Energy: -4.03063194 S2: 6.00000000 + State 24 Energy: -4.02377945 S2: 6.00000000 + State 25 Energy: -4.01616979 S2: 2.00000000 + State 26 Energy: -4.01464184 S2: 0.00000000 + State 27 Energy: -4.01402731 S2: 6.00000000 + State 28 Energy: -4.00544060 S2: 2.00000000 + State 29 Energy: -4.00289473 S2: 0.00000000 + State 30 Energy: -3.99298089 S2: 0.00000000 + State 31 Energy: -3.98998561 S2: 0.00000000 + State 32 Energy: -3.98913276 S2: 2.00000000 + State 33 Energy: -3.97564767 S2: -0.00000000 + State 34 Energy: -3.97320947 S2: 6.00000000 + State 35 Energy: -3.96812568 S2: 2.00000000 + State 36 Energy: -3.96335312 S2: 2.00000000 + State 37 Energy: -3.96189361 S2: 2.00000000 + State 38 Energy: -3.96172297 S2: 0.00000000 + State 39 Energy: -3.96087106 S2: 2.00000000 + State 40 Energy: -3.95439763 S2: 2.00000000 + State 41 Energy: -3.94581519 S2: 0.00000000 + State 42 Energy: -3.94190757 S2: 6.00000000 + State 43 Energy: -3.94092296 S2: 2.00000000 + State 44 Energy: -3.93611043 S2: -0.00000000 + State 45 Energy: -3.93334390 S2: -0.00000000 + State 46 Energy: -3.92590501 S2: 2.00000000 + State 47 Energy: -3.92522631 S2: 2.00000000 + State 48 Energy: -3.92349911 S2: 6.00000000 + State 49 Energy: -3.91924223 S2: 0.00000000 + State 50 Energy: -3.90892761 S2: 0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + State 1 Energy: -3.95875551 S2: 3.75000000 + State 2 Energy: -3.94581628 S2: 3.75000000 + State 3 Energy: -3.88125132 S2: 3.75000000 + State 4 Energy: -3.87767821 S2: 3.75000000 + State 5 Energy: -3.87064648 S2: 3.75000000 + State 6 Energy: -3.85264314 S2: 3.75000000 + State 7 Energy: -3.80865709 S2: 3.75000000 + State 8 Energy: -3.79389342 S2: 3.75000000 + State 9 Energy: -3.77086218 S2: 3.75000000 + State 10 Energy: -3.76385018 S2: 3.75000000 + State 11 Energy: -3.76144711 S2: 8.75000000 + State 12 Energy: -3.76125873 S2: 8.75000000 + State 13 Energy: -3.75562884 S2: 3.75000000 + State 14 Energy: -3.74393457 S2: 3.75000000 + State 15 Energy: -3.73549482 S2: 3.75000000 + State 16 Energy: -3.70299270 S2: 3.75000000 + State 17 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + State 1 Energy: -3.04950878 S2: 0.75000000 + State 2 Energy: -3.03448618 S2: 0.75000000 + State 3 Energy: -2.99642556 S2: 3.75000000 + State 4 Energy: -2.96931005 S2: 0.75000000 + State 5 Energy: -2.96537458 S2: 0.75000000 + State 6 Energy: -2.92967318 S2: 0.75000000 + State 7 Energy: -2.91756062 S2: 0.75000000 + State 8 Energy: -2.88389075 S2: 3.75000000 + State 9 Energy: -2.86555867 S2: 0.75000000 + State 10 Energy: -2.86387049 S2: 0.75000000 + State 11 Energy: -2.85063554 S2: 0.75000000 + State 12 Energy: -2.83268465 S2: 0.75000000 + State 13 Energy: -2.82711889 S2: 0.75000000 + State 14 Energy: -2.81824169 S2: 3.75000000 + State 15 Energy: -2.80851128 S2: 0.75000000 + State 16 Energy: -2.80756315 S2: 3.75000000 + State 17 Energy: -2.79055502 S2: 0.75000000 + State 18 Energy: -2.77986959 S2: 0.75000000 + State 19 Energy: -2.77740602 S2: 3.75000000 + State 20 Energy: -2.77538941 S2: 0.75000000 + State 21 Energy: -2.76427216 S2: 3.75000000 + State 22 Energy: -2.75567867 S2: 0.75000000 + State 23 Energy: -2.74778202 S2: 0.75000000 + State 24 Energy: -2.73632088 S2: 0.75000000 + State 25 Energy: -2.73263532 S2: 3.75000000 + State 26 Energy: -2.72954240 S2: 3.75000000 + State 27 Energy: -2.72797452 S2: 0.75000000 + State 28 Energy: -2.72559644 S2: 0.75000000 + State 29 Energy: -2.71101945 S2: 0.75000000 + State 30 Energy: -2.70562058 S2: 0.75000000 + State 31 Energy: -2.68658048 S2: 0.75000000 + State 32 Energy: -2.68201590 S2: 3.75000000 + State 33 Energy: -2.67525323 S2: 3.75000000 + State 34 Energy: -2.66057346 S2: 0.75000000 + State 35 Energy: -2.65327777 S2: 0.75000000 + State 36 Energy: -2.65222493 S2: 0.75000000 + State 37 Energy: -2.64657721 S2: 0.75000000 + State 38 Energy: -2.64166857 S2: 0.75000000 + State 39 Energy: -2.63550501 S2: 0.75000000 + State 40 Energy: -2.63159203 S2: 0.75000000 + State 41 Energy: -2.62167752 S2: 0.75000000 + State 42 Energy: -2.61163495 S2: 3.75000000 + State 43 Energy: -2.61122615 S2: 0.75000000 + State 44 Energy: -2.60709230 S2: 0.75000000 + State 45 Energy: -2.60217633 S2: 0.75000000 + State 46 Energy: -2.58875378 S2: 3.75000000 + State 47 Energy: -2.56878586 S2: 0.75000000 + State 48 Energy: -2.56800499 S2: 3.75000000 + State 49 Energy: -2.56184424 S2: 0.75000000 + State 50 Energy: -2.55967036 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + State 1 Energy: -4.28271919 S2: 0.75000000 + State 2 Energy: -4.20553290 S2: 0.75000000 + State 3 Energy: -4.19331879 S2: 0.75000000 + State 4 Energy: -4.18171405 S2: 0.75000000 + State 5 Energy: -4.13772766 S2: 3.75000000 + State 6 Energy: -4.13196580 S2: 3.75000000 + State 7 Energy: -4.10983280 S2: 0.75000000 + State 8 Energy: -4.10963864 S2: 0.75000000 + State 9 Energy: -4.08045165 S2: 0.75000000 + State 10 Energy: -4.07121259 S2: 0.75000000 + State 11 Energy: -4.07049578 S2: 3.75000000 + State 12 Energy: -4.06578302 S2: 3.75000000 + State 13 Energy: -4.05784472 S2: 3.75000000 + State 14 Energy: -4.04244608 S2: 3.75000000 + State 15 Energy: -4.03491865 S2: 0.75000000 + State 16 Energy: -4.03205846 S2: 0.75000000 + State 17 Energy: -4.02697221 S2: 0.75000000 + State 18 Energy: -4.01962992 S2: 0.75000000 + State 19 Energy: -4.01667621 S2: 0.75000000 + State 20 Energy: -4.01275833 S2: 0.75000000 + State 21 Energy: -4.00076732 S2: 0.75000000 + State 22 Energy: -3.99708234 S2: 3.75000000 + State 23 Energy: -3.99400320 S2: 0.75000000 + State 24 Energy: -3.97961622 S2: 0.75000000 + State 25 Energy: -3.97876778 S2: 0.75000000 + State 26 Energy: -3.97689901 S2: 0.75000000 + State 27 Energy: -3.97559442 S2: 3.75000000 + State 28 Energy: -3.97014182 S2: 0.75000000 + State 29 Energy: -3.96000735 S2: 0.75000000 + State 30 Energy: -3.95743414 S2: 3.75000000 + State 31 Energy: -3.95482496 S2: 0.75000000 + State 32 Energy: -3.95210678 S2: 3.75000000 + State 33 Energy: -3.94857657 S2: 3.75000000 + State 34 Energy: -3.94690517 S2: 0.75000000 + State 35 Energy: -3.94226300 S2: 8.75000000 + State 36 Energy: -3.94205138 S2: 8.75000000 + State 37 Energy: -3.94109223 S2: 0.75000000 + State 38 Energy: -3.93731586 S2: 3.75000000 + State 39 Energy: -3.93448662 S2: 0.75000000 + State 40 Energy: -3.93166668 S2: 0.75000000 + State 41 Energy: -3.92935339 S2: 3.75000000 + State 42 Energy: -3.92166838 S2: 0.75000000 + State 43 Energy: -3.92089048 S2: 0.75000000 + State 44 Energy: -3.91506716 S2: 0.75000000 + State 45 Energy: -3.91198288 S2: 0.75000000 + State 46 Energy: -3.90004659 S2: 0.75000000 + State 47 Energy: -3.89709677 S2: 0.75000000 + State 48 Energy: -3.89621649 S2: 0.75000000 + State 49 Energy: -3.88791401 S2: 3.75000000 + State 50 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + State 1 Energy: -4.05293404 S2: 6.00000000 + State 2 Energy: -4.03063194 S2: 6.00000000 + State 3 Energy: -4.02377945 S2: 6.00000000 + State 4 Energy: -4.01402731 S2: 6.00000000 + State 5 Energy: -3.97320947 S2: 6.00000000 + State 6 Energy: -3.94190757 S2: 6.00000000 + State 7 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + State 1 Energy: -3.76144711 S2: 8.75000000 + State 2 Energy: -3.76125873 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + State 1 Energy: -3.76144711 S2: 8.75000000 + State 2 Energy: -3.76125873 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + State 1 Energy: -4.24387115 S2: 2.00000000 + State 2 Energy: -4.17510507 S2: 2.00000000 + State 3 Energy: -4.15352857 S2: 2.00000000 + State 4 Energy: -4.14425906 S2: 2.00000000 + State 5 Energy: -4.10358423 S2: 2.00000000 + State 6 Energy: -4.10123035 S2: 2.00000000 + State 7 Energy: -4.07592051 S2: 2.00000000 + State 8 Energy: -4.07315515 S2: 2.00000000 + State 9 Energy: -4.05792252 S2: 2.00000000 + State 10 Energy: -4.05732212 S2: 2.00000000 + State 11 Energy: -4.05293404 S2: 6.00000000 + State 12 Energy: -4.04941551 S2: 2.00000000 + State 13 Energy: -4.03063194 S2: 6.00000000 + State 14 Energy: -4.02377945 S2: 6.00000000 + State 15 Energy: -4.01616979 S2: 2.00000000 + State 16 Energy: -4.01402731 S2: 6.00000000 + State 17 Energy: -4.00544060 S2: 2.00000000 + State 18 Energy: -3.98913276 S2: 2.00000000 + State 19 Energy: -3.97320947 S2: 6.00000000 + State 20 Energy: -3.96812568 S2: 2.00000000 + State 21 Energy: -3.96335312 S2: 2.00000000 + State 22 Energy: -3.96189361 S2: 2.00000000 + State 23 Energy: -3.96087106 S2: 2.00000000 + State 24 Energy: -3.95439763 S2: 2.00000000 + State 25 Energy: -3.94190757 S2: 6.00000000 + State 26 Energy: -3.94092296 S2: 2.00000000 + State 27 Energy: -3.92590501 S2: 2.00000000 + State 28 Energy: -3.92522631 S2: 2.00000000 + State 29 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + State 1 Energy: -4.05293404 S2: 6.00000000 + State 2 Energy: -4.03063194 S2: 6.00000000 + State 3 Energy: -4.02377945 S2: 6.00000000 + State 4 Energy: -4.01402731 S2: 6.00000000 + State 5 Energy: -3.97320947 S2: 6.00000000 + State 6 Energy: -3.94190757 S2: 6.00000000 + State 7 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + State 1 Energy: -3.68269299 S2: 0.00000000 + State 2 Energy: -3.63665395 S2: 2.00000000 + State 3 Energy: -3.61743592 S2: 2.00000000 + State 4 Energy: -3.60487818 S2: -0.00000000 + State 5 Energy: -3.56901051 S2: -0.00000000 + State 6 Energy: -3.54199800 S2: 2.00000000 + State 7 Energy: -3.52200575 S2: 0.00000000 + State 8 Energy: -3.52194371 S2: 2.00000000 + State 9 Energy: -3.51386885 S2: 0.00000000 + State 10 Energy: -3.51362426 S2: 2.00000000 + State 11 Energy: -3.50312633 S2: -0.00000000 + State 12 Energy: -3.49564146 S2: 6.00000000 + State 13 Energy: -3.49079825 S2: -0.00000000 + State 14 Energy: -3.46625047 S2: -0.00000000 + State 15 Energy: -3.45732666 S2: 2.00000000 + State 16 Energy: -3.45699954 S2: 2.00000000 + State 17 Energy: -3.44013358 S2: 2.00000000 + State 18 Energy: -3.43902711 S2: 0.00000000 + State 19 Energy: -3.43745188 S2: 2.00000000 + State 20 Energy: -3.43084301 S2: 6.00000000 + State 21 Energy: -3.42518980 S2: 2.00000000 + State 22 Energy: -3.41766981 S2: -0.00000000 + State 23 Energy: -3.41311905 S2: 2.00000000 + State 24 Energy: -3.40287042 S2: 2.00000000 + State 25 Energy: -3.40192414 S2: 2.00000000 + State 26 Energy: -3.39251242 S2: 6.00000000 + State 27 Energy: -3.38812191 S2: -0.00000000 + State 28 Energy: -3.38212410 S2: -0.00000000 + State 29 Energy: -3.37798723 S2: -0.00000000 + State 30 Energy: -3.37658031 S2: 2.00000000 + State 31 Energy: -3.37490648 S2: 2.00000000 + State 32 Energy: -3.37002551 S2: 2.00000000 + State 33 Energy: -3.35867868 S2: 2.00000000 + State 34 Energy: -3.34648423 S2: 2.00000000 + State 35 Energy: -3.34466036 S2: 2.00000000 + State 36 Energy: -3.33678981 S2: 2.00000000 + State 37 Energy: -3.33626585 S2: 0.00000000 + State 38 Energy: -3.33551430 S2: -0.00000000 + State 39 Energy: -3.33347833 S2: 0.00000000 + State 40 Energy: -3.33153727 S2: 2.00000000 + State 41 Energy: -3.33115441 S2: 2.00000000 + State 42 Energy: -3.31779384 S2: -0.00000000 + State 43 Energy: -3.31472541 S2: -0.00000000 + State 44 Energy: -3.30872567 S2: -0.00000000 + State 45 Energy: -3.30860966 S2: 2.00000000 + State 46 Energy: -3.30825785 S2: 0.00000000 + State 47 Energy: -3.30766268 S2: 2.00000000 + State 48 Energy: -3.29993663 S2: 6.00000000 + State 49 Energy: -3.29964055 S2: 2.00000000 + State 50 Energy: -3.29496588 S2: 0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + State 1 Energy: -3.94226300 S2: 8.75000000 + State 2 Energy: -3.94205138 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + State 1 Energy: -4.28271919 S2: 0.75000000 + State 2 Energy: -4.20553290 S2: 0.75000000 + State 3 Energy: -4.19331879 S2: 0.75000000 + State 4 Energy: -4.18171405 S2: 0.75000000 + State 5 Energy: -4.13772766 S2: 3.75000000 + State 6 Energy: -4.13196580 S2: 3.75000000 + State 7 Energy: -4.10983280 S2: 0.75000000 + State 8 Energy: -4.10963864 S2: 0.75000000 + State 9 Energy: -4.08045165 S2: 0.75000000 + State 10 Energy: -4.07121259 S2: 0.75000000 + State 11 Energy: -4.07049578 S2: 3.75000000 + State 12 Energy: -4.06578302 S2: 3.75000000 + State 13 Energy: -4.05784472 S2: 3.75000000 + State 14 Energy: -4.04244608 S2: 3.75000000 + State 15 Energy: -4.03491865 S2: 0.75000000 + State 16 Energy: -4.03205846 S2: 0.75000000 + State 17 Energy: -4.02697221 S2: 0.75000000 + State 18 Energy: -4.01962992 S2: 0.75000000 + State 19 Energy: -4.01667621 S2: 0.75000000 + State 20 Energy: -4.01275833 S2: 0.75000000 + State 21 Energy: -4.00076732 S2: 0.75000000 + State 22 Energy: -3.99708234 S2: 3.75000000 + State 23 Energy: -3.99400320 S2: 0.75000000 + State 24 Energy: -3.97961622 S2: 0.75000000 + State 25 Energy: -3.97876778 S2: 0.75000000 + State 26 Energy: -3.97689901 S2: 0.75000000 + State 27 Energy: -3.97559442 S2: 3.75000000 + State 28 Energy: -3.97014182 S2: 0.75000000 + State 29 Energy: -3.96000735 S2: 0.75000000 + State 30 Energy: -3.95743414 S2: 3.75000000 + State 31 Energy: -3.95482496 S2: 0.75000000 + State 32 Energy: -3.95210678 S2: 3.75000000 + State 33 Energy: -3.94857657 S2: 3.75000000 + State 34 Energy: -3.94690517 S2: 0.75000000 + State 35 Energy: -3.94226300 S2: 8.75000000 + State 36 Energy: -3.94205138 S2: 8.75000000 + State 37 Energy: -3.94109223 S2: 0.75000000 + State 38 Energy: -3.93731586 S2: 3.75000000 + State 39 Energy: -3.93448662 S2: 0.75000000 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0.75000000 + State 11 Energy: -3.88125132 S2: 3.75000000 + State 12 Energy: -3.87767821 S2: 3.75000000 + State 13 Energy: -3.87064648 S2: 3.75000000 + State 14 Energy: -3.85264314 S2: 3.75000000 + State 15 Energy: -3.84572605 S2: 0.75000000 + State 16 Energy: -3.84483734 S2: 0.75000000 + State 17 Energy: -3.83820645 S2: 0.75000000 + State 18 Energy: -3.83177642 S2: 0.75000000 + State 19 Energy: -3.82857809 S2: 0.75000000 + State 20 Energy: -3.82823961 S2: 0.75000000 + State 21 Energy: -3.81237240 S2: 0.75000000 + State 22 Energy: -3.80865709 S2: 3.75000000 + State 23 Energy: -3.79887145 S2: 0.75000000 + State 24 Energy: -3.79605473 S2: 0.75000000 + State 25 Energy: -3.79517000 S2: 0.75000000 + State 26 Energy: -3.79389342 S2: 3.75000000 + State 27 Energy: -3.78650772 S2: 0.75000000 + State 28 Energy: -3.78351647 S2: 0.75000000 + State 29 Energy: -3.77086218 S2: 3.75000000 + State 30 Energy: -3.76899153 S2: 0.75000000 + State 31 Energy: -3.76385018 S2: 3.75000000 + State 32 Energy: 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2.00000000 + State 25 Energy: -3.77059729 S2: 2.00000000 + State 26 Energy: -3.76771900 S2: 0.00000000 + State 27 Energy: -3.76584830 S2: -0.00000000 + State 28 Energy: -3.76581113 S2: 6.00000000 + State 29 Energy: -3.75528388 S2: 2.00000000 + State 30 Energy: -3.75244497 S2: 2.00000000 + State 31 Energy: -3.75211971 S2: -0.00000000 + State 32 Energy: -3.74342666 S2: 2.00000000 + State 33 Energy: -3.73818384 S2: 2.00000000 + State 34 Energy: -3.71975936 S2: 2.00000000 + State 35 Energy: -3.71542791 S2: -0.00000000 + State 36 Energy: -3.71390290 S2: 2.00000000 + State 37 Energy: -3.71281796 S2: 2.00000000 + State 38 Energy: -3.71176126 S2: -0.00000000 + State 39 Energy: -3.70998919 S2: 2.00000000 + State 40 Energy: -3.70627299 S2: 0.00000000 + State 41 Energy: -3.70456394 S2: 2.00000000 + State 42 Energy: -3.68915723 S2: -0.00000000 + State 43 Energy: -3.68853988 S2: -0.00000000 + State 44 Energy: -3.68705122 S2: 2.00000000 + State 45 Energy: -3.68243416 S2: 0.00000000 + State 46 Energy: -3.68023173 S2: 0.00000000 + State 47 Energy: -3.67937287 S2: 6.00000000 + State 48 Energy: -3.67823757 S2: -0.00000000 + State 49 Energy: -3.67724972 S2: 2.00000000 + State 50 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + State 1 Energy: -4.00730491 S2: 2.00000000 + State 2 Energy: -3.99753766 S2: 2.00000000 + State 3 Energy: -3.90983921 S2: 2.00000000 + State 4 Energy: -3.89868342 S2: 2.00000000 + State 5 Energy: -3.89525509 S2: 2.00000000 + State 6 Energy: -3.85912666 S2: 6.00000000 + State 7 Energy: -3.83472933 S2: 2.00000000 + State 8 Energy: -3.83430569 S2: 2.00000000 + State 9 Energy: -3.82237340 S2: 2.00000000 + State 10 Energy: -3.81547793 S2: 2.00000000 + State 11 Energy: -3.80498788 S2: 6.00000000 + State 12 Energy: -3.80091688 S2: 2.00000000 + State 13 Energy: -3.79388481 S2: 2.00000000 + State 14 Energy: -3.78381410 S2: 2.00000000 + State 15 Energy: -3.77059729 S2: 2.00000000 + State 16 Energy: -3.76581113 S2: 6.00000000 + State 17 Energy: -3.75528388 S2: 2.00000000 + State 18 Energy: -3.75244497 S2: 2.00000000 + State 19 Energy: -3.74342666 S2: 2.00000000 + State 20 Energy: -3.73818384 S2: 2.00000000 + State 21 Energy: -3.71975936 S2: 2.00000000 + State 22 Energy: -3.71390290 S2: 2.00000000 + State 23 Energy: -3.71281796 S2: 2.00000000 + State 24 Energy: -3.70998919 S2: 2.00000000 + State 25 Energy: -3.70456394 S2: 2.00000000 + State 26 Energy: -3.68705122 S2: 2.00000000 + State 27 Energy: -3.67937287 S2: 6.00000000 + State 28 Energy: -3.67724972 S2: 2.00000000 + State 29 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + State 1 Energy: -4.24387115 S2: 2.00000000 + State 2 Energy: -4.17510507 S2: 2.00000000 + State 3 Energy: -4.15352857 S2: 2.00000000 + State 4 Energy: -4.14425906 S2: 2.00000000 + State 5 Energy: -4.10358423 S2: 2.00000000 + State 6 Energy: -4.10123035 S2: 2.00000000 + State 7 Energy: -4.07592051 S2: 2.00000000 + State 8 Energy: -4.07315515 S2: 2.00000000 + State 9 Energy: -4.05792252 S2: 2.00000000 + State 10 Energy: -4.05732212 S2: 2.00000000 + State 11 Energy: -4.05293404 S2: 6.00000000 + State 12 Energy: -4.04941551 S2: 2.00000000 + State 13 Energy: -4.03063194 S2: 6.00000000 + State 14 Energy: -4.02377945 S2: 6.00000000 + State 15 Energy: -4.01616979 S2: 2.00000000 + State 16 Energy: -4.01402731 S2: 6.00000000 + State 17 Energy: -4.00544060 S2: 2.00000000 + State 18 Energy: -3.98913276 S2: 2.00000000 + State 19 Energy: -3.97320947 S2: 6.00000000 + State 20 Energy: -3.96812568 S2: 2.00000000 + State 21 Energy: -3.96335312 S2: 2.00000000 + State 22 Energy: -3.96189361 S2: 2.00000000 + State 23 Energy: -3.96087106 S2: 2.00000000 + State 24 Energy: -3.95439763 S2: 2.00000000 + State 25 Energy: -3.94190757 S2: 6.00000000 + State 26 Energy: -3.94092296 S2: 2.00000000 + State 27 Energy: -3.92590501 S2: 2.00000000 + State 28 Energy: -3.92522631 S2: 2.00000000 + State 29 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + State 1 Energy: -4.13772766 S2: 3.75000000 + State 2 Energy: -4.13196580 S2: 3.75000000 + State 3 Energy: -4.07049578 S2: 3.75000000 + State 4 Energy: -4.06578302 S2: 3.75000000 + State 5 Energy: -4.05784472 S2: 3.75000000 + State 6 Energy: -4.04244608 S2: 3.75000000 + State 7 Energy: -3.99708234 S2: 3.75000000 + State 8 Energy: -3.97559442 S2: 3.75000000 + State 9 Energy: -3.95743414 S2: 3.75000000 + State 10 Energy: -3.95210678 S2: 3.75000000 + State 11 Energy: -3.94857657 S2: 3.75000000 + State 12 Energy: -3.94226300 S2: 8.75000000 + State 13 Energy: -3.94205138 S2: 8.75000000 + State 14 Energy: -3.93731586 S2: 3.75000000 + State 15 Energy: -3.92935339 S2: 3.75000000 + State 16 Energy: -3.88791401 S2: 3.75000000 + State 17 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + State 1 Energy: -3.55290171 S2: 3.75000000 + State 2 Energy: -3.44581268 S2: 3.75000000 + State 3 Energy: -3.38932608 S2: 3.75000000 + State 4 Energy: -3.36385856 S2: 3.75000000 + State 5 Energy: -3.34211862 S2: 3.75000000 + State 6 Energy: -3.32474105 S2: 3.75000000 + State 7 Energy: -3.30084140 S2: 3.75000000 + State 8 Energy: -3.29127970 S2: 3.75000000 + State 9 Energy: -3.24438179 S2: 3.75000000 + State 10 Energy: -3.24039754 S2: 3.75000000 + State 11 Energy: -3.17472850 S2: 3.75000000 + State 12 Energy: -3.15501650 S2: 3.75000000 + State 13 Energy: -3.14056318 S2: 3.75000000 + State 14 Energy: -3.13112912 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + State 1 Energy: -3.94226300 S2: 8.75000000 + State 2 Energy: -3.94205138 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + State 1 Energy: -4.00730491 S2: 2.00000000 + State 2 Energy: -3.99753766 S2: 2.00000000 + State 3 Energy: -3.90983921 S2: 2.00000000 + State 4 Energy: -3.89868342 S2: 2.00000000 + State 5 Energy: -3.89525509 S2: 2.00000000 + State 6 Energy: -3.85912666 S2: 6.00000000 + State 7 Energy: -3.83472933 S2: 2.00000000 + State 8 Energy: -3.83430569 S2: 2.00000000 + State 9 Energy: -3.82237340 S2: 2.00000000 + State 10 Energy: -3.81547793 S2: 2.00000000 + State 11 Energy: -3.80498788 S2: 6.00000000 + State 12 Energy: -3.80091688 S2: 2.00000000 + State 13 Energy: -3.79388481 S2: 2.00000000 + State 14 Energy: -3.78381410 S2: 2.00000000 + State 15 Energy: -3.77059729 S2: 2.00000000 + State 16 Energy: -3.76581113 S2: 6.00000000 + State 17 Energy: -3.75528388 S2: 2.00000000 + State 18 Energy: -3.75244497 S2: 2.00000000 + State 19 Energy: -3.74342666 S2: 2.00000000 + State 20 Energy: -3.73818384 S2: 2.00000000 + State 21 Energy: -3.71975936 S2: 2.00000000 + State 22 Energy: -3.71390290 S2: 2.00000000 + State 23 Energy: -3.71281796 S2: 2.00000000 + State 24 Energy: -3.70998919 S2: 2.00000000 + State 25 Energy: -3.70456394 S2: 2.00000000 + State 26 Energy: -3.68705122 S2: 2.00000000 + State 27 Energy: -3.67937287 S2: 6.00000000 + State 28 Energy: -3.67724972 S2: 2.00000000 + State 29 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + State 1 Energy: -2.99642556 S2: 3.75000000 + State 2 Energy: -2.88389075 S2: 3.75000000 + State 3 Energy: -2.81824169 S2: 3.75000000 + State 4 Energy: -2.80756315 S2: 3.75000000 + State 5 Energy: -2.77740602 S2: 3.75000000 + State 6 Energy: -2.76427216 S2: 3.75000000 + State 7 Energy: -2.73263532 S2: 3.75000000 + State 8 Energy: -2.72954240 S2: 3.75000000 + State 9 Energy: -2.68201590 S2: 3.75000000 + State 10 Energy: -2.67525323 S2: 3.75000000 + State 11 Energy: -2.61163495 S2: 3.75000000 + State 12 Energy: -2.58875378 S2: 3.75000000 + State 13 Energy: -2.56800499 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + State 1 Energy: -3.61793929 S2: 0.75000000 + State 2 Energy: -3.60987384 S2: 0.75000000 + State 3 Energy: -3.55290171 S2: 3.75000000 + State 4 Energy: -3.52495178 S2: 0.75000000 + State 5 Energy: -3.52274474 S2: 0.75000000 + State 6 Energy: -3.50584045 S2: 0.75000000 + State 7 Energy: -3.48158039 S2: 0.75000000 + State 8 Energy: -3.44581268 S2: 3.75000000 + State 9 Energy: -3.42049471 S2: 0.75000000 + State 10 Energy: -3.41729730 S2: 0.75000000 + State 11 Energy: -3.41578993 S2: 0.75000000 + State 12 Energy: -3.39868388 S2: 0.75000000 + State 13 Energy: -3.38987423 S2: 0.75000000 + State 14 Energy: -3.38932608 S2: 3.75000000 + State 15 Energy: -3.38744659 S2: 0.75000000 + State 16 Energy: -3.36385856 S2: 3.75000000 + State 17 Energy: -3.35375265 S2: 0.75000000 + State 18 Energy: -3.34495942 S2: 0.75000000 + State 19 Energy: -3.34424807 S2: 0.75000000 + State 20 Energy: -3.34211862 S2: 3.75000000 + State 21 Energy: -3.32474105 S2: 3.75000000 + State 22 Energy: -3.31953872 S2: 0.75000000 + State 23 Energy: -3.31534217 S2: 0.75000000 + State 24 Energy: -3.31515415 S2: 0.75000000 + State 25 Energy: -3.30808129 S2: 0.75000000 + State 26 Energy: -3.30084140 S2: 3.75000000 + State 27 Energy: -3.29361100 S2: 0.75000000 + State 28 Energy: -3.29127970 S2: 3.75000000 + State 29 Energy: -3.27900513 S2: 0.75000000 + State 30 Energy: -3.26957604 S2: 0.75000000 + State 31 Energy: -3.24743447 S2: 0.75000000 + State 32 Energy: -3.24438179 S2: 3.75000000 + State 33 Energy: -3.24039754 S2: 3.75000000 + State 34 Energy: -3.22184419 S2: 0.75000000 + State 35 Energy: -3.21210503 S2: 0.75000000 + State 36 Energy: -3.21010781 S2: 0.75000000 + State 37 Energy: -3.20955438 S2: 0.75000000 + State 38 Energy: -3.20613790 S2: 0.75000000 + State 39 Energy: -3.19648619 S2: 0.75000000 + State 40 Energy: -3.19236735 S2: 0.75000000 + State 41 Energy: -3.18546762 S2: 0.75000000 + State 42 Energy: -3.18226392 S2: 0.75000000 + State 43 Energy: -3.17787325 S2: 0.75000000 + State 44 Energy: -3.17472850 S2: 3.75000000 + State 45 Energy: -3.16769367 S2: 0.75000000 + State 46 Energy: -3.15501650 S2: 3.75000000 + State 47 Energy: -3.14056318 S2: 3.75000000 + State 48 Energy: -3.13521219 S2: 0.75000000 + State 49 Energy: -3.13112912 S2: 3.75000000 + State 50 Energy: -3.12538277 S2: 0.75000000 + Remove duplicates + Number of terms reduced from 62 to 34 +IDX001:DIM4096:001|002|003|004|005|006| +IDX002:DIM4096:007|008|009|010|011|012| +UnitRange{Int64}[1:1, 1:1] +TuckerConfig{2}((1:1, 1:1)) +OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{TuckerConfig{2}, FermiCG.Tucker{Float64, 2, 10}}} with 3 entries: + FockConfig{2}(((3, 3), (3, 3))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:1, 1:1))=>Tucker{Float64, 2, 10}(([0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;]), ([1.0;;], [1.0;;])), TuckerConfig{2}((2:50, 1:1))=>Tucker{Float64, 2, 10}(([0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0;;], [0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 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0.0; 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0; 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0]))) + FockConfig{2}(((4, 2), (2, 4))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:1, 1:1))=>Tucker{Float64, 2, 10}(([0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;]), ([1.0;;], [1.0;;]))) + FockConfig{2}(((2, 4), (4, 2))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:1, 1:1))=>Tucker{Float64, 2, 10}(([0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;]), ([1.0;;], [1.0;;]))) + -------------------------------------------------- + ---------- # Fockspaces -------------------: 3 + ---------- # Configs -------------------: 2502 + ---------- Root ---------------------------: 1 + -------------------------------------------------- + Printing contributions greater than: 0.010000 + Weight # configs (full) (α,β)... + ------- --------- --------- ---------- + 1.000 ( 3,3 )( 3,3 ) + 1.000 1 1 1:1 1:1 + --------- ---------- + -------------------------------------------------- + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000024 seconds (101 allocations: 6.719 KiB) + Number of tasks: 23 + Compute matrix-vector: 63.880280 seconds (151.15 M allocations: 11.528 GiB, 2.45% gc time, 95.48% compilation time) + Now collect thread results : 0.018220 seconds (32.11 k allocations: 1.689 MiB, 99.73% compilation time) + Compressing final σ vector: + Iter: 1 189 → 149 + Iter: 2 149 → 143 + Iter: 3 143 → 133 + Iter: 4 133 → 133 + |== BST CI ======================================================== + Solve CI with # variables: 133 + Cache Hamiltonian: 2.477158 seconds (3.31 M allocations: 205.053 MiB, 3.40% gc time, 95.84% compilation time) + Iter: 1 SS: 10 E: -11.31009910 -11.25114655 -11.19533027 -11.19000180 -11.18064162 -11.13730784 -11.13266511 -11.12247273 -11.07819733 -11.01863917 R: 2.7e-03 2.4e-03 1.1e-03 1.6e-03 1.6e-03 1.7e-03 1.9e-03 1.6e-03 1.4e-03 1.3e-03 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.35971229 -11.32240083 -11.30977118 -11.29086045 -11.25984326 -11.25107954 -11.23723820 -11.19532516 -11.18999094 -11.18064193 R: 1.1e-01 8.4e-02 1.3e-02 1.6e-01 1.4e-01 4.4e-03 1.4e-01 1.4e-03 3.2e-03 3.2e-03 LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.46305424 -11.38761000 -11.37584014 -11.34974826 -11.33124447 -11.31693056 -11.30991305 -11.28595588 -11.25291154 -11.25028715 R: 8.7e-02 8.1e-02 4.6e-02 2.5e-02 6.3e-02 3.8e-02 8.0e-03 1.3e-01 4.2e-02 2.8e-02 LinDep: 1.7e-15* + Iter: 4 SS: 40 E: -11.50583883 -11.43300614 -11.38173977 -11.36679416 -11.35574638 -11.34854923 -11.31883396 -11.31578959 -11.30968914 -11.26078676 R: 7.7e-02 7.0e-02 1.0e-02 5.0e-02 4.2e-02 2.0e-02 1.1e-02 2.0e-02 3.6e-03 1.8e-02 LinDep: 4.0e-15* + Iter: 5 SS: 50 E: -11.53028530 -11.45036207 -11.38206608 -11.37851511 -11.36007256 -11.34991101 -11.34099557 -11.32134762 -11.31777630 -11.30990315 R: 2.0e-02 1.6e-02 2.1e-03 1.6e-02 9.6e-03 1.2e-02 4.4e-02 2.4e-02 1.1e-02 9.5e-03 LinDep: 5.6e-15* + Iter: 6 SS: 60 E: -11.53108974 -11.45091524 -11.38207947 -11.37923131 -11.36047301 -11.35117898 -11.34706649 -11.32388219 -11.31810167 -11.31154913 R: 2.2e-03 2.1e-03 5.1e-04 2.6e-03 3.4e-03 6.7e-03 8.2e-03 5.1e-03 1.7e-03 5.9e-03 LinDep: 1.3e-15* + Iter: 7 SS: 70 E: -11.53109937 -11.45092583 -11.38208063 -11.37925325 -11.36051434 -11.35135396 -11.34731184 -11.32398072 -11.31811190 -11.31190935 R: 2.5e-04 2.8e-04 2.4e-04 5.0e-04 1.0e-03 2.5e-03 2.8e-03 2.0e-03 3.8e-04 5.2e-03 LinDep: 2.2e-15* + Iter: 8 SS: 80 E: -11.53109951 -11.45092606 -11.38208094 -11.37925420 -11.36051876 -11.35139263 -11.34736079 -11.32401713 -11.31811335 -11.31215011 R: 5.6e-05 8.3e-05 8.5e-05 2.0e-04 3.5e-04 1.2e-03 1.3e-03 1.5e-03 3.6e-04 3.9e-03 LinDep: 1.4e-15* + Iter: 9 SS: 90 E: -11.53109952* -11.45092608 -11.38208096 -11.37925436 -11.36051930 -11.35139942 -11.34736903 -11.32403351 -11.31811429 -11.31229447 R: 6.8e-06* 1.3e-05 2.6e-05 4.5e-05 9.5e-05 4.2e-04 4.7e-04 9.3e-04 2.1e-04 3.3e-03 LinDep: 1.4e-15* + Iter: 10 SS: 100 E: -11.53109952* -11.45092608* -11.38208096* -11.37925437 -11.36051932 -11.35140006 -11.34736988 -11.32403736 -11.31811449 -11.31236254 R: 9.3e-07* 2.3e-06* 4.4e-06* 1.0e-05 1.3e-05 1.0e-04 1.1e-04 2.4e-04 6.0e-05 1.3e-03 LinDep: 4.7e-15* + Iter: 11 SS: 110 E: -11.53109952* -11.45092608* -11.38208096* -11.37925437* -11.36051932* -11.35140010 -11.34736993 -11.32403756 -11.31811451 -11.31236954 R: 7.5e-08* 2.0e-07* 9.4e-07* 9.9e-07* 2.4e-06* 1.8e-05 1.9e-05 4.2e-05 1.6e-05 2.5e-04 LinDep: 2.9e-15* + Iter: 12 SS: 120 E: -11.53109952* -11.45092608* -11.38208096* -11.37925437* -11.36051932* -11.35140010* -11.34736993* -11.32403756* -11.31811451* -11.31236976 R: 3.2e-09* 1.4e-08* 1.3e-07* 1.3e-07* 2.5e-07* 2.5e-06* 2.6e-06* 5.9e-06* 2.9e-06* 4.1e-05 LinDep: 4.7e-15* + Iter: 13 SS: 120 E: -11.53109952* -11.45092608* -11.38208096* -11.37925437* -11.36051932* -11.35140010* -11.34736993* -11.32403756* -11.31811451* -11.31236977* R: 1.3e-10* 5.3e-10* 4.1e-09* 4.0e-09* 2.0e-08* 1.0e-07* 1.3e-07* 2.6e-07* 1.1e-07* 1.6e-06* LinDep: 1.1e-14* + Diagonalization time: 1.915002 seconds + Compute : 0.006984 seconds (22.06 k allocations: 2.402 MiB, 47.73% compilation time) + Root Energy S2 + 1 -11.53109952 0.00000284 + 2 -11.45092608 2.00000005 + 3 -11.38208096 2.00000037 + 4 -11.37925437 0.00006760 + 5 -11.36051932 2.00000032 + 6 -11.35140010 2.00000069 + 7 -11.34736993 0.00013578 + 8 -11.32403756 0.00070533 + 9 -11.31811451 0.00011675 + 10 -11.31236977 2.00009123 + ==================================================================| + max_iter : 100 + nbody : 4 + H0 : Hcmf + thresh_var : 0.001 + thresh_foi : 1.0e-5 + thresh_pt : 0.001 + thresh_spin : nothing + ci_conv : 1.0e-5 + ci_max_iter : 50 + ci_max_ss_vecs : 12 + ci_lindep_thresh : 1.0e-10 + resolve_ss : false + do_pt : true + tol_tucker : 0.0001 + + + + =================================================================== + BST Iteration: 1 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 133 → 133 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.113866 seconds (151.47 k allocations: 47.066 MiB) + Compute : 0.094925 seconds (209.31 k allocations: 12.642 MiB, 96.45% compilation time) + Root Energy S2 + 1 -11.53109952 0.00000284 + 2 -11.45092608 2.00000005 + 3 -11.38208096 2.00000037 + 4 -11.37925437 0.00006760 + 5 -11.36051932 2.00000032 + 6 -11.35140010 2.00000069 + 7 -11.34736993 0.00013578 + 8 -11.32403756 0.00070533 + 9 -11.31811451 0.00011675 + 10 -11.31236977 2.00009123 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000018 seconds (139 allocations: 8.438 KiB) + Number of tasks: 25 + Compute matrix-vector: 0.698620 seconds (652.62 k allocations: 646.563 MiB, 9.38% gc time, 11.10% compilation time) + Now collect thread results : 0.000011 seconds (56 allocations: 2.047 KiB) + Compressing final σ vector: + Iter: 1 8272 → 8163 + Iter: 2 8163 → 8149 + Iter: 3 8149 → 8149 + Compute Compressed FOIS: 0.720006 seconds 6.94e-01 Gb + Total time spent building FOIS: 0.720006 seconds + + Compute PT1 wavefunction. Reference space dim: 133 + + |...................................BST-PT2............................................ + Length of input FOIS: 8149 + Compute : 0.426665 seconds 2.14e-01 Gb + Compute : 0.002437 seconds 7.69e-03 Gb + State 1: E(PT2) corr: -0.00001498 + State 2: E(PT2) corr: -0.00001942 + State 3: E(PT2) corr: -0.00003345 + State 4: E(PT2) corr: -0.00008528 + State 5: E(PT2) corr: -0.00004662 + State 6: E(PT2) corr: -0.00009730 + State 7: E(PT2) corr: -0.00008789 + State 8: E(PT2) corr: -0.00076016 + State 9: E(PT2) corr: -0.00007426 + State 10: E(PT2) corr: -0.02448217 + Root E(0) E(2) + 1 -11.53109952 -11.53111450 + 2 -11.45092608 -11.45094550 + 3 -11.38208096 -11.38211441 + 4 -11.37925437 -11.37933965 + 5 -11.36051932 -11.36056595 + 6 -11.35140010 -11.35149740 + 7 -11.34736993 -11.34745783 + 8 -11.32403756 -11.32479772 + 9 -11.31811451 -11.31818877 + 10 -11.31236977 -11.33685194 + ......................................................................................| + Total time spent building PT1: 0.846479 seconds + FOIS compressed from: 8149 → 7941 (thresh_foi = 1.0e-05) + + Variational space increased from: 133 → 1084 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.325302 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1084 + Cache Hamiltonian: 0.244428 seconds (79.53 k allocations: 129.497 MiB) + Iter: 1 SS: 10 E: -11.53109978 -11.45092706 -11.38208258 -11.37926270 -11.36052327 -11.35140547 -11.34737281 -11.32404554 -11.31812009 -11.31247227 R: 2.6e-03 2.8e-03 3.2e-03 4.5e-03 3.6e-03 5.4e-03 5.1e-03 1.1e-02 4.2e-03 5.3e-02 LinDep: 2.0e-15* + Iter: 2 SS: 20 E: -11.53111348 -11.45094491 -11.38211070 -11.37932313 -11.36056810 -11.35150152 -11.34745477 -11.32449860 -11.32300731 -11.31817995 R: 4.5e-04 6.9e-04 1.1e-03 1.8e-03 1.5e-03 2.1e-03 2.0e-03 5.4e-03 2.2e-02 1.9e-03 LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111390 -11.45094619 -11.38211579 -11.37933808 -11.36058033 -11.35152332 -11.34747922 -11.32608228 -11.32476929 -11.31820156 R: 1.1e-04 3.4e-04 9.0e-04 1.5e-03 1.5e-03 2.3e-03 2.5e-03 2.9e-02 9.8e-03 2.2e-03 LinDep: 2.9e-15* + Iter: 4 SS: 40 E: -11.53111392 -11.45094657 -11.38211986 -11.37934994 -11.36059285 -11.35158271 -11.34753931 -11.33329183 -11.32786014 -11.32181805 R: 3.1e-05 1.2e-04 5.9e-04 9.8e-04 9.9e-04 3.0e-03 3.0e-03 2.8e-02 3.4e-02 6.3e-02 LinDep: 2.9e-15* + Iter: 5 SS: 50 E: -11.53111393* -11.45094661 -11.38212134 -11.37935348 -11.36059742 -11.35163600 -11.34759217 -11.33748977 -11.33642774 -11.33551121 R: 9.4e-06* 4.6e-05 4.0e-04 5.4e-04 7.2e-04 2.9e-03 2.8e-03 3.0e-02 3.1e-02 2.8e-02 LinDep: 3.1e-15* + Iter: 6 SS: 60 E: -11.53111393* -11.45094662 -11.38212224 -11.37935444 -11.36060004 -11.35225878 -11.35065698 -11.34763400 -11.33903561 -11.33850814 R: 2.6e-06* 1.9e-05 4.1e-04 2.5e-04 7.6e-04 4.2e-02 5.2e-02 2.1e-03 1.8e-02 1.2e-02 LinDep: 8.9e-16* + Iter: 7 SS: 70 E: -11.53111393* -11.45094662* -11.38212357 -11.37935465 -11.37051823 -11.36059907 -11.35161420 -11.34765180 -11.34065775 -11.33916313 R: 7.5e-07* 7.4e-06* 4.9e-04 1.2e-04 3.8e-02 3.8e-04 2.0e-03 1.2e-03 1.4e-02 7.2e-03 LinDep: 4.4e-16* + Iter: 8 SS: 80 E: -11.53111393* -11.45094662* -11.38212499 -11.37935469 -11.37569704 -11.36059948 -11.35162729 -11.34765713 -11.34244478 -11.33953470 R: 2.7e-07* 3.5e-06* 4.2e-04 6.5e-05 1.9e-02 1.8e-04 1.2e-03 7.9e-04 2.3e-02 1.4e-02 LinDep: 1.8e-15* + Iter: 9 SS: 90 E: -11.53111393* -11.45094662* -11.38212588 -11.37935472 -11.37727039 -11.36059969 -11.35970037 -11.35372690 -11.35162434 -11.34765356 R: 1.2e-07* 1.3e-06* 2.7e-04 6.7e-05 1.0e-02 3.8e-04 3.8e-02 5.4e-02 1.0e-03 1.2e-03 LinDep: 6.7e-16* + Iter: 10 SS: 100 E: -11.53111393* -11.45094662* -11.38212621 -11.37935475 -11.37780089 -11.36651244 -11.36587550 -11.36059968 -11.35162796 -11.34765595 R: 3.3e-08* 5.0e-07* 1.3e-04 5.2e-05 5.5e-03 2.1e-02 2.7e-02 9.2e-05 5.6e-04 2.6e-04 LinDep: 1.3e-15* + Iter: 11 SS: 110 E: -11.53111393* -11.45094662* -11.38212627 -11.37935476 -11.37790439 -11.36824751 -11.36814374 -11.36059972 -11.35162946 -11.34765617 R: 1.0e-08* 1.7e-07* 5.2e-05 2.2e-05 2.3e-03 1.0e-02 9.5e-03 4.9e-05 3.3e-04 9.7e-05 LinDep: 4.4e-16* + Iter: 12 SS: 120 E: -11.53111393* -11.45094662* -11.38212628 -11.37935476* -11.37792186 -11.36856725 -11.36844593 -11.36059973 -11.35162988 -11.34765620 R: 3.2e-09* 6.2e-08* 2.2e-05 9.5e-06* 9.7e-04 4.4e-03 4.0e-03 2.0e-05 1.5e-04 4.1e-05 LinDep: 8.7e-15* + Iter: 13 SS: 120 E: -11.53111393* -11.45094662* -11.38212628 -11.37935476* -11.37792538 -11.36863780 -11.36849803 -11.36059973* -11.35162995 -11.34765620 R: 8.4e-10* 2.3e-08* 1.1e-05 4.1e-06* 4.6e-04 1.9e-03 1.6e-03 6.8e-06* 5.9e-05 2.0e-05 LinDep: 2.4e-15* + Iter: 14 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792605 -11.36865150 -11.36850614 -11.36059973* -11.35162996 -11.34765621 R: 2.8e-10* 7.7e-09* 4.1e-06* 1.9e-06* 1.8e-04 9.0e-04 6.4e-04 2.5e-06* 2.5e-05 1.8e-05 LinDep: 8.1e-13* + Iter: 15 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792617 -11.36865528 -11.36850773 -11.36059973* -11.35522745 -11.35162997 R: 9.7e-11* 1.7e-09* 9.1e-07* 1.1e-06* 4.7e-05 6.8e-04 2.6e-04 1.2e-06* 5.5e-02 1.2e-05 LinDep: 5.6e-12* + Iter: 16 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618 -11.36866194 -11.36850796 -11.36624635 -11.36059973* -11.35162997* R: 2.7e-11* 5.6e-10* 2.6e-07* 5.5e-07* 1.5e-05 1.4e-03 1.0e-04 2.5e-02 6.8e-07* 5.7e-06* LinDep: 5.2e-12* + Iter: 17 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618* -11.36870284 -11.36850800 -11.36825376 -11.36059973* -11.35162997* R: 1.9e-11* 2.1e-10* 9.3e-08* 2.3e-07* 5.4e-06* 3.2e-03 4.4e-05 9.2e-03 3.5e-07* 2.8e-06* LinDep: 6.6e-12* + Iter: 18 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618* -11.36876207 -11.36850801 -11.36847181 -11.36059973* -11.35162997* R: 2.0e-11* 7.7e-11* 3.3e-08* 1.0e-07* 1.7e-06* 2.3e-03 1.4e-05 3.0e-03 1.8e-07* 1.1e-06* LinDep: 2.5e-12* + Iter: 19 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618* -11.36877790 -11.36850801* -11.36849503 -11.36059973* -11.35162997* R: 2.1e-11* 2.8e-11* 1.5e-08* 5.0e-08* 7.1e-07* 1.0e-03 5.1e-06* 1.2e-03 9.2e-08* 5.7e-07* LinDep: 2.4e-12* + Iter: 20 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618* -11.36878105 -11.36850801* -11.36849899 -11.36059973* -11.35162997* R: 2.2e-11* 1.5e-11* 5.9e-09* 2.7e-08* 3.1e-07* 4.9e-04 2.5e-06* 5.4e-04 4.5e-08* 2.9e-07* LinDep: 2.1e-13* + Iter: 21 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618* -11.36878172 -11.36850801* -11.36849982 -11.36059973* -11.35162997* R: 2.4e-11* 1.4e-11* 2.8e-09* 1.2e-08* 1.5e-07* 2.1e-04 1.5e-06* 2.4e-04 2.3e-08* 1.6e-07* LinDep: 3.6e-12* + Iter: 22 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618* -11.36878187 -11.36850801* -11.36849999 -11.36059973* -11.35162997* R: 2.5e-11* 1.4e-11* 1.3e-09* 5.1e-09* 7.5e-08* 1.0e-04 8.0e-07* 1.1e-04 1.2e-08* 8.1e-08* LinDep: 1.2e-12* + Iter: 23 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618* -11.36878190 -11.36850801* -11.36850003 -11.36059973* -11.35162997* R: 2.6e-11* 1.5e-11* 6.6e-10* 2.1e-09* 3.7e-08* 4.7e-05 3.3e-07* 5.1e-05 6.0e-09* 4.2e-08* LinDep: 4.5e-12* + Iter: 24 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618* -11.36878191 -11.36850801* -11.36850004 -11.36059973* -11.35162997* R: 2.8e-11* 1.6e-11* 3.3e-10* 1.0e-09* 1.8e-08* 2.0e-05 1.5e-07* 2.2e-05 3.0e-09* 2.1e-08* LinDep: 9.8e-12* + Iter: 25 SS: 120 E: -11.53111393* -11.45094662* -11.38212628* -11.37935476* -11.37792618* -11.36878191* -11.36850801* -11.36850004* -11.36059973* -11.35162997* R: 2.9e-11* 1.7e-11* 2.0e-10* 5.0e-10* 9.2e-09* 9.1e-06* 7.0e-08* 9.9e-06* 1.6e-09* 1.1e-08* LinDep: 4.9e-12* + Diagonalization time: 1.514752 seconds + Compute : 0.010615 seconds (36.35 k allocations: 11.945 MiB) + Root Energy S2 + 1 -11.53111393 0.00000267 + 2 -11.45094662 2.00000011 + 3 -11.38212628 2.00000033 + 4 -11.37935476 0.00000845 + 5 -11.37792618 2.00000063 + 6 -11.36878191 2.85653148 + 7 -11.36850801 2.00257836 + 8 -11.36850004 3.14594679 + 9 -11.36059973 2.00000036 + 10 -11.35162997 2.00000183 + ==================================================================| + E(Reference): -11.53109952 -11.45092608 -11.38208096 -11.37925437 -11.36051932 -11.35140010 -11.34736993 -11.32403756 -11.31811451 -11.31236977 + E(PT2): -11.53111450 -11.45094550 -11.38211441 -11.37933965 -11.36056595 -11.35149740 -11.34745783 -11.32479772 -11.31818877 -11.33685194 + E(BST): -11.53111393 -11.45094662 -11.38212628 -11.37935476 -11.37792618 -11.36878191 -11.36850801 -11.36850004 -11.36059973 -11.35162997 + + + + + =================================================================== + BST Iteration: 2 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1084 → 629 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.194382 seconds (198.90 k allocations: 79.944 MiB) + Compute : 0.008126 seconds (34.49 k allocations: 6.795 MiB) + Root Energy S2 + 1 -11.53111323 0.00000350 + 2 -11.45094605 2.00000011 + 3 -11.38212500 2.00000033 + 4 -11.37935313 0.00000890 + 5 -11.37792541 2.00000061 + 6 -11.36878158 2.85652778 + 7 -11.36850766 2.00257847 + 8 -11.36849976 3.14594644 + 9 -11.36059852 2.00000035 + 10 -11.35162869 2.00000181 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000024 seconds (177 allocations: 10.094 KiB) + Number of tasks: 31 + Compute matrix-vector: 1.194260 seconds (744.89 k allocations: 1.017 GiB, 13.74% gc time, 6.48% compilation time) + Now collect thread results : 0.000011 seconds (68 allocations: 2.234 KiB) + Compressing final σ vector: + Iter: 1 12874 → 12788 + Iter: 2 12788 → 12788 + Compute Compressed FOIS: 1.211785 seconds 1.11e+00 Gb + Total time spent building FOIS: 1.211785 seconds + + Compute PT1 wavefunction. Reference space dim: 629 + + |...................................BST-PT2............................................ + Length of input FOIS: 12788 + Compute : 0.642268 seconds 5.04e-01 Gb + Compute : 0.004353 seconds 1.32e-02 Gb + State 1: E(PT2) corr: -0.00000253 + State 2: E(PT2) corr: -0.00000288 + State 3: E(PT2) corr: 0.00000109 + State 4: E(PT2) corr: -0.00000757 + State 5: E(PT2) corr: -0.00100545 + State 6: E(PT2) corr: -0.00064185 + State 7: E(PT2) corr: -0.00070523 + State 8: E(PT2) corr: -0.00063590 + State 9: E(PT2) corr: -0.00000620 + State 10: E(PT2) corr: -0.00001507 + Root E(0) E(2) + 1 -11.53111323 -11.53111577 + 2 -11.45094605 -11.45094893 + 3 -11.38212500 -11.38212391 + 4 -11.37935313 -11.37936070 + 5 -11.37792541 -11.37893086 + 6 -11.36878158 -11.36942343 + 7 -11.36850766 -11.36921289 + 8 -11.36849976 -11.36913565 + 9 -11.36059852 -11.36060473 + 10 -11.35162869 -11.35164376 + ......................................................................................| + Total time spent building PT1: 0.847298 seconds + FOIS compressed from: 12788 → 12615 (thresh_foi = 1.0e-05) + + Variational space increased from: 629 → 1050 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015512 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1050 + Cache Hamiltonian: 0.186724 seconds (74.19 k allocations: 97.964 MiB) + Iter: 1 SS: 10 E: -11.53111406 -11.45094684 -11.38212631 -11.37935650 -11.37796073 -11.36914271 -11.36859917 -11.36859682 -11.36060114 -11.35163389 R: 5.0e-04 5.4e-04 1.5e-03 3.6e-04 3.7e-02 1.6e-02 2.3e-02 2.3e-02 4.3e-04 9.3e-04 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111450 -11.45094740 -11.39231338 -11.38211917 -11.37935684 -11.37052632 -11.37052251 -11.37000559 -11.36060156 -11.35163847 R: 6.0e-05 9.2e-05 2.8e-02 4.5e-04 9.4e-05 5.9e-03 5.9e-03 6.8e-03 1.2e-04 4.9e-04 LinDep: 2.2e-15* + Iter: 3 SS: 30 E: -11.53111451 -11.45094741 -11.39440514 -11.38211964 -11.37935686 -11.37061728 -11.37061333 -11.37018650 -11.36060161 -11.35163921 R: 1.3e-05 2.2e-05 4.1e-03 6.8e-05 3.0e-05 1.2e-03 1.2e-03 2.8e-03 4.9e-05 1.0e-04 LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111451* -11.45094741* -11.39446040 -11.38211966 -11.37935686 -11.37062178 -11.37061763 -11.37021757 -11.36060162 -11.35163926 R: 2.9e-06* 5.9e-06* 2.4e-03 3.8e-05 1.5e-05 4.8e-04 4.6e-04 1.5e-03 2.4e-05 8.1e-05 LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111451* -11.45094741* -11.39449881 -11.38211967 -11.37935687* -11.37062263 -11.37061843 -11.37022485 -11.36060162 -11.35163933 R: 9.9e-07* 2.7e-06* 1.8e-03 3.0e-05 7.7e-06* 2.5e-04 2.4e-04 6.9e-04 1.5e-05 1.1e-04 LinDep: 8.0e-15* + Iter: 6 SS: 60 E: -11.53111451* -11.45094741* -11.39451289 -11.38211967 -11.37935687* -11.37062290 -11.37061866 -11.37022692 -11.36060162 -11.35163943 R: 3.9e-07* 1.0e-06* 9.7e-04 1.8e-05 4.7e-06* 1.3e-04 1.2e-04 3.2e-04 1.0e-05 1.2e-04 LinDep: 9.1e-15* + Iter: 7 SS: 70 E: -11.53111451* -11.45094741* -11.39451584 -11.38211967* -11.37935687* -11.37062300 -11.37061873 -11.37022731 -11.36060162* -11.35163950 R: 1.4e-07* 4.6e-07* 4.0e-04 7.9e-06* 3.3e-06* 1.1e-04 8.4e-05 1.3e-04 9.5e-06* 7.9e-05 LinDep: 4.9e-15* + Iter: 8 SS: 80 E: -11.53111451* -11.45094741* -11.39451637 -11.38211968* -11.37935687* -11.37062306 -11.37061876 -11.37022738 -11.36060162* -11.35163953 R: 5.1e-08* 2.2e-07* 1.7e-04 3.9e-06* 2.4e-06* 7.7e-05 5.8e-05 8.1e-05 7.7e-06* 4.9e-05 LinDep: 2.2e-15* + Iter: 9 SS: 90 E: -11.53111451* -11.45094741* -11.39451645 -11.38211968* -11.37935687* -11.37062309 -11.37061878 -11.37022741 -11.36060162* -11.35163954 R: 1.6e-08* 8.3e-08* 6.4e-05 1.8e-06* 1.3e-06* 4.2e-05 2.9e-05 4.2e-05 4.5e-06* 2.9e-05 LinDep: 2.9e-15* + Iter: 10 SS: 100 E: -11.53111451* -11.45094741* -11.39451647 -11.38211968* -11.37935687* -11.37062310 -11.37061878 -11.37022742 -11.36060162* -11.35163954 R: 4.8e-09* 2.9e-08* 2.5e-05 8.7e-07* 9.1e-07* 3.2e-05 1.3e-05 2.8e-05 2.0e-06* 1.5e-05 LinDep: 1.0e-14* + Iter: 11 SS: 110 E: -11.53111451* -11.45094741* -11.39451647 -11.38211968* -11.37935687* -11.37062311 -11.37061878* -11.37022742 -11.36060162* -11.35163954* R: 1.4e-09* 1.0e-08* 1.0e-05 4.4e-07* 5.8e-07* 1.7e-05 6.5e-06* 1.6e-05 9.4e-07* 8.8e-06* LinDep: 5.3e-15* + Iter: 12 SS: 120 E: -11.53111451* -11.45094741* -11.39451647* -11.38211968* -11.37935687* -11.37062311* -11.37061878* -11.37022742* -11.36060162* -11.35163954* R: 4.1e-10* 3.3e-09* 3.6e-06* 1.7e-07* 3.4e-07* 6.9e-06* 2.4e-06* 8.3e-06* 4.3e-07* 4.5e-06* LinDep: 5.1e-15* + Diagonalization time: 0.591034 seconds + Compute : 0.010100 seconds (43.14 k allocations: 11.721 MiB) + Root Energy S2 + 1 -11.53111451 0.00000183 + 2 -11.45094741 2.00000007 + 3 -11.39451647 2.00000052 + 4 -11.38211968 2.00000022 + 5 -11.37935687 0.00000589 + 6 -11.37062311 1.49628324 + 7 -11.37061878 1.99851556 + 8 -11.37022742 4.50819656 + 9 -11.36060162 2.00000027 + 10 -11.35163954 2.00000099 + ==================================================================| + E(Reference): -11.53111323 -11.45094605 -11.38212500 -11.37935313 -11.37792541 -11.36878158 -11.36850766 -11.36849976 -11.36059852 -11.35162869 + E(PT2): -11.53111577 -11.45094893 -11.38212391 -11.37936070 -11.37893086 -11.36942343 -11.36921289 -11.36913565 -11.36060473 -11.35164376 + E(BST): -11.53111451 -11.45094741 -11.39451647 -11.38211968 -11.37935687 -11.37062311 -11.37061878 -11.37022742 -11.36060162 -11.35163954 + + + + + =================================================================== + BST Iteration: 3 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1050 → 940 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.221650 seconds (243.81 k allocations: 113.705 MiB) + Compute : 0.022123 seconds (43.79 k allocations: 10.625 MiB) + Root Energy S2 + 1 -11.53111449 0.00000186 + 2 -11.45094740 2.00000008 + 3 -11.39451614 2.00000051 + 4 -11.38211963 2.00000023 + 5 -11.37935681 0.00000605 + 6 -11.37062274 1.49634975 + 7 -11.37061856 1.99851607 + 8 -11.37022710 4.50814404 + 9 -11.36060142 2.00000027 + 10 -11.35163940 2.00000099 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.450350 seconds (663.18 k allocations: 1.249 GiB, 12.64% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13149 → 13127 + Iter: 2 13127 → 13127 + Compute Compressed FOIS: 1.466377 seconds 1.36e+00 Gb + Total time spent building FOIS: 1.466377 seconds + + Compute PT1 wavefunction. Reference space dim: 940 + + |...................................BST-PT2............................................ + Length of input FOIS: 13127 + Compute : 0.686129 seconds 6.01e-01 Gb + Compute : 0.005990 seconds 1.41e-02 Gb + State 1: E(PT2) corr: -0.00000143 + State 2: E(PT2) corr: -0.00000173 + State 3: E(PT2) corr: -0.00077576 + State 4: E(PT2) corr: -0.00000438 + State 5: E(PT2) corr: -0.00000477 + State 6: E(PT2) corr: -0.00017991 + State 7: E(PT2) corr: -0.00017680 + State 8: E(PT2) corr: -0.00030410 + State 9: E(PT2) corr: -0.00000401 + State 10: E(PT2) corr: 0.00001122 + Root E(0) E(2) + 1 -11.53111449 -11.53111591 + 2 -11.45094740 -11.45094913 + 3 -11.39451614 -11.39529190 + 4 -11.38211963 -11.38212401 + 5 -11.37935681 -11.37936159 + 6 -11.37062274 -11.37080264 + 7 -11.37061856 -11.37079536 + 8 -11.37022710 -11.37053120 + 9 -11.36060142 -11.36060543 + 10 -11.35163940 -11.35162818 + ......................................................................................| + Total time spent building PT1: 0.925372 seconds + FOIS compressed from: 13127 → 13020 (thresh_foi = 1.0e-05) + + Variational space increased from: 940 → 1021 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016168 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1021 + Cache Hamiltonian: 0.188665 seconds (85.07 k allocations: 97.050 MiB) + Iter: 1 SS: 10 E: -11.53111465 -11.45094761 -11.39480058 -11.38212010 -11.37935814 -11.37077593 -11.37076829 -11.37054491 -11.36060235 -11.35164129 R: 7.1e-05 8.4e-05 2.0e-02 2.7e-04 9.0e-05 4.9e-04 3.9e-04 1.9e-03 1.1e-04 6.1e-04 LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111466 -11.45094763 -11.40215952 -11.38212109 -11.37935816 -11.37077699 -11.37076929 -11.37056430 -11.36060248 -11.35166362 R: 1.2e-05 1.9e-05 8.4e-03 9.8e-05 3.0e-05 2.1e-04 1.5e-04 8.9e-04 5.2e-05 9.2e-04 LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111466* -11.45094763* -11.40247667 -11.38212114 -11.37935816 -11.37077717 -11.37076938 -11.37056799 -11.36060249 -11.35167040 R: 2.9e-06* 5.0e-06* 5.8e-03 7.4e-05 1.6e-05 1.2e-04 9.6e-05 5.3e-04 4.6e-05 1.1e-03 LinDep: 2.4e-15* + Iter: 4 SS: 40 E: -11.53111466* -11.45094763* -11.40268643 -11.38212118 -11.37935816 -11.37077723 -11.37076946 -11.37056914 -11.36060253 -11.35174959 R: 1.0e-06* 2.0e-06* 3.2e-03 5.5e-05 1.0e-05 5.0e-05 9.0e-05 2.1e-04 7.8e-05 6.8e-03 LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111466* -11.45094763* -11.40271397 -11.38212119 -11.37935816* -11.37077724 -11.37076949 -11.37056930 -11.36060255 -11.35347307 R: 4.2e-07* 7.0e-07* 8.7e-04 1.8e-05 4.9e-06* 2.4e-05 3.3e-05 1.0e-04 3.9e-05 1.1e-02 LinDep: 5.3e-15* + Iter: 6 SS: 60 E: -11.53111466* -11.45094763* -11.40271605 -11.38212119* -11.37935816* -11.37077724* -11.37076949 -11.37056933 -11.36060256 -11.35388369 R: 1.5e-07* 2.7e-07* 3.4e-04 7.3e-06* 2.2e-06* 9.8e-06* 1.5e-05 3.3e-05 1.9e-05 5.3e-03 LinDep: 2.4e-15* + Iter: 7 SS: 70 E: -11.53111466* -11.45094763* -11.40271642 -11.38212119* -11.37935816* -11.37077724* -11.37076949* -11.37056933 -11.36060256 -11.35400080 R: 5.1e-08* 1.5e-07* 1.3e-04 3.4e-06* 1.3e-06* 4.2e-06* 6.9e-06* 1.3e-05 1.2e-05 3.0e-03 LinDep: 2.0e-15* + Iter: 8 SS: 80 E: -11.53111466* -11.45094763* -11.40271648 -11.38212119* -11.37935816* -11.37077724* -11.37076950* -11.37056934 -11.36060256* -11.35406002 R: 1.9e-08* 7.6e-08* 4.8e-05 1.6e-06* 8.7e-07* 2.6e-06* 3.5e-06* 1.1e-05 8.9e-06* 2.3e-03 LinDep: 2.2e-16* + Iter: 9 SS: 90 E: -11.53111466* -11.45094763* -11.40271648 -11.38212119* -11.37935816* -11.37077724* -11.37076950* -11.37056934 -11.36060256* -11.35409099 R: 5.4e-09* 2.7e-08* 1.6e-05 7.1e-07* 5.2e-07* 2.0e-06* 1.3e-06* 1.1e-05 3.7e-06* 1.1e-03 LinDep: 4.4e-16* + Iter: 10 SS: 100 E: -11.53111466* -11.45094763* -11.40271648* -11.38212119* -11.37935816* -11.37077724* -11.37076950* -11.37056934* -11.36060256* -11.35409710 R: 1.4e-09* 9.5e-09* 5.4e-06* 3.0e-07* 4.4e-07* 1.2e-06* 6.2e-07* 5.9e-06* 2.0e-06* 5.9e-04 LinDep: 9.8e-15* + Iter: 11 SS: 110 E: -11.53111466* -11.45094763* -11.40271649* -11.38212119* -11.37935816* -11.37077724* -11.37076950* -11.37056934* -11.36060256* -11.35409857 R: 3.7e-10* 3.2e-09* 2.5e-06* 1.6e-07* 2.8e-07* 5.0e-07* 2.6e-07* 2.2e-06* 9.3e-07* 2.7e-04 LinDep: 1.1e-14* + Iter: 12 SS: 120 E: -11.53111466* -11.45094763* -11.40271649* -11.38212119* -11.37935816* -11.37077724* -11.37076950* -11.37056934* -11.36060256* -11.35409885 R: 1.0e-10* 1.1e-09* 1.3e-06* 8.1e-08* 1.2e-07* 1.9e-07* 1.1e-07* 7.6e-07* 4.4e-07* 1.3e-04 LinDep: 1.0e-14* + Iter: 13 SS: 120 E: -11.53111466* -11.45094763* -11.40271649* -11.38212119* -11.37935816* -11.37077724* -11.37076950* -11.37056934* -11.36060256* -11.35409892 R: 3.5e-11* 3.1e-10* 4.7e-07* 3.3e-08* 5.2e-08* 9.4e-08* 4.7e-08* 3.6e-07* 1.9e-07* 5.4e-05 LinDep: 9.5e-15* + Iter: 14 SS: 120 E: -11.53111466* -11.45094763* -11.40271649* -11.38212119* -11.37935816* -11.37077724* -11.37076950* -11.37056934* -11.36060256* -11.35409893 R: 1.7e-11* 1.0e-10* 1.6e-07* 1.2e-08* 2.2e-08* 5.2e-08* 2.8e-08* 1.8e-07* 7.7e-08* 2.1e-05 LinDep: 7.7e-13* + Iter: 15 SS: 120 E: -11.53111466* -11.45094763* -11.40271649* -11.38212119* -11.37935816* -11.37077724* -11.37076950* -11.37056934* -11.36060256* -11.35409893* R: 1.5e-11* 3.6e-11* 5.9e-08* 4.8e-09* 1.0e-08* 3.3e-08* 2.3e-08* 8.5e-08* 3.2e-08* 8.6e-06* LinDep: 1.9e-13* + Diagonalization time: 0.750604 seconds + Compute : 0.010447 seconds (44.93 k allocations: 11.485 MiB) + Root Energy S2 + 1 -11.53111466 0.00000163 + 2 -11.45094763 2.00000008 + 3 -11.40271649 2.00000025 + 4 -11.38212119 2.00000019 + 5 -11.37935816 0.00000479 + 6 -11.37077724 1.00871906 + 7 -11.37076950 2.00067532 + 8 -11.37056934 4.99229922 + 9 -11.36060256 2.00000025 + 10 -11.35409893 2.00000089 + ==================================================================| + E(Reference): -11.53111449 -11.45094740 -11.39451614 -11.38211963 -11.37935681 -11.37062274 -11.37061856 -11.37022710 -11.36060142 -11.35163940 + E(PT2): -11.53111591 -11.45094913 -11.39529190 -11.38212401 -11.37936159 -11.37080264 -11.37079536 -11.37053120 -11.36060543 -11.35162818 + E(BST): -11.53111466 -11.45094763 -11.40271649 -11.38212119 -11.37935816 -11.37077724 -11.37076950 -11.37056934 -11.36060256 -11.35409893 + + + + + =================================================================== + BST Iteration: 4 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1021 → 924 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225087 seconds (254.63 k allocations: 113.445 MiB) + Compute : 0.010715 seconds (45.37 k allocations: 10.654 MiB) + Root Energy S2 + 1 -11.53111454 0.00000181 + 2 -11.45094741 2.00000008 + 3 -11.40271635 2.00000027 + 4 -11.38212103 2.00000019 + 5 -11.37935765 0.00000507 + 6 -11.37077708 1.00871844 + 7 -11.37076931 2.00067506 + 8 -11.37056913 4.99229963 + 9 -11.36060226 2.00000025 + 10 -11.35409871 2.00000094 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.534368 seconds (667.13 k allocations: 1.232 GiB, 17.16% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13454 → 13364 + Iter: 2 13364 → 13364 + Compute Compressed FOIS: 1.550311 seconds 1.34e+00 Gb + Total time spent building FOIS: 1.550311 seconds + + Compute PT1 wavefunction. Reference space dim: 924 + + |...................................BST-PT2............................................ + Length of input FOIS: 13364 + Compute : 0.645099 seconds 6.07e-01 Gb + Compute : 0.004255 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000138 + State 2: E(PT2) corr: -0.00000173 + State 3: E(PT2) corr: -0.00059663 + State 4: E(PT2) corr: -0.00000307 + State 5: E(PT2) corr: -0.00000470 + State 6: E(PT2) corr: -0.00007443 + State 7: E(PT2) corr: -0.00006838 + State 8: E(PT2) corr: -0.00017827 + State 9: E(PT2) corr: -0.00000356 + State 10: E(PT2) corr: -0.00110212 + Root E(0) E(2) + 1 -11.53111454 -11.53111592 + 2 -11.45094741 -11.45094914 + 3 -11.40271635 -11.40331298 + 4 -11.38212103 -11.38212409 + 5 -11.37935765 -11.37936236 + 6 -11.37077708 -11.37085151 + 7 -11.37076931 -11.37083770 + 8 -11.37056913 -11.37074739 + 9 -11.36060226 -11.36060582 + 10 -11.35409871 -11.35520083 + ......................................................................................| + Total time spent building PT1: 0.881687 seconds + FOIS compressed from: 13364 → 13228 (thresh_foi = 1.0e-05) + + Variational space increased from: 924 → 1061 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015847 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1061 + Cache Hamiltonian: 0.199625 seconds (72.51 k allocations: 97.170 MiB) + Iter: 1 SS: 10 E: -11.53111468 -11.45094746 -11.40360648 -11.38212116 -11.37935876 -11.37083428 -11.37082048 -11.37070128 -11.36060269 -11.35503164 R: 1.9e-04 1.9e-04 2.1e-03 1.8e-04 2.3e-04 1.0e-03 2.5e-04 2.9e-03 1.7e-04 5.4e-03 LinDep: 2.4e-15* + Iter: 2 SS: 20 E: -11.53111474 -11.45094752 -11.40361950 -11.38212125 -11.37935889 -11.37084074 -11.37082065 -11.37073802 -11.36060276 -11.35511999 R: 3.0e-05 3.5e-05 7.8e-04 5.4e-05 6.2e-05 5.5e-04 8.9e-05 1.1e-03 4.1e-05 1.4e-03 LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111474* -11.45094752* -11.40362274 -11.38212125 -11.37935890 -11.37084217 -11.37082068 -11.37074335 -11.36060277 -11.35513041 R: 5.7e-06* 8.1e-06* 5.9e-04 1.6e-05 2.3e-05 3.7e-04 4.3e-05 7.0e-04 2.4e-05 1.2e-03 LinDep: 3.3e-15* + Iter: 4 SS: 40 E: -11.53111474* -11.45094752* -11.40362399 -11.38212126* -11.37935890 -11.37084265 -11.37082068 -11.37074501 -11.36060277 -11.35514022 R: 1.5e-06* 2.8e-06* 1.8e-04 6.6e-06* 1.5e-05 1.6e-04 2.6e-05 2.9e-04 1.2e-05 7.0e-04 LinDep: 2.7e-15* + Iter: 5 SS: 50 E: -11.53111474* -11.45094752* -11.40362408 -11.38212126* -11.37935890* -11.37084276 -11.37082069 -11.37074536 -11.36060277* -11.35514200 R: 5.3e-07* 1.0e-06* 5.9e-05 2.4e-06* 7.0e-06* 8.7e-05 1.2e-05 1.6e-04 5.0e-06* 2.9e-04 LinDep: 2.4e-15* + Iter: 6 SS: 60 E: -11.53111474* -11.45094752* -11.40362409 -11.38212126* -11.37935890* -11.37084278 -11.37082069* -11.37074544 -11.36060277* -11.35514235 R: 1.6e-07* 3.5e-07* 2.9e-05 1.3e-06* 4.3e-06* 3.6e-05 4.9e-06* 6.5e-05 2.8e-06* 1.9e-04 LinDep: 3.3e-15* + Iter: 7 SS: 70 E: -11.53111474* -11.45094752* -11.40362410 -11.38212126* -11.37935890* -11.37084279 -11.37082069* -11.37074546 -11.36060277* -11.35514266 R: 5.9e-08* 1.4e-07* 2.1e-05 8.1e-07* 2.3e-06* 1.6e-05 2.0e-06* 2.8e-05 2.4e-06* 2.4e-04 LinDep: 3.1e-15* + Iter: 8 SS: 80 E: -11.53111474* -11.45094752* -11.40362410 -11.38212126* -11.37935890* -11.37084279* -11.37082069* -11.37074546 -11.36060277* -11.35514327 R: 2.4e-08* 6.1e-08* 1.3e-05 4.7e-07* 1.3e-06* 7.1e-06* 1.3e-06* 1.3e-05 2.8e-06* 3.7e-04 LinDep: 6.4e-15* + Iter: 9 SS: 90 E: -11.53111474* -11.45094752* -11.40362410* -11.38212126* -11.37935890* -11.37084279* -11.37082069* -11.37074546* -11.36060277* -11.35514435 R: 9.6e-09* 2.7e-08* 4.7e-06* 2.6e-07* 7.1e-07* 5.0e-06* 5.8e-07* 9.2e-06* 1.9e-06* 3.3e-04 LinDep: 4.0e-15* + Iter: 10 SS: 100 E: -11.53111474* -11.45094752* -11.40362410* -11.38212126* -11.37935890* -11.37084279* -11.37082069* -11.37074546* -11.36060277* -11.35514512 R: 3.0e-09* 9.8e-09* 2.1e-06* 1.4e-07* 5.4e-07* 4.7e-06* 3.0e-07* 8.8e-06* 1.2e-06* 2.3e-04 LinDep: 1.2e-14* + Iter: 11 SS: 110 E: -11.53111474* -11.45094752* -11.40362410* -11.38212126* -11.37935890* -11.37084279* -11.37082069* -11.37074546* -11.36060277* -11.35514532 R: 7.3e-10* 3.5e-09* 7.6e-07* 6.9e-08* 3.5e-07* 3.2e-06* 1.2e-07* 6.0e-06* 5.0e-07* 9.8e-05 LinDep: 1.4e-14* + Iter: 12 SS: 120 E: -11.53111474* -11.45094752* -11.40362410* -11.38212126* -11.37935890* -11.37084279* -11.37082069* -11.37074546* -11.36060277* -11.35514535 R: 2.2e-10* 1.2e-09* 2.9e-07* 2.8e-08* 2.3e-07* 1.4e-06* 5.6e-08* 2.6e-06* 2.3e-07* 4.5e-05 LinDep: 1.7e-14* + Iter: 13 SS: 120 E: -11.53111474* -11.45094752* -11.40362410* -11.38212126* -11.37935890* -11.37084279* -11.37082069* -11.37074546* -11.36060277* -11.35514536 R: 6.9e-11* 4.4e-10* 1.1e-07* 1.1e-08* 1.2e-07* 6.1e-07* 2.8e-08* 1.1e-06* 1.2e-07* 1.9e-05 LinDep: 1.5e-14* + Iter: 14 SS: 120 E: -11.53111474* -11.45094752* -11.40362410* -11.38212126* -11.37935890* -11.37084279* -11.37082069* -11.37074546* -11.36060277* -11.35514536* R: 2.6e-11* 1.5e-10* 3.6e-08* 3.7e-09* 5.6e-08* 3.1e-07* 1.3e-08* 5.8e-07* 5.5e-08* 7.2e-06* LinDep: 6.1e-13* + Diagonalization time: 0.957273 seconds + Compute : 0.010055 seconds (42.92 k allocations: 12.066 MiB) + Root Energy S2 + 1 -11.53111474 0.00000163 + 2 -11.45094752 2.00000015 + 3 -11.40362410 2.00000014 + 4 -11.38212126 2.00000019 + 5 -11.37935890 0.00000694 + 6 -11.37084279 0.08654089 + 7 -11.37082069 2.00059938 + 8 -11.37074546 5.91406315 + 9 -11.36060277 2.00000023 + 10 -11.35514536 2.00000085 + ==================================================================| + E(Reference): -11.53111454 -11.45094741 -11.40271635 -11.38212103 -11.37935765 -11.37077708 -11.37076931 -11.37056913 -11.36060226 -11.35409871 + E(PT2): -11.53111592 -11.45094914 -11.40331298 -11.38212409 -11.37936236 -11.37085151 -11.37083770 -11.37074739 -11.36060582 -11.35520083 + E(BST): -11.53111474 -11.45094752 -11.40362410 -11.38212126 -11.37935890 -11.37084279 -11.37082069 -11.37074546 -11.36060277 -11.35514536 + + + + + =================================================================== + BST Iteration: 5 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1061 → 1024 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226344 seconds (242.03 k allocations: 119.415 MiB) + Compute : 0.012093 seconds (43.36 k allocations: 11.721 MiB) + Root Energy S2 + 1 -11.53111474 0.00000163 + 2 -11.45094751 2.00000015 + 3 -11.40362397 2.00000014 + 4 -11.38212122 2.00000019 + 5 -11.37935890 0.00000702 + 6 -11.37084274 0.08654188 + 7 -11.37082068 2.00059938 + 8 -11.37074531 5.91406294 + 9 -11.36060274 2.00000023 + 10 -11.35514517 2.00000085 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.468189 seconds (661.65 k allocations: 1.288 GiB, 14.08% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13364 → 13297 + Iter: 2 13297 → 13253 + Iter: 3 13253 → 13253 + Compute Compressed FOIS: 1.494378 seconds 1.41e+00 Gb + Total time spent building FOIS: 1.494378 seconds + + Compute PT1 wavefunction. Reference space dim: 1024 + + |...................................BST-PT2............................................ + Length of input FOIS: 13253 + Compute : 0.787745 seconds 6.40e-01 Gb + Compute : 0.004397 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000120 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00058157 + State 4: E(PT2) corr: -0.00000293 + State 5: E(PT2) corr: -0.00000419 + State 6: E(PT2) corr: -0.00003385 + State 7: E(PT2) corr: -0.00002081 + State 8: E(PT2) corr: -0.00005909 + State 9: E(PT2) corr: -0.00000325 + State 10: E(PT2) corr: -0.00074381 + Root E(0) E(2) + 1 -11.53111474 -11.53111595 + 2 -11.45094751 -11.45094916 + 3 -11.40362397 -11.40420554 + 4 -11.38212122 -11.38212415 + 5 -11.37935890 -11.37936308 + 6 -11.37084274 -11.37087659 + 7 -11.37082068 -11.37084150 + 8 -11.37074531 -11.37080440 + 9 -11.36060274 -11.36060599 + 10 -11.35514517 -11.35588898 + ......................................................................................| + Total time spent building PT1: 1.045340 seconds + FOIS compressed from: 13253 → 13140 (thresh_foi = 1.0e-05) + + Variational space increased from: 1024 → 1040 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.018873 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1040 + Cache Hamiltonian: 0.183319 seconds (72.94 k allocations: 95.340 MiB) + Iter: 1 SS: 10 E: -11.53111480 -11.45094752 -11.40447515 -11.38212127 -11.37935958 -11.37087005 -11.37083380 -11.37078723 -11.36060295 -11.35576575 R: 3.5e-05 1.2e-04 2.4e-04 1.7e-04 5.2e-05 3.3e-04 6.6e-05 3.8e-04 1.9e-04 5.6e-04 LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111480* -11.45094755 -11.40447537 -11.38212135 -11.37935959 -11.37087063 -11.37083381 -11.37078797 -11.36060303 -11.35576787 R: 5.9e-06* 1.7e-05 1.4e-04 3.1e-05 2.5e-05 1.3e-04 2.8e-05 1.5e-04 2.9e-05 5.8e-04 LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111480* -11.45094755* -11.40447546 -11.38212135* -11.37935959 -11.37087071 -11.37083381 -11.37078806 -11.36060303 -11.35577025 R: 1.5e-06* 3.3e-06* 8.1e-05 6.8e-06* 1.5e-05 8.5e-05 1.2e-05 9.5e-05 1.1e-05 4.6e-04 LinDep: 2.4e-15* + Iter: 4 SS: 40 E: -11.53111480* -11.45094755* -11.40447549 -11.38212135* -11.37935959* -11.37087074 -11.37083381* -11.37078809 -11.36060303* -11.35577139 R: 4.4e-07* 9.1e-07* 5.0e-05 2.3e-06* 8.1e-06* 3.5e-05 7.5e-06* 4.0e-05 6.8e-06* 3.4e-04 LinDep: 6.9e-15* + Iter: 5 SS: 50 E: -11.53111480* -11.45094755* -11.40447550 -11.38212135* -11.37935959* -11.37087074 -11.37083382* -11.37078810 -11.36060303* -11.35577192 R: 1.5e-07* 3.5e-07* 2.1e-05 1.1e-06* 4.1e-06* 1.4e-05 3.7e-06* 1.5e-05 3.7e-06* 2.0e-04 LinDep: 2.4e-15* + Iter: 6 SS: 60 E: -11.53111480* -11.45094755* -11.40447550 -11.38212135* -11.37935959* -11.37087074* -11.37083382* -11.37078810* -11.36060303* -11.35577209 R: 4.7e-08* 1.4e-07* 1.0e-05 5.7e-07* 2.2e-06* 6.5e-06* 1.8e-06* 7.3e-06* 2.2e-06* 1.3e-04 LinDep: 6.9e-15* + Iter: 7 SS: 70 E: -11.53111480* -11.45094755* -11.40447550* -11.38212135* -11.37935959* -11.37087074* -11.37083382* -11.37078810* -11.36060303* -11.35577220 R: 1.9e-08* 5.3e-08* 5.4e-06* 2.6e-07* 9.8e-07* 2.9e-06* 9.6e-07* 3.3e-06* 1.6e-06* 1.3e-04 LinDep: 1.0e-14* + Iter: 8 SS: 80 E: -11.53111480* -11.45094755* -11.40447550* -11.38212135* -11.37935959* -11.37087074* -11.37083382* -11.37078810* -11.36060304* -11.35577231 R: 7.1e-09* 2.6e-08* 2.9e-06* 1.3e-07* 4.8e-07* 1.4e-06* 5.8e-07* 1.7e-06* 1.2e-06* 1.1e-04 LinDep: 4.2e-15* + Iter: 9 SS: 90 E: -11.53111480* -11.45094755* -11.40447550* -11.38212135* -11.37935959* -11.37087074* -11.37083382* -11.37078810* -11.36060304* -11.35577240 R: 2.3e-09* 1.2e-08* 1.7e-06* 7.9e-08* 2.8e-07* 9.9e-07* 3.4e-07* 1.4e-06* 9.0e-07* 1.1e-04 LinDep: 4.2e-15* + Iter: 10 SS: 100 E: -11.53111480* -11.45094755* -11.40447550* -11.38212135* -11.37935959* -11.37087074* -11.37083382* -11.37078810* -11.36060304* -11.35577250 R: 6.5e-10* 4.5e-09* 9.1e-07* 4.1e-08* 1.8e-07* 8.1e-07* 1.8e-07* 1.2e-06* 7.0e-07* 1.1e-04 LinDep: 5.1e-15* + Iter: 11 SS: 110 E: -11.53111480* -11.45094755* -11.40447550* -11.38212135* -11.37935959* -11.37087074* -11.37083382* -11.37078810* -11.36060304* -11.35577255 R: 2.2e-10* 1.4e-09* 3.6e-07* 1.9e-08* 1.2e-07* 6.2e-07* 9.4e-08* 8.9e-07* 4.1e-07* 6.7e-05 LinDep: 1.1e-14* + Iter: 12 SS: 120 E: -11.53111480* -11.45094755* -11.40447550* -11.38212135* -11.37935959* -11.37087074* -11.37083382* -11.37078810* -11.36060304* -11.35577257 R: 7.9e-11* 4.7e-10* 1.5e-07* 9.0e-09* 6.0e-08* 3.3e-07* 6.2e-08* 4.6e-07* 2.0e-07* 3.2e-05 LinDep: 2.2e-14* + Iter: 13 SS: 120 E: -11.53111480* -11.45094755* -11.40447550* -11.38212135* -11.37935959* -11.37087074* -11.37083382* -11.37078810* -11.36060304* -11.35577258 R: 2.8e-11* 1.7e-10* 5.2e-08* 4.4e-09* 2.9e-08* 1.3e-07* 5.9e-08* 1.6e-07* 9.9e-08* 1.5e-05 LinDep: 1.3e-14* + Iter: 14 SS: 120 E: -11.53111480* -11.45094755* -11.40447550* -11.38212135* -11.37935959* -11.37087074* -11.37083382* -11.37078810* -11.36060304* -11.35577258* R: 1.6e-11* 4.6e-11* 1.7e-08* 1.6e-09* 1.4e-08* 7.9e-08* 6.4e-08* 6.5e-08* 3.8e-08* 5.4e-06* LinDep: 4.3e-13* + Diagonalization time: 0.727585 seconds + Compute : 0.010370 seconds (42.94 k allocations: 11.701 MiB) + Root Energy S2 + 1 -11.53111480 0.00000150 + 2 -11.45094755 2.00000017 + 3 -11.40447550 2.00000007 + 4 -11.38212135 2.00000019 + 5 -11.37935959 0.00001108 + 6 -11.37087074 0.08140491 + 7 -11.37083382 2.00056774 + 8 -11.37078810 5.91916971 + 9 -11.36060304 2.00000023 + 10 -11.35577258 2.00000067 + ==================================================================| + E(Reference): -11.53111474 -11.45094751 -11.40362397 -11.38212122 -11.37935890 -11.37084274 -11.37082068 -11.37074531 -11.36060274 -11.35514517 + E(PT2): -11.53111595 -11.45094916 -11.40420554 -11.38212415 -11.37936308 -11.37087659 -11.37084150 -11.37080440 -11.36060599 -11.35588898 + E(BST): -11.53111480 -11.45094755 -11.40447550 -11.38212135 -11.37935959 -11.37087074 -11.37083382 -11.37078810 -11.36060304 -11.35577258 + + + + + =================================================================== + BST Iteration: 6 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1040 → 1008 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.242742 seconds (242.18 k allocations: 116.415 MiB) + Compute : 0.011887 seconds (43.58 k allocations: 11.472 MiB) + Root Energy S2 + 1 -11.53111479 0.00000150 + 2 -11.45094751 2.00000017 + 3 -11.40447543 2.00000007 + 4 -11.38212124 2.00000019 + 5 -11.37935934 0.00001106 + 6 -11.37087073 0.08140457 + 7 -11.37083381 2.00056781 + 8 -11.37078809 5.91916961 + 9 -11.36060292 2.00000023 + 10 -11.35577250 2.00000066 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.432986 seconds (662.43 k allocations: 1.277 GiB, 7.52% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13297 → 13253 + Iter: 2 13253 → 13209 + Iter: 3 13209 → 13209 + Compute Compressed FOIS: 1.461835 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.461835 seconds + + Compute PT1 wavefunction. Reference space dim: 1008 + + |...................................BST-PT2............................................ + Length of input FOIS: 13209 + Compute : 0.653213 seconds 6.30e-01 Gb + Compute : 0.004227 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000117 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00056502 + State 4: E(PT2) corr: -0.00000292 + State 5: E(PT2) corr: -0.00000436 + State 6: E(PT2) corr: -0.00001602 + State 7: E(PT2) corr: -0.00000891 + State 8: E(PT2) corr: -0.00001744 + State 9: E(PT2) corr: -0.00000314 + State 10: E(PT2) corr: -0.00054279 + Root E(0) E(2) + 1 -11.53111479 -11.53111596 + 2 -11.45094751 -11.45094917 + 3 -11.40447543 -11.40504044 + 4 -11.38212124 -11.38212416 + 5 -11.37935934 -11.37936369 + 6 -11.37087073 -11.37088675 + 7 -11.37083381 -11.37084272 + 8 -11.37078809 -11.37080553 + 9 -11.36060292 -11.36060607 + 10 -11.35577250 -11.35631529 + ......................................................................................| + Total time spent building PT1: 1.035118 seconds + FOIS compressed from: 13209 → 13117 (thresh_foi = 1.0e-05) + + Variational space increased from: 1008 → 1024 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016464 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1024 + Cache Hamiltonian: 0.204073 seconds (72.52 k allocations: 93.782 MiB) + Iter: 1 SS: 10 E: -11.53111483 -11.45094751 -11.40527009 -11.38212124 -11.37936019 -11.37088073 -11.37083784 -11.37079855 -11.36060299 -11.35617077 R: 2.4e-05 3.2e-05 2.9e-04 4.4e-05 3.6e-05 1.6e-04 3.9e-05 1.6e-04 4.8e-05 3.5e-04 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111483* -11.45094751* -11.40527077 -11.38212124* -11.37936019 -11.37088088 -11.37083784 -11.37079869 -11.36060299 -11.35617139 R: 4.1e-06* 5.7e-06* 2.4e-04 9.7e-06* 1.8e-05 7.9e-05 1.5e-05 7.6e-05 1.3e-05 2.6e-04 LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111483* -11.45094751* -11.40527094 -11.38212124* -11.37936019 -11.37088090 -11.37083784* -11.37079871 -11.36060299* -11.35617172 R: 9.4e-07* 1.5e-06* 7.6e-05 3.2e-06* 1.4e-05 4.6e-05 5.4e-06* 4.4e-05 5.2e-06* 1.4e-04 LinDep: 3.3e-15* + Iter: 4 SS: 40 E: -11.53111483* -11.45094751* -11.40527096 -11.38212124* -11.37936020* -11.37088091 -11.37083784* -11.37079872 -11.36060299* -11.35617184 R: 2.7e-07* 5.4e-07* 3.8e-05 1.4e-06* 5.1e-06* 1.7e-05 2.9e-06* 1.6e-05 3.3e-06* 1.3e-04 LinDep: 4.0e-15* + Iter: 5 SS: 50 E: -11.53111483* -11.45094751* -11.40527097 -11.38212124* -11.37936020* -11.37088091* -11.37083784* -11.37079872* -11.36060299* -11.35617195 R: 8.6e-08* 2.1e-07* 1.8e-05 7.3e-07* 1.9e-06* 9.2e-06* 1.5e-06* 8.7e-06* 2.2e-06* 1.1e-04 LinDep: 3.6e-15* + Iter: 6 SS: 60 E: -11.53111483* -11.45094751* -11.40527097* -11.38212124* -11.37936020* -11.37088091* -11.37083784* -11.37079872* -11.36060299* -11.35617201 R: 2.4e-08* 8.0e-08* 8.5e-06* 3.4e-07* 1.1e-06* 4.8e-06* 8.7e-07* 4.5e-06* 1.4e-06* 7.6e-05 LinDep: 3.1e-15* + Iter: 7 SS: 70 E: -11.53111483* -11.45094751* -11.40527097* -11.38212124* -11.37936020* -11.37088091* -11.37083784* -11.37079872* -11.36060299* -11.35617204 R: 8.1e-09* 3.5e-08* 4.7e-06* 1.8e-07* 6.2e-07* 2.4e-06* 6.3e-07* 2.0e-06* 9.0e-07* 7.0e-05 LinDep: 4.9e-15* + Iter: 8 SS: 80 E: -11.53111483* -11.45094751* -11.40527097* -11.38212124* -11.37936020* -11.37088091* -11.37083784* -11.37079872* -11.36060299* -11.35617208 R: 3.4e-09* 1.4e-08* 2.6e-06* 9.2e-08* 2.9e-07* 1.5e-06* 4.7e-07* 1.0e-06* 6.3e-07* 6.0e-05 LinDep: 4.7e-15* + Iter: 9 SS: 90 E: -11.53111483* -11.45094751* -11.40527097* -11.38212124* -11.37936020* -11.37088091* -11.37083784* -11.37079872* -11.36060299* -11.35617210 R: 1.2e-09* 5.2e-09* 1.4e-06* 4.9e-08* 1.9e-07* 1.3e-06* 2.5e-07* 9.3e-07* 3.1e-07* 5.4e-05 LinDep: 5.8e-15* + Iter: 10 SS: 100 E: -11.53111483* -11.45094751* -11.40527097* -11.38212124* -11.37936020* -11.37088091* -11.37083784* -11.37079872* -11.36060299* -11.35617212 R: 3.8e-10* 1.8e-09* 7.6e-07* 3.0e-08* 1.5e-07* 8.0e-07* 1.2e-07* 5.8e-07* 1.9e-07* 5.8e-05 LinDep: 6.0e-15* + Iter: 11 SS: 110 E: -11.53111483* -11.45094751* -11.40527097* -11.38212124* -11.37936020* -11.37088091* -11.37083784* -11.37079872* -11.36060299* -11.35617214 R: 1.1e-10* 5.4e-10* 2.9e-07* 1.3e-08* 1.0e-07* 3.4e-07* 5.4e-08* 2.6e-07* 1.0e-07* 3.6e-05 LinDep: 5.3e-15* + Iter: 12 SS: 120 E: -11.53111483* -11.45094751* -11.40527097* -11.38212124* -11.37936020* -11.37088091* -11.37083784* -11.37079872* -11.36060299* -11.35617215 R: 3.5e-11* 1.6e-10* 1.1e-07* 5.6e-09* 5.6e-08* 1.5e-07* 2.9e-08* 1.2e-07* 4.8e-08* 2.0e-05 LinDep: 1.2e-14* + Iter: 13 SS: 120 E: -11.53111483* -11.45094751* -11.40527097* -11.38212124* -11.37936020* -11.37088091* -11.37083784* -11.37079872* -11.36060299* -11.35617215* R: 1.7e-11* 5.9e-11* 4.6e-08* 2.6e-09* 2.9e-08* 5.7e-08* 2.1e-08* 5.1e-08* 2.2e-08* 9.7e-06* LinDep: 1.2e-14* + Diagonalization time: 0.659494 seconds + Compute : 0.010575 seconds (43.02 k allocations: 11.444 MiB) + Root Energy S2 + 1 -11.53111483 0.00000145 + 2 -11.45094751 2.00000019 + 3 -11.40527097 2.00000004 + 4 -11.38212124 2.00000020 + 5 -11.37936020 0.00001383 + 6 -11.37088091 0.22256143 + 7 -11.37083784 2.00055649 + 8 -11.37079872 5.77799359 + 9 -11.36060299 2.00000024 + 10 -11.35617215 2.00000058 + ==================================================================| + E(Reference): -11.53111479 -11.45094751 -11.40447543 -11.38212124 -11.37935934 -11.37087073 -11.37083381 -11.37078809 -11.36060292 -11.35577250 + E(PT2): -11.53111596 -11.45094917 -11.40504044 -11.38212416 -11.37936369 -11.37088675 -11.37084272 -11.37080553 -11.36060607 -11.35631529 + E(BST): -11.53111483 -11.45094751 -11.40527097 -11.38212124 -11.37936020 -11.37088091 -11.37083784 -11.37079872 -11.36060299 -11.35617215 + + + + + =================================================================== + BST Iteration: 7 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1024 → 1008 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.221197 seconds (242.80 k allocations: 116.451 MiB) + Compute : 0.010013 seconds (43.67 k allocations: 11.477 MiB) + Root Energy S2 + 1 -11.53111482 0.00000145 + 2 -11.45094751 2.00000019 + 3 -11.40527090 2.00000004 + 4 -11.38212124 2.00000020 + 5 -11.37935995 0.00001383 + 6 -11.37088091 0.22256143 + 7 -11.37083784 2.00055652 + 8 -11.37079872 5.77799359 + 9 -11.36060299 2.00000024 + 10 -11.35617211 2.00000058 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.370916 seconds (662.74 k allocations: 1.277 GiB, 8.61% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13393 → 13349 + Iter: 2 13349 → 13305 + Iter: 3 13305 → 13305 + Compute Compressed FOIS: 1.398943 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.398943 seconds + + Compute PT1 wavefunction. Reference space dim: 1008 + + |...................................BST-PT2............................................ + Length of input FOIS: 13305 + Compute : 0.750732 seconds 6.54e-01 Gb + Compute : 0.004237 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000114 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00054583 + State 4: E(PT2) corr: -0.00000293 + State 5: E(PT2) corr: -0.00000436 + State 6: E(PT2) corr: -0.00000728 + State 7: E(PT2) corr: -0.00000587 + State 8: E(PT2) corr: -0.00000712 + State 9: E(PT2) corr: -0.00000314 + State 10: E(PT2) corr: -0.00043715 + Root E(0) E(2) + 1 -11.53111482 -11.53111596 + 2 -11.45094751 -11.45094917 + 3 -11.40527090 -11.40581672 + 4 -11.38212124 -11.38212417 + 5 -11.37935995 -11.37936431 + 6 -11.37088091 -11.37088819 + 7 -11.37083784 -11.37084372 + 8 -11.37079872 -11.37080584 + 9 -11.36060299 -11.36060613 + 10 -11.35617211 -11.35660926 + ......................................................................................| + Total time spent building PT1: 1.021536 seconds + FOIS compressed from: 13305 → 13213 (thresh_foi = 1.0e-05) + + Variational space increased from: 1008 → 1024 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015002 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1024 + Cache Hamiltonian: 0.190570 seconds (74.73 k allocations: 93.891 MiB) + Iter: 1 SS: 10 E: -11.53111485 -11.45094750 -11.40599854 -11.38212124 -11.37936079 -11.37088399 -11.37083958 -11.37080165 -11.36060303 -11.35646097 R: 1.8e-05 2.1e-05 2.3e-04 2.5e-05 2.9e-05 8.1e-05 2.6e-05 7.7e-05 3.1e-05 2.5e-04 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111485* -11.45094751* -11.40599888 -11.38212124* -11.37936079 -11.37088402 -11.37083959* -11.37080168 -11.36060304* -11.35646125 R: 3.0e-06* 3.8e-06* 1.7e-04 5.7e-06* 1.7e-05 4.0e-05 9.0e-06* 3.8e-05 9.9e-06* 1.6e-04 LinDep: 2.9e-15* + Iter: 3 SS: 30 E: -11.53111485* -11.45094751* -11.40599899 -11.38212124* -11.37936079 -11.37088403 -11.37083959* -11.37080168 -11.36060304* -11.35646139 R: 6.6e-07* 9.9e-07* 6.5e-05 1.9e-06* 1.2e-05 2.2e-05 3.8e-06* 2.1e-05 4.2e-06* 9.8e-05 LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111485* -11.45094751* -11.40599900 -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646144 R: 1.9e-07* 3.5e-07* 3.1e-05 8.8e-07* 3.9e-06* 9.1e-06* 1.9e-06* 8.3e-06* 2.5e-06* 8.9e-05 LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111485* -11.45094751* -11.40599901 -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646149 R: 6.0e-08* 1.4e-07* 1.5e-05 4.4e-07* 1.5e-06* 4.8e-06* 1.0e-06* 4.2e-06* 1.6e-06* 7.4e-05 LinDep: 5.1e-15* + Iter: 6 SS: 60 E: -11.53111485* -11.45094751* -11.40599901* -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646152 R: 1.7e-08* 5.5e-08* 6.8e-06* 2.1e-07* 9.3e-07* 2.7e-06* 6.3e-07* 2.4e-06* 1.0e-06* 5.1e-05 LinDep: 6.0e-15* + Iter: 7 SS: 70 E: -11.53111485* -11.45094751* -11.40599901* -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646153 R: 5.7e-09* 2.3e-08* 3.7e-06* 1.0e-07* 5.5e-07* 1.4e-06* 4.7e-07* 1.1e-06* 7.2e-07* 4.5e-05 LinDep: 2.2e-16* + Iter: 8 SS: 80 E: -11.53111485* -11.45094751* -11.40599901* -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646155 R: 2.3e-09* 9.9e-09* 1.9e-06* 5.5e-08* 2.7e-07* 7.7e-07* 3.3e-07* 4.4e-07* 5.3e-07* 3.8e-05 LinDep: 1.0e-14* + Iter: 9 SS: 90 E: -11.53111485* -11.45094751* -11.40599901* -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646156 R: 9.1e-10* 3.5e-09* 9.0e-07* 3.0e-08* 2.0e-07* 5.5e-07* 1.9e-07* 2.8e-07* 3.1e-07* 3.4e-05 LinDep: 6.0e-15* + Iter: 10 SS: 100 E: -11.53111485* -11.45094751* -11.40599901* -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646157 R: 3.0e-10* 1.3e-09* 5.1e-07* 1.3e-08* 1.6e-07* 3.7e-07* 1.0e-07* 2.1e-07* 2.6e-07* 3.6e-05 LinDep: 1.6e-14* + Iter: 11 SS: 110 E: -11.53111485* -11.45094751* -11.40599901* -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646157 R: 8.9e-11* 4.6e-10* 2.2e-07* 6.3e-09* 9.7e-08* 1.9e-07* 5.3e-08* 1.1e-07* 1.7e-07* 2.7e-05 LinDep: 8.9e-15* + Iter: 12 SS: 120 E: -11.53111485* -11.45094751* -11.40599901* -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646158 R: 2.9e-11* 1.7e-10* 8.7e-08* 2.8e-09* 4.5e-08* 1.0e-07* 2.8e-08* 6.0e-08* 8.8e-08* 1.5e-05 LinDep: 8.4e-15* + Iter: 13 SS: 120 E: -11.53111485* -11.45094751* -11.40599901* -11.38212124* -11.37936080* -11.37088403* -11.37083959* -11.37080168* -11.36060304* -11.35646158* R: 1.5e-11* 5.6e-11* 2.9e-08* 1.2e-09* 2.1e-08* 4.7e-08* 1.7e-08* 2.7e-08* 3.8e-08* 6.4e-06* LinDep: 1.1e-14* + Diagonalization time: 0.650848 seconds + Compute : 0.009777 seconds (43.03 k allocations: 11.443 MiB) + Root Energy S2 + 1 -11.53111485 0.00000144 + 2 -11.45094751 2.00000020 + 3 -11.40599901 2.00000004 + 4 -11.38212124 2.00000020 + 5 -11.37936080 0.00001528 + 6 -11.37088403 0.25981416 + 7 -11.37083959 2.00053992 + 8 -11.37080168 5.74072551 + 9 -11.36060304 2.00000024 + 10 -11.35646158 2.00000053 + ==================================================================| + E(Reference): -11.53111482 -11.45094751 -11.40527090 -11.38212124 -11.37935995 -11.37088091 -11.37083784 -11.37079872 -11.36060299 -11.35617211 + E(PT2): -11.53111596 -11.45094917 -11.40581672 -11.38212417 -11.37936431 -11.37088819 -11.37084372 -11.37080584 -11.36060613 -11.35660926 + E(BST): -11.53111485 -11.45094751 -11.40599901 -11.38212124 -11.37936080 -11.37088403 -11.37083959 -11.37080168 -11.36060304 -11.35646158 + + + + + =================================================================== + BST Iteration: 8 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1024 → 1008 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.238482 seconds (244.22 k allocations: 116.505 MiB) + Compute : 0.012783 seconds (43.74 k allocations: 11.481 MiB) + Root Energy S2 + 1 -11.53111484 0.00000144 + 2 -11.45094751 2.00000020 + 3 -11.40599894 2.00000003 + 4 -11.38212124 2.00000020 + 5 -11.37936054 0.00001528 + 6 -11.37088403 0.25981416 + 7 -11.37083958 2.00053995 + 8 -11.37080168 5.74072551 + 9 -11.36060304 2.00000024 + 10 -11.35646155 2.00000053 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.347659 seconds (662.05 k allocations: 1.276 GiB, 8.76% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13385 → 13279 + Iter: 2 13279 → 13235 + Iter: 3 13235 → 13235 + Compute Compressed FOIS: 1.375118 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.375118 seconds + + Compute PT1 wavefunction. Reference space dim: 1008 + + |...................................BST-PT2............................................ + Length of input FOIS: 13235 + Compute : 0.803983 seconds 6.31e-01 Gb + Compute : 0.004311 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000113 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00052549 + State 4: E(PT2) corr: -0.00000293 + State 5: E(PT2) corr: -0.00000438 + State 6: E(PT2) corr: -0.00000458 + State 7: E(PT2) corr: -0.00000498 + State 8: E(PT2) corr: -0.00000462 + State 9: E(PT2) corr: -0.00000316 + State 10: E(PT2) corr: -0.00037939 + Root E(0) E(2) + 1 -11.53111484 -11.53111596 + 2 -11.45094751 -11.45094918 + 3 -11.40599894 -11.40652443 + 4 -11.38212124 -11.38212417 + 5 -11.37936054 -11.37936492 + 6 -11.37088403 -11.37088862 + 7 -11.37083958 -11.37084456 + 8 -11.37080168 -11.37080630 + 9 -11.36060304 -11.36060619 + 10 -11.35646155 -11.35684094 + ......................................................................................| + Total time spent building PT1: 1.079894 seconds + FOIS compressed from: 13235 → 13155 (thresh_foi = 1.0e-05) + + Variational space increased from: 1008 → 1024 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.018657 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1024 + Cache Hamiltonian: 0.193212 seconds (75.20 k allocations: 93.903 MiB) + Iter: 1 SS: 10 E: -11.53111486 -11.45094751 -11.40665580 -11.38212124 -11.37936139 -11.37088511 -11.37084066 -11.37080274 -11.36060308 -11.35669368 R: 1.4e-05 1.7e-05 1.8e-04 2.0e-05 2.5e-05 4.3e-05 1.9e-05 4.0e-05 2.5e-05 1.8e-04 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111486* -11.45094751* -11.40665595 -11.38212124* -11.37936139 -11.37088511 -11.37084066* -11.37080275 -11.36060308* -11.35669382 R: 2.4e-06* 3.1e-06* 1.0e-04 4.4e-06* 1.8e-05 1.8e-05 5.5e-06* 1.7e-05 7.7e-06* 1.0e-04 LinDep: 3.6e-15* + Iter: 3 SS: 30 E: -11.53111486* -11.45094751* -11.40665600 -11.38212124* -11.37936140 -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669388 R: 5.1e-07* 7.6e-07* 5.1e-05 1.4e-06* 1.1e-05 8.4e-06* 2.5e-06* 7.7e-06* 3.7e-06* 7.5e-05 LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111486* -11.45094751* -11.40665601 -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669392 R: 1.4e-07* 2.6e-07* 2.7e-05 6.4e-07* 3.2e-06* 4.7e-06* 1.2e-06* 4.2e-06* 2.1e-06* 6.9e-05 LinDep: 0.0e+00* + Iter: 5 SS: 50 E: -11.53111486* -11.45094751* -11.40665601 -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669395 R: 4.3e-08* 1.0e-07* 1.3e-05 3.2e-07* 1.3e-06* 2.0e-06* 6.8e-07* 1.7e-06* 1.3e-06* 5.5e-05 LinDep: 1.1e-16* + Iter: 6 SS: 60 E: -11.53111486* -11.45094751* -11.40665601* -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669396 R: 1.3e-08* 4.2e-08* 5.8e-06* 1.6e-07* 8.8e-07* 1.2e-06* 4.4e-07* 9.4e-07* 7.6e-07* 3.7e-05 LinDep: 2.2e-16* + Iter: 7 SS: 70 E: -11.53111486* -11.45094751* -11.40665601* -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669397 R: 4.5e-09* 1.7e-08* 3.0e-06* 7.8e-08* 5.0e-07* 7.4e-07* 3.4e-07* 5.6e-07* 5.2e-07* 3.4e-05 LinDep: 5.1e-15* + Iter: 8 SS: 80 E: -11.53111486* -11.45094751* -11.40665601* -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669398 R: 1.8e-09* 7.4e-09* 1.4e-06* 4.1e-08* 2.7e-07* 4.0e-07* 2.1e-07* 2.6e-07* 3.8e-07* 2.6e-05 LinDep: 4.7e-15* + Iter: 9 SS: 90 E: -11.53111486* -11.45094751* -11.40665601* -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669398 R: 6.8e-10* 2.6e-09* 5.9e-07* 2.0e-08* 2.2e-07* 2.3e-07* 1.2e-07* 1.1e-07* 2.4e-07* 2.4e-05 LinDep: 6.7e-16* + Iter: 10 SS: 100 E: -11.53111486* -11.45094751* -11.40665601* -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669399 R: 2.2e-10* 9.2e-10* 3.3e-07* 9.0e-09* 1.7e-07* 1.4e-07* 6.9e-08* 7.3e-08* 2.1e-07* 2.5e-05 LinDep: 4.1e-15* + Iter: 11 SS: 110 E: -11.53111486* -11.45094751* -11.40665601* -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669399 R: 6.8e-11* 3.4e-10* 1.5e-07* 4.6e-09* 8.9e-08* 8.7e-08* 6.3e-08* 6.3e-08* 1.6e-07* 2.0e-05 LinDep: 1.0e-14* + Iter: 12 SS: 120 E: -11.53111486* -11.45094751* -11.40665601* -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669399 R: 2.5e-11* 1.3e-10* 5.6e-08* 1.8e-09* 3.6e-08* 5.8e-08* 6.8e-08* 6.3e-08* 8.4e-08* 1.2e-05 LinDep: 6.3e-15* + Iter: 13 SS: 120 E: -11.53111486* -11.45094751* -11.40665601* -11.38212124* -11.37936140* -11.37088511* -11.37084066* -11.37080275* -11.36060308* -11.35669399* R: 1.5e-11* 4.9e-11* 2.0e-08* 7.9e-10* 1.6e-08* 4.5e-08* 7.9e-08* 7.2e-08* 3.5e-08* 4.8e-06* LinDep: 4.9e-15* + Diagonalization time: 0.648802 seconds + Compute : 0.010060 seconds (42.19 k allocations: 9.196 MiB) + Root Energy S2 + 1 -11.53111486 0.00000143 + 2 -11.45094751 2.00000021 + 3 -11.40665601 2.00000003 + 4 -11.38212124 2.00000020 + 5 -11.37936140 0.00001596 + 6 -11.37088511 0.25945084 + 7 -11.37084066 2.00053304 + 8 -11.37080275 5.74106870 + 9 -11.36060308 2.00000024 + 10 -11.35669399 2.00000050 + ==================================================================| + E(Reference): -11.53111484 -11.45094751 -11.40599894 -11.38212124 -11.37936054 -11.37088403 -11.37083958 -11.37080168 -11.36060304 -11.35646155 + E(PT2): -11.53111596 -11.45094918 -11.40652443 -11.38212417 -11.37936492 -11.37088862 -11.37084456 -11.37080630 -11.36060619 -11.35684094 + E(BST): -11.53111486 -11.45094751 -11.40665601 -11.38212124 -11.37936140 -11.37088511 -11.37084066 -11.37080275 -11.36060308 -11.35669399 + + + + + =================================================================== + BST Iteration: 9 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1024 → 1008 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.241145 seconds (246.29 k allocations: 116.621 MiB) + Compute : 0.011209 seconds (43.49 k allocations: 11.470 MiB) + Root Energy S2 + 1 -11.53111485 0.00000143 + 2 -11.45094751 2.00000021 + 3 -11.40665595 2.00000003 + 4 -11.38212124 2.00000020 + 5 -11.37936114 0.00001595 + 6 -11.37088511 0.25945084 + 7 -11.37084066 2.00053307 + 8 -11.37080275 5.74106870 + 9 -11.36060308 2.00000024 + 10 -11.35669396 2.00000050 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000036 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.400221 seconds (663.07 k allocations: 1.276 GiB, 9.69% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13279 + Iter: 2 13279 → 13235 + Iter: 3 13235 → 13235 + Compute Compressed FOIS: 1.427844 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.427844 seconds + + Compute PT1 wavefunction. Reference space dim: 1008 + + |...................................BST-PT2............................................ + Length of input FOIS: 13235 + Compute : 0.642413 seconds 6.51e-01 Gb + Compute : 0.004162 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000112 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00050442 + State 4: E(PT2) corr: -0.00000294 + State 5: E(PT2) corr: -0.00000440 + State 6: E(PT2) corr: -0.00000387 + State 7: E(PT2) corr: -0.00000471 + State 8: E(PT2) corr: -0.00000399 + State 9: E(PT2) corr: -0.00000318 + State 10: E(PT2) corr: -0.00034825 + Root E(0) E(2) + 1 -11.53111485 -11.53111597 + 2 -11.45094751 -11.45094918 + 3 -11.40665595 -11.40716036 + 4 -11.38212124 -11.38212418 + 5 -11.37936114 -11.37936554 + 6 -11.37088511 -11.37088898 + 7 -11.37084066 -11.37084536 + 8 -11.37080275 -11.37080673 + 9 -11.36060308 -11.36060626 + 10 -11.35669396 -11.35704221 + ......................................................................................| + Total time spent building PT1: 0.935455 seconds + FOIS compressed from: 13235 → 13155 (thresh_foi = 1.0e-05) + + Variational space increased from: 1008 → 1024 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.018861 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1024 + Cache Hamiltonian: 0.216270 seconds (75.17 k allocations: 93.939 MiB) + Iter: 1 SS: 10 E: -11.53111487 -11.45094751 -11.40724117 -11.38212125 -11.37936200 -11.37088566 -11.37084153 -11.37080333 -11.36060313 -11.35689694 R: 1.1e-05 1.4e-05 1.6e-04 1.7e-05 2.2e-05 2.8e-05 1.5e-05 2.6e-05 2.1e-05 1.3e-04 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111487* -11.45094751* -11.40724126 -11.38212125* -11.37936200 -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689701 R: 2.0e-06* 2.6e-06* 7.1e-05 3.6e-06* 1.8e-05 8.8e-06* 3.8e-06* 8.5e-06* 6.0e-06* 7.1e-05 LinDep: 3.1e-15* + Iter: 3 SS: 30 E: -11.53111487* -11.45094751* -11.40724128 -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689704 R: 4.2e-07* 6.3e-07* 3.7e-05 1.2e-06* 9.4e-06* 4.1e-06* 1.9e-06* 3.8e-06* 3.1e-06* 5.4e-05 LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111487* -11.45094751* -11.40724129 -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689706 R: 1.1e-07* 2.2e-07* 2.3e-05 5.4e-07* 3.0e-06* 2.3e-06* 1.0e-06* 2.0e-06* 2.0e-06* 5.5e-05 LinDep: 3.1e-15* + Iter: 5 SS: 50 E: -11.53111487* -11.45094751* -11.40724129 -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689708 R: 3.4e-08* 8.4e-08* 1.1e-05 2.8e-07* 1.3e-06* 1.1e-06* 6.1e-07* 9.2e-07* 1.2e-06* 4.4e-05 LinDep: 6.7e-16* + Iter: 6 SS: 60 E: -11.53111487* -11.45094751* -11.40724129* -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689709 R: 1.1e-08* 3.3e-08* 5.0e-06* 1.5e-07* 9.0e-07* 5.5e-07* 4.3e-07* 3.6e-07* 6.0e-07* 2.9e-05 LinDep: 4.4e-15* + Iter: 7 SS: 70 E: -11.53111487* -11.45094751* -11.40724129* -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689709 R: 3.7e-09* 1.3e-08* 2.6e-06* 7.5e-08* 5.0e-07* 3.6e-07* 2.8e-07* 2.1e-07* 3.8e-07* 2.6e-05 LinDep: 3.3e-15* + Iter: 8 SS: 80 E: -11.53111487* -11.45094751* -11.40724129* -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689710 R: 1.5e-09* 5.4e-09* 1.3e-06* 3.9e-08* 2.8e-07* 2.4e-07* 1.5e-07* 1.5e-07* 2.9e-07* 2.0e-05 LinDep: 0.0e+00* + Iter: 9 SS: 90 E: -11.53111487* -11.45094751* -11.40724129* -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689710 R: 5.7e-10* 2.0e-09* 5.2e-07* 1.7e-08* 2.4e-07* 1.5e-07* 7.7e-08* 7.3e-08* 2.3e-07* 1.9e-05 LinDep: 2.0e-15* + Iter: 10 SS: 100 E: -11.53111487* -11.45094751* -11.40724129* -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689710 R: 1.7e-10* 6.7e-10* 2.6e-07* 7.8e-09* 1.8e-07* 7.8e-08* 3.9e-08* 4.1e-08* 2.2e-07* 2.0e-05 LinDep: 9.1e-15* + Iter: 11 SS: 110 E: -11.53111487* -11.45094751* -11.40724129* -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689711 R: 5.5e-11* 2.1e-10* 1.1e-07* 4.5e-09* 8.6e-08* 4.4e-08* 2.4e-08* 2.2e-08* 1.5e-07* 1.6e-05 LinDep: 8.2e-15* + Iter: 12 SS: 120 E: -11.53111487* -11.45094751* -11.40724129* -11.38212125* -11.37936200* -11.37088566* -11.37084153* -11.37080333* -11.36060313* -11.35689711* R: 2.2e-11* 7.1e-11* 3.8e-08* 1.6e-09* 3.3e-08* 3.1e-08* 2.0e-08* 1.4e-08* 7.0e-08* 7.4e-06* LinDep: 6.2e-15* + Diagonalization time: 0.716143 seconds + Compute : 0.009756 seconds (43.13 k allocations: 11.450 MiB) + Root Energy S2 + 1 -11.53111487 0.00000143 + 2 -11.45094751 2.00000022 + 3 -11.40724129 2.00000004 + 4 -11.38212125 2.00000020 + 5 -11.37936200 0.00001628 + 6 -11.37088566 0.25060594 + 7 -11.37084153 2.00051390 + 8 -11.37080333 5.74990748 + 9 -11.36060313 2.00000024 + 10 -11.35689711 2.00000048 + ==================================================================| + E(Reference): -11.53111485 -11.45094751 -11.40665595 -11.38212124 -11.37936114 -11.37088511 -11.37084066 -11.37080275 -11.36060308 -11.35669396 + E(PT2): -11.53111597 -11.45094918 -11.40716036 -11.38212418 -11.37936554 -11.37088898 -11.37084536 -11.37080673 -11.36060626 -11.35704221 + E(BST): -11.53111487 -11.45094751 -11.40724129 -11.38212125 -11.37936200 -11.37088566 -11.37084153 -11.37080333 -11.36060313 -11.35689711 + + + + + =================================================================== + BST Iteration: 10 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1024 → 1008 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229656 seconds (246.05 k allocations: 116.608 MiB) + Compute : 0.010067 seconds (43.73 k allocations: 11.480 MiB) + Root Energy S2 + 1 -11.53111486 0.00000143 + 2 -11.45094751 2.00000022 + 3 -11.40724123 2.00000003 + 4 -11.38212125 2.00000020 + 5 -11.37936174 0.00001628 + 6 -11.37088566 0.25060594 + 7 -11.37084153 2.00051392 + 8 -11.37080333 5.74990749 + 9 -11.36060313 2.00000024 + 10 -11.35689708 2.00000048 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.345497 seconds (663.79 k allocations: 1.276 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13335 → 13291 + Iter: 2 13291 → 13247 + Iter: 3 13247 → 13247 + Compute Compressed FOIS: 1.377581 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.377581 seconds + + Compute PT1 wavefunction. Reference space dim: 1008 + + |...................................BST-PT2............................................ + Length of input FOIS: 13247 + Compute : 0.841975 seconds 6.51e-01 Gb + Compute : 0.004271 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000111 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00048336 + State 4: E(PT2) corr: -0.00000294 + State 5: E(PT2) corr: -0.00000442 + State 6: E(PT2) corr: -0.00000368 + State 7: E(PT2) corr: -0.00000461 + State 8: E(PT2) corr: -0.00000381 + State 9: E(PT2) corr: -0.00000321 + State 10: E(PT2) corr: -0.00033099 + Root E(0) E(2) + 1 -11.53111486 -11.53111597 + 2 -11.45094751 -11.45094918 + 3 -11.40724123 -11.40772459 + 4 -11.38212125 -11.38212419 + 5 -11.37936174 -11.37936617 + 6 -11.37088566 -11.37088934 + 7 -11.37084153 -11.37084614 + 8 -11.37080333 -11.37080714 + 9 -11.36060313 -11.36060634 + 10 -11.35689708 -11.35722807 + ......................................................................................| + Total time spent building PT1: 1.116305 seconds + FOIS compressed from: 13247 → 13155 (thresh_foi = 1.0e-05) + + Variational space increased from: 1008 → 1024 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015569 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1024 + Cache Hamiltonian: 0.177740 seconds (72.02 k allocations: 39.826 MiB) + Iter: 1 SS: 10 E: -11.53111488* -11.45094752 -11.40775785 -11.38212126 -11.37936261 -11.37088606 -11.37084234 -11.37080378 -11.36060319 -11.35708477 R: 9.5e-06* 1.2e-05 1.5e-04 1.4e-05 2.0e-05 2.2e-05 1.3e-05 2.0e-05 1.7e-05 9.7e-05 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111488* -11.45094752* -11.40775793 -11.38212126* -11.37936261 -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708481 R: 2.0e-06* 2.2e-06* 6.1e-05 3.1e-06* 1.9e-05 5.1e-06* 3.0e-06* 4.9e-06* 4.9e-06* 5.2e-05 LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111488* -11.45094752* -11.40775794 -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708483 R: 4.3e-07* 5.5e-07* 3.0e-05 1.1e-06* 8.3e-06* 2.3e-06* 1.6e-06* 2.1e-06* 2.5e-06* 4.1e-05 LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111488* -11.45094752* -11.40775795 -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708484 R: 1.1e-07* 1.9e-07* 2.0e-05 5.5e-07* 2.6e-06* 1.2e-06* 9.9e-07* 1.1e-06* 1.8e-06* 4.6e-05 LinDep: 2.1e-15* + Iter: 5 SS: 50 E: -11.53111488* -11.45094752* -11.40775795* -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708485 R: 3.3e-08* 7.5e-08* 9.6e-06* 3.0e-07* 1.3e-06* 6.7e-07* 6.4e-07* 5.5e-07* 1.1e-06* 3.7e-05 LinDep: 3.6e-15* + Iter: 6 SS: 60 E: -11.53111488* -11.45094752* -11.40775795* -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708486 R: 1.0e-08* 2.7e-08* 4.7e-06* 1.8e-07* 8.9e-07* 3.8e-07* 4.3e-07* 2.3e-07* 5.7e-07* 2.3e-05 LinDep: 4.4e-16* + Iter: 7 SS: 70 E: -11.53111488* -11.45094752* -11.40775795* -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708486 R: 3.6e-09* 1.0e-08* 2.4e-06* 8.7e-08* 4.6e-07* 2.4e-07* 2.3e-07* 1.1e-07* 3.3e-07* 1.9e-05 LinDep: 5.1e-15* + Iter: 8 SS: 80 E: -11.53111488* -11.45094752* -11.40775795* -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708486 R: 1.4e-09* 4.2e-09* 1.2e-06* 4.3e-08* 2.9e-07* 1.7e-07* 1.1e-07* 6.9e-08* 2.5e-07* 1.6e-05 LinDep: 8.0e-15* + Iter: 9 SS: 90 E: -11.53111488* -11.45094752* -11.40775795* -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708486 R: 5.5e-10* 1.7e-09* 5.0e-07* 1.9e-08* 2.5e-07* 1.2e-07* 5.6e-08* 5.1e-08* 2.5e-07* 1.8e-05 LinDep: 2.4e-15* + Iter: 10 SS: 100 E: -11.53111488* -11.45094752* -11.40775795* -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708487 R: 1.7e-10* 6.5e-10* 2.2e-07* 8.5e-09* 1.7e-07* 5.6e-08* 3.0e-08* 3.1e-08* 2.1e-07* 1.8e-05 LinDep: 1.8e-15* + Iter: 11 SS: 110 E: -11.53111488* -11.45094752* -11.40775795* -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708487 R: 5.8e-11* 1.9e-10* 1.0e-07* 4.5e-09* 7.6e-08* 3.3e-08* 2.1e-08* 1.7e-08* 1.1e-07* 1.0e-05 LinDep: 2.9e-15* + Iter: 12 SS: 120 E: -11.53111488* -11.45094752* -11.40775795* -11.38212126* -11.37936261* -11.37088607* -11.37084234* -11.37080378* -11.36060319* -11.35708487* R: 2.4e-11* 6.1e-11* 3.4e-08* 1.7e-09* 2.9e-08* 2.8e-08* 2.4e-08* 1.2e-08* 5.3e-08* 5.0e-06* LinDep: 6.0e-15* + Diagonalization time: 0.591886 seconds + Compute : 0.010226 seconds (43.98 k allocations: 11.487 MiB) + Root Energy S2 + 1 -11.53111488 0.00000143 + 2 -11.45094752 2.00000022 + 3 -11.40775795 2.00000004 + 4 -11.38212126 2.00000020 + 5 -11.37936261 0.00001642 + 6 -11.37088607 0.23998474 + 7 -11.37084234 2.00050167 + 8 -11.37080378 5.76051693 + 9 -11.36060319 2.00000024 + 10 -11.35708487 2.00000046 + ==================================================================| + E(Reference): -11.53111486 -11.45094751 -11.40724123 -11.38212125 -11.37936174 -11.37088566 -11.37084153 -11.37080333 -11.36060313 -11.35689708 + E(PT2): -11.53111597 -11.45094918 -11.40772459 -11.38212419 -11.37936617 -11.37088934 -11.37084614 -11.37080714 -11.36060634 -11.35722807 + E(BST): -11.53111488 -11.45094752 -11.40775795 -11.38212126 -11.37936261 -11.37088607 -11.37084234 -11.37080378 -11.36060319 -11.35708487 + + + + + =================================================================== + BST Iteration: 11 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1024 → 1008 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.230994 seconds (242.40 k allocations: 62.857 MiB) + Compute : 0.010432 seconds (43.75 k allocations: 11.485 MiB) + Root Energy S2 + 1 -11.53111487 0.00000143 + 2 -11.45094752 2.00000022 + 3 -11.40775789 2.00000004 + 4 -11.38212126 2.00000020 + 5 -11.37936235 0.00001642 + 6 -11.37088607 0.23998474 + 7 -11.37084234 2.00050169 + 8 -11.37080378 5.76051693 + 9 -11.36060319 2.00000024 + 10 -11.35708484 2.00000046 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.397652 seconds (663.23 k allocations: 1.276 GiB, 11.28% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13335 → 13279 + Iter: 2 13279 → 13235 + Iter: 3 13235 → 13235 + Compute Compressed FOIS: 1.424192 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.424192 seconds + + Compute PT1 wavefunction. Reference space dim: 1008 + + |...................................BST-PT2............................................ + Length of input FOIS: 13235 + Compute : 0.623121 seconds 6.52e-01 Gb + Compute : 0.004190 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000110 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00046355 + State 4: E(PT2) corr: -0.00000295 + State 5: E(PT2) corr: -0.00000443 + State 6: E(PT2) corr: -0.00000363 + State 7: E(PT2) corr: -0.00000456 + State 8: E(PT2) corr: -0.00000375 + State 9: E(PT2) corr: -0.00000323 + State 10: E(PT2) corr: -0.00032059 + Root E(0) E(2) + 1 -11.53111487 -11.53111597 + 2 -11.45094752 -11.45094919 + 3 -11.40775789 -11.40822143 + 4 -11.38212126 -11.38212420 + 5 -11.37936235 -11.37936679 + 6 -11.37088607 -11.37088970 + 7 -11.37084234 -11.37084690 + 8 -11.37080378 -11.37080753 + 9 -11.36060319 -11.36060642 + 10 -11.35708484 -11.35740543 + ......................................................................................| + Total time spent building PT1: 0.863066 seconds + FOIS compressed from: 13235 → 13143 (thresh_foi = 1.0e-05) + + Variational space increased from: 1008 → 1024 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016298 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1024 + Cache Hamiltonian: 0.186297 seconds (79.67 k allocations: 94.133 MiB) + Iter: 1 SS: 10 E: -11.53111488* -11.45094752 -11.40821337 -11.38212127 -11.37936323 -11.37088643 -11.37084311 -11.37080419 -11.36060327 -11.35726398 R: 8.2e-06* 1.1e-05 1.3e-04 1.3e-05 1.9e-05 1.9e-05 1.1e-05 1.7e-05 1.5e-05 7.2e-05 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111488* -11.45094752* -11.40821343 -11.38212127* -11.37936323 -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726400 R: 1.8e-06* 2.0e-06* 5.8e-05 2.7e-06* 1.9e-05 3.7e-06* 2.5e-06* 3.4e-06* 4.0e-06* 4.1e-05 LinDep: 3.0e-15* + Iter: 3 SS: 30 E: -11.53111488* -11.45094752* -11.40821345 -11.38212127* -11.37936323* -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726401 R: 3.7e-07* 4.9e-07* 3.1e-05 1.0e-06* 7.3e-06* 1.5e-06* 1.4e-06* 1.3e-06* 2.2e-06* 3.5e-05 LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111488* -11.45094752* -11.40821345 -11.38212127* -11.37936323* -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726402 R: 9.6e-08* 1.7e-07* 2.0e-05 5.8e-07* 2.4e-06* 8.3e-07* 1.0e-06* 6.8e-07* 1.5e-06* 4.1e-05 LinDep: 3.6e-15* + Iter: 5 SS: 50 E: -11.53111488* -11.45094752* -11.40821345* -11.38212127* -11.37936323* -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726403 R: 2.9e-08* 6.8e-08* 8.7e-06* 3.1e-07* 1.3e-06* 5.1e-07* 6.4e-07* 3.7e-07* 9.2e-07* 3.2e-05 LinDep: 7.1e-15* + Iter: 6 SS: 60 E: -11.53111488* -11.45094752* -11.40821345* -11.38212127* -11.37936323* -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726403 R: 9.3e-09* 2.4e-08* 4.1e-06* 1.7e-07* 8.6e-07* 3.2e-07* 3.8e-07* 1.8e-07* 4.8e-07* 1.8e-05 LinDep: 2.2e-16* + Iter: 7 SS: 70 E: -11.53111488* -11.45094752* -11.40821345* -11.38212127* -11.37936323* -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726403 R: 3.0e-09* 8.9e-09* 2.1e-06* 8.5e-08* 4.4e-07* 2.0e-07* 1.8e-07* 8.6e-08* 2.8e-07* 1.4e-05 LinDep: 6.2e-15* + Iter: 8 SS: 80 E: -11.53111488* -11.45094752* -11.40821345* -11.38212127* -11.37936323* -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726403 R: 1.2e-09* 3.7e-09* 1.1e-06* 4.1e-08* 2.9e-07* 1.4e-07* 8.3e-08* 5.0e-08* 2.4e-07* 1.4e-05 LinDep: 6.2e-15* + Iter: 9 SS: 90 E: -11.53111488* -11.45094752* -11.40821345* -11.38212127* -11.37936323* -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726404 R: 4.7e-10* 1.5e-09* 4.5e-07* 1.8e-08* 2.6e-07* 9.6e-08* 4.8e-08* 4.5e-08* 2.5e-07* 1.7e-05 LinDep: 1.1e-14* + Iter: 10 SS: 100 E: -11.53111488* -11.45094752* -11.40821345* -11.38212127* -11.37936323* -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726404 R: 1.5e-10* 5.9e-10* 1.9e-07* 8.4e-09* 1.6e-07* 4.4e-08* 3.4e-08* 3.5e-08* 1.9e-07* 1.4e-05 LinDep: 1.6e-14* + Iter: 11 SS: 110 E: -11.53111488* -11.45094752* -11.40821345* -11.38212127* -11.37936323* -11.37088643* -11.37084311* -11.37080419* -11.36060327* -11.35726404* R: 4.8e-11* 1.7e-10* 9.3e-08* 4.4e-09* 6.9e-08* 2.8e-08* 3.6e-08* 3.5e-08* 8.3e-08* 6.7e-06* LinDep: 1.6e-14* + Diagonalization time: 0.538901 seconds + Compute : 0.010051 seconds (43.68 k allocations: 11.476 MiB) + Root Energy S2 + 1 -11.53111488 0.00000144 + 2 -11.45094752 2.00000023 + 3 -11.40821345 2.00000004 + 4 -11.38212127 2.00000020 + 5 -11.37936323 0.00001649 + 6 -11.37088643 0.22976858 + 7 -11.37084311 2.00049131 + 8 -11.37080419 5.77072051 + 9 -11.36060327 2.00000024 + 10 -11.35726404 2.00000045 + ==================================================================| + E(Reference): -11.53111487 -11.45094752 -11.40775789 -11.38212126 -11.37936235 -11.37088607 -11.37084234 -11.37080378 -11.36060319 -11.35708484 + E(PT2): -11.53111597 -11.45094919 -11.40822143 -11.38212420 -11.37936679 -11.37088970 -11.37084690 -11.37080753 -11.36060642 -11.35740543 + E(BST): -11.53111488 -11.45094752 -11.40821345 -11.38212127 -11.37936323 -11.37088643 -11.37084311 -11.37080419 -11.36060327 -11.35726404 + + + + + =================================================================== + BST Iteration: 12 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1024 → 1008 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228663 seconds (251.04 k allocations: 116.842 MiB) + Compute : 0.010925 seconds (44.27 k allocations: 11.508 MiB) + Root Energy S2 + 1 -11.53111487 0.00000144 + 2 -11.45094752 2.00000023 + 3 -11.40821339 2.00000004 + 4 -11.38212127 2.00000020 + 5 -11.37936297 0.00001649 + 6 -11.37088643 0.22976858 + 7 -11.37084311 2.00049133 + 8 -11.37080419 5.77072050 + 9 -11.36060326 2.00000024 + 10 -11.35726401 2.00000045 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.385573 seconds (664.22 k allocations: 1.276 GiB, 10.56% gc time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13431 → 13357 + Iter: 2 13357 → 13313 + Iter: 3 13313 → 13313 + Compute Compressed FOIS: 1.409171 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.409171 seconds + + Compute PT1 wavefunction. Reference space dim: 1008 + + |...................................BST-PT2............................................ + Length of input FOIS: 13313 + Compute : 0.721828 seconds 6.55e-01 Gb + Compute : 0.004220 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000110 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00044647 + State 4: E(PT2) corr: -0.00000295 + State 5: E(PT2) corr: -0.00000445 + State 6: E(PT2) corr: -0.00000361 + State 7: E(PT2) corr: -0.00000452 + State 8: E(PT2) corr: -0.00000372 + State 9: E(PT2) corr: -0.00000325 + State 10: E(PT2) corr: -0.00031377 + Root E(0) E(2) + 1 -11.53111487 -11.53111597 + 2 -11.45094752 -11.45094919 + 3 -11.40821339 -11.40865986 + 4 -11.38212127 -11.38212421 + 5 -11.37936297 -11.37936741 + 6 -11.37088643 -11.37089004 + 7 -11.37084311 -11.37084764 + 8 -11.37080419 -11.37080791 + 9 -11.36060326 -11.36060652 + 10 -11.35726401 -11.35757778 + ......................................................................................| + Total time spent building PT1: 0.983229 seconds + FOIS compressed from: 13313 → 13201 (thresh_foi = 1.0e-05) + + Variational space increased from: 1008 → 1008 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015692 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1008 + Cache Hamiltonian: 0.218721 seconds (81.72 k allocations: 92.732 MiB) + Iter: 1 SS: 10 E: -11.53111488 -11.45094753 -11.40861926 -11.38212128 -11.37936358 -11.37088678 -11.37084387 -11.37080458 -11.36060335 -11.35743805 R: 1.0e-05 1.0e-05 1.2e-04 1.3e-05 4.7e-05 1.7e-05 1.1e-05 1.5e-05 1.5e-05 6.0e-05 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111488* -11.45094753* -11.40861932 -11.38212128* -11.37936359 -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743807 R: 1.5e-06* 1.8e-06* 6.2e-05 3.7e-06* 1.7e-05 3.0e-06* 3.3e-06* 2.7e-06* 3.7e-06* 3.5e-05 LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111488* -11.45094753* -11.40861934 -11.38212128* -11.37936359 -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743807 R: 3.3e-07* 4.7e-07* 3.6e-05 1.6e-06* 1.2e-05 1.3e-06* 1.8e-06* 1.0e-06* 2.2e-06* 3.2e-05 LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111488* -11.45094753* -11.40861935 -11.38212128* -11.37936359* -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743808 R: 1.0e-07* 1.6e-07* 2.1e-05 7.4e-07* 7.0e-06* 8.5e-07* 1.1e-06* 5.4e-07* 1.3e-06* 3.8e-05 LinDep: 3.1e-15* + Iter: 5 SS: 50 E: -11.53111488* -11.45094753* -11.40861935* -11.38212128* -11.37936359* -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743809 R: 3.8e-08* 6.5e-08* 8.1e-06* 4.0e-07* 2.0e-06* 4.6e-07* 6.7e-07* 2.9e-07* 7.7e-07* 2.9e-05 LinDep: 7.8e-16* + Iter: 6 SS: 60 E: -11.53111488* -11.45094753* -11.40861935* -11.38212128* -11.37936359* -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743810 R: 1.3e-08* 2.4e-08* 3.7e-06* 2.4e-07* 9.8e-07* 2.8e-07* 3.9e-07* 1.4e-07* 4.0e-07* 1.5e-05 LinDep: 1.1e-16* + Iter: 7 SS: 70 E: -11.53111488* -11.45094753* -11.40861935* -11.38212128* -11.37936359* -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743810 R: 4.4e-09* 9.0e-09* 1.9e-06* 1.3e-07* 6.2e-07* 1.5e-07* 2.1e-07* 7.2e-08* 2.4e-07* 1.3e-05 LinDep: 6.7e-15* + Iter: 8 SS: 80 E: -11.53111488* -11.45094753* -11.40861935* -11.38212128* -11.37936359* -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743810 R: 1.5e-09* 3.7e-09* 1.0e-06* 5.3e-08* 3.9e-07* 8.8e-08* 9.5e-08* 4.5e-08* 2.4e-07* 1.4e-05 LinDep: 1.8e-15* + Iter: 9 SS: 90 E: -11.53111488* -11.45094753* -11.40861935* -11.38212128* -11.37936359* -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743810 R: 4.4e-10* 1.6e-09* 4.1e-07* 2.2e-08* 2.7e-07* 5.6e-08* 4.7e-08* 3.9e-08* 2.4e-07* 1.5e-05 LinDep: 2.2e-16* + Iter: 10 SS: 100 E: -11.53111488* -11.45094753* -11.40861935* -11.38212128* -11.37936359* -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743810 R: 1.1e-10* 5.8e-10* 1.8e-07* 8.0e-09* 2.1e-07* 3.8e-08* 2.7e-08* 3.3e-08* 1.8e-07* 1.3e-05 LinDep: 2.4e-15* + Iter: 11 SS: 110 E: -11.53111488* -11.45094753* -11.40861935* -11.38212128* -11.37936359* -11.37088678* -11.37084387* -11.37080458* -11.36060335* -11.35743810* R: 3.3e-11* 1.6e-10* 6.7e-08* 3.1e-09* 1.2e-07* 2.8e-08* 1.9e-08* 2.8e-08* 8.6e-08* 6.1e-06* LinDep: 1.1e-16* + Diagonalization time: 0.760266 seconds + Compute : 0.010928 seconds (43.85 k allocations: 11.225 MiB) + Root Energy S2 + 1 -11.53111488 0.00000144 + 2 -11.45094753 2.00000023 + 3 -11.40861935 2.00000003 + 4 -11.38212128 2.00000020 + 5 -11.37936359 0.00001654 + 6 -11.37088678 0.21951911 + 7 -11.37084387 2.00048038 + 8 -11.37080458 5.78095881 + 9 -11.36060335 2.00000023 + 10 -11.35743810 2.00000043 + ==================================================================| + E(Reference): -11.53111487 -11.45094752 -11.40821339 -11.38212127 -11.37936297 -11.37088643 -11.37084311 -11.37080419 -11.36060326 -11.35726401 + E(PT2): -11.53111597 -11.45094919 -11.40865986 -11.38212421 -11.37936741 -11.37089004 -11.37084764 -11.37080791 -11.36060652 -11.35757778 + E(BST): -11.53111488 -11.45094753 -11.40861935 -11.38212128 -11.37936359 -11.37088678 -11.37084387 -11.37080458 -11.36060335 -11.35743810 + + + + + =================================================================== + BST Iteration: 13 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1008 → 1000 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226916 seconds (252.14 k allocations: 116.907 MiB) + Compute : 0.011323 seconds (44.98 k allocations: 11.448 MiB) + Root Energy S2 + 1 -11.53111488 0.00000144 + 2 -11.45094753 2.00000023 + 3 -11.40861934 2.00000003 + 4 -11.38212127 2.00000020 + 5 -11.37936358 0.00001643 + 6 -11.37088678 0.21951893 + 7 -11.37084387 2.00048038 + 8 -11.37080457 5.78095895 + 9 -11.36060324 2.00000023 + 10 -11.35743805 2.00000043 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.260134 seconds (666.81 k allocations: 1.273 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13431 → 13357 + Iter: 2 13357 → 13313 + Iter: 3 13313 → 13313 + Compute Compressed FOIS: 1.286836 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.286836 seconds + + Compute PT1 wavefunction. Reference space dim: 1000 + + |...................................BST-PT2............................................ + Length of input FOIS: 13313 + Compute : 1.001184 seconds 6.53e-01 Gb + Compute : 0.004238 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000109 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00043331 + State 4: E(PT2) corr: -0.00000296 + State 5: E(PT2) corr: -0.00000446 + State 6: E(PT2) corr: -0.00000363 + State 7: E(PT2) corr: -0.00000452 + State 8: E(PT2) corr: -0.00000371 + State 9: E(PT2) corr: -0.00000338 + State 10: E(PT2) corr: -0.00030805 + Root E(0) E(2) + 1 -11.53111488 -11.53111597 + 2 -11.45094753 -11.45094919 + 3 -11.40861934 -11.40905265 + 4 -11.38212127 -11.38212423 + 5 -11.37936358 -11.37936804 + 6 -11.37088678 -11.37089041 + 7 -11.37084387 -11.37084839 + 8 -11.37080457 -11.37080828 + 9 -11.36060324 -11.36060662 + 10 -11.35743805 -11.35774610 + ......................................................................................| + Total time spent building PT1: 1.294842 seconds + FOIS compressed from: 13313 → 13201 (thresh_foi = 1.0e-05) + + Variational space increased from: 1000 → 1008 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.017271 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1008 + Cache Hamiltonian: 0.183977 seconds (85.94 k allocations: 92.932 MiB) + Iter: 1 SS: 10 E: -11.53111488* -11.45094753* -11.40898935 -11.38212130 -11.37936420 -11.37088714 -11.37084462 -11.37080496 -11.36060344 -11.35760805 R: 6.3e-06* 9.6e-06* 1.0e-04 1.2e-05 1.8e-05 1.6e-05 1.1e-05 1.5e-05 1.4e-05 4.3e-05 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111488* -11.45094753* -11.40898940 -11.38212130* -11.37936421 -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760806 R: 1.4e-06* 1.8e-06* 7.1e-05 2.4e-06* 1.9e-05 4.9e-06* 6.9e-06* 5.4e-06* 3.5e-06* 3.1e-05 LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111488* -11.45094753* -11.40898943 -11.38212130* -11.37936421* -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760807 R: 2.8e-07* 4.5e-07* 3.9e-05 1.0e-06* 6.1e-06* 2.3e-06* 3.5e-06* 2.6e-06* 2.0e-06* 3.1e-05 LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111488* -11.45094753* -11.40898943 -11.38212130* -11.37936421* -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760807 R: 7.5e-08* 1.5e-07* 1.9e-05 5.4e-07* 2.2e-06* 8.2e-07* 1.3e-06* 8.4e-07* 1.1e-06* 3.6e-05 LinDep: 2.9e-15* + Iter: 5 SS: 50 E: -11.53111488* -11.45094753* -11.40898943* -11.38212130* -11.37936421* -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760808 R: 2.3e-08* 5.4e-08* 6.7e-06* 2.4e-07* 1.3e-06* 4.7e-07* 5.8e-07* 3.5e-07* 5.7e-07* 2.3e-05 LinDep: 1.6e-15* + Iter: 6 SS: 60 E: -11.53111488* -11.45094753* -11.40898943* -11.38212130* -11.37936421* -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760808 R: 7.1e-09* 1.9e-08* 3.1e-06* 1.2e-07* 8.0e-07* 3.0e-07* 2.5e-07* 1.5e-07* 2.9e-07* 1.2e-05 LinDep: 5.8e-15* + Iter: 7 SS: 70 E: -11.53111488* -11.45094753* -11.40898943* -11.38212130* -11.37936421* -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760808 R: 2.2e-09* 6.9e-09* 1.6e-06* 6.1e-08* 4.3e-07* 2.0e-07* 1.3e-07* 8.7e-08* 2.2e-07* 1.1e-05 LinDep: 1.2e-14* + Iter: 8 SS: 80 E: -11.53111488* -11.45094753* -11.40898943* -11.38212130* -11.37936421* -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760809 R: 7.6e-10* 2.8e-09* 9.0e-07* 3.1e-08* 3.2e-07* 1.4e-07* 7.4e-08* 7.6e-08* 2.4e-07* 1.3e-05 LinDep: 8.7e-15* + Iter: 9 SS: 90 E: -11.53111488* -11.45094753* -11.40898943* -11.38212130* -11.37936421* -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760809 R: 3.1e-10* 1.2e-09* 4.1e-07* 1.5e-08* 2.4e-07* 8.7e-08* 4.1e-08* 5.3e-08* 2.4e-07* 1.4e-05 LinDep: 9.3e-15* + Iter: 10 SS: 100 E: -11.53111488* -11.45094753* -11.40898943* -11.38212130* -11.37936421* -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760809 R: 1.1e-10* 4.9e-10* 2.2e-07* 8.4e-09* 1.4e-07* 4.6e-08* 2.1e-08* 2.8e-08* 1.7e-07* 1.1e-05 LinDep: 1.1e-14* + Iter: 11 SS: 110 E: -11.53111488* -11.45094753* -11.40898943* -11.38212130* -11.37936421* -11.37088714* -11.37084462* -11.37080497* -11.36060344* -11.35760809* R: 3.6e-11* 1.6e-10* 8.9e-08* 3.9e-09* 5.9e-08* 2.3e-08* 1.0e-08* 1.6e-08* 6.9e-08* 4.4e-06* LinDep: 1.2e-14* + Diagonalization time: 0.530213 seconds + Compute : 0.009923 seconds (44.64 k allocations: 11.261 MiB) + Root Energy S2 + 1 -11.53111488 0.00000144 + 2 -11.45094753 2.00000023 + 3 -11.40898943 2.00000003 + 4 -11.38212130 2.00000019 + 5 -11.37936421 0.00001651 + 6 -11.37088714 0.20899588 + 7 -11.37084462 2.00046782 + 8 -11.37080497 5.79147091 + 9 -11.36060344 2.00000023 + 10 -11.35760809 2.00000042 + ==================================================================| + E(Reference): -11.53111488 -11.45094753 -11.40861934 -11.38212127 -11.37936358 -11.37088678 -11.37084387 -11.37080457 -11.36060324 -11.35743805 + E(PT2): -11.53111597 -11.45094919 -11.40905265 -11.38212423 -11.37936804 -11.37089041 -11.37084839 -11.37080828 -11.36060662 -11.35774610 + E(BST): -11.53111488 -11.45094753 -11.40898943 -11.38212130 -11.37936421 -11.37088714 -11.37084462 -11.37080497 -11.36060344 -11.35760809 + + + + + =================================================================== + BST Iteration: 14 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1008 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.240749 seconds (256.46 k allocations: 115.283 MiB) + Compute : 0.011914 seconds (44.79 k allocations: 11.190 MiB) + Root Energy S2 + 1 -11.53111488 0.00000144 + 2 -11.45094752 2.00000023 + 3 -11.40898943 2.00000003 + 4 -11.38212128 2.00000020 + 5 -11.37936420 0.00001642 + 6 -11.37088713 0.20899555 + 7 -11.37084462 2.00046782 + 8 -11.37080496 5.79147073 + 9 -11.36060329 2.00000023 + 10 -11.35760774 2.00000041 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.268125 seconds (666.54 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13431 → 13357 + Iter: 2 13357 → 13313 + Iter: 3 13313 → 13313 + Compute Compressed FOIS: 1.295685 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.295685 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13313 + Compute : 0.880509 seconds 6.45e-01 Gb + Compute : 0.004311 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000109 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00042381 + State 4: E(PT2) corr: -0.00000296 + State 5: E(PT2) corr: -0.00000448 + State 6: E(PT2) corr: -0.00000361 + State 7: E(PT2) corr: -0.00000448 + State 8: E(PT2) corr: -0.00000368 + State 9: E(PT2) corr: -0.00000345 + State 10: E(PT2) corr: -0.00030415 + Root E(0) E(2) + 1 -11.53111488 -11.53111597 + 2 -11.45094752 -11.45094920 + 3 -11.40898943 -11.40941323 + 4 -11.38212128 -11.38212424 + 5 -11.37936420 -11.37936867 + 6 -11.37088713 -11.37089075 + 7 -11.37084462 -11.37084909 + 8 -11.37080496 -11.37080864 + 9 -11.36060329 -11.36060674 + 10 -11.35760774 -11.35791189 + ......................................................................................| + Total time spent building PT1: 1.142831 seconds + FOIS compressed from: 13313 → 13201 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1008 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015782 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1008 + Cache Hamiltonian: 0.186703 seconds (84.20 k allocations: 91.697 MiB) + Iter: 1 SS: 10 E: -11.53111489* -11.45094755 -11.40933538 -11.38212133 -11.37936483 -11.37088749 -11.37084535* -11.37080534 -11.36060358 -11.35777546 R: 6.0e-06* 7.7e-05 9.9e-05 1.1e-04 2.3e-05 3.7e-05 9.6e-06* 3.5e-05 1.1e-04 5.3e-05 LinDep: 2.0e-15* + Iter: 2 SS: 20 E: -11.53111489* -11.45094756* -11.40933544 -11.38212136 -11.37936483 -11.37088750* -11.37084535* -11.37080534* -11.36060361* -11.35777547 R: 1.3e-06* 6.1e-06* 7.8e-05 1.2e-05 1.6e-05 5.3e-06* 3.2e-06* 4.7e-06* 9.6e-06* 2.8e-05 LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111489* -11.45094756* -11.40933547 -11.38212136* -11.37936483 -11.37088750* -11.37084535* -11.37080534* -11.36060361* -11.35777548 R: 2.7e-07* 8.6e-07* 3.8e-05 1.8e-06* 1.0e-05 2.0e-06* 1.6e-06* 1.6e-06* 2.2e-06* 3.4e-05 LinDep: 5.3e-15* + Iter: 4 SS: 40 E: -11.53111489* -11.45094756* -11.40933547 -11.38212136* -11.37936483* -11.37088750* -11.37084535* -11.37080534* -11.36060361* -11.35777548 R: 7.2e-08* 1.9e-07* 1.7e-05 5.8e-07* 3.4e-06* 8.8e-07* 1.1e-06* 6.6e-07* 1.2e-06* 3.8e-05 LinDep: 5.1e-15* + Iter: 5 SS: 50 E: -11.53111489* -11.45094756* -11.40933547* -11.38212136* -11.37936483* -11.37088750* -11.37084535* -11.37080534* -11.36060361* -11.35777549 R: 2.3e-08* 7.2e-08* 5.7e-06* 2.3e-07* 1.7e-06* 5.8e-07* 6.7e-07* 4.0e-07* 6.8e-07* 2.6e-05 LinDep: 3.3e-15* + Iter: 6 SS: 60 E: -11.53111489* -11.45094756* -11.40933547* -11.38212136* -11.37936483* -11.37088750* -11.37084535* -11.37080534* -11.36060361* -11.35777550 R: 7.2e-09* 3.3e-08* 2.7e-06* 1.2e-07* 9.0e-07* 3.6e-07* 4.4e-07* 2.0e-07* 4.5e-07* 1.5e-05 LinDep: 6.7e-15* + Iter: 7 SS: 70 E: -11.53111489* -11.45094756* -11.40933547* -11.38212136* -11.37936483* -11.37088750* -11.37084535* -11.37080534* -11.36060361* -11.35777550 R: 2.3e-09* 1.6e-08* 1.4e-06* 6.5e-08* 5.1e-07* 2.2e-07* 3.9e-07* 1.0e-07* 4.9e-07* 1.7e-05 LinDep: 6.7e-15* + Iter: 8 SS: 80 E: -11.53111489* -11.45094756* -11.40933547* -11.38212136* -11.37936483* -11.37088750* -11.37084535* -11.37080534* -11.36060361* -11.35777550 R: 7.9e-10* 7.1e-09* 8.4e-07* 3.6e-08* 3.7e-07* 1.2e-07* 3.0e-07* 5.7e-08* 4.9e-07* 1.7e-05 LinDep: 8.4e-15* + Iter: 9 SS: 90 E: -11.53111489* -11.45094756* -11.40933547* -11.38212136* -11.37936483* -11.37088750* -11.37084535* -11.37080534* -11.36060361* -11.35777550 R: 3.2e-10* 2.6e-09* 4.0e-07* 1.9e-08* 2.7e-07* 7.2e-08* 1.8e-07* 3.8e-08* 3.6e-07* 1.3e-05 LinDep: 4.7e-15* + Iter: 10 SS: 100 E: -11.53111489* -11.45094756* -11.40933547* -11.38212136* -11.37936483* -11.37088750* -11.37084535* -11.37080534* -11.36060361* -11.35777550* R: 1.1e-10* 7.3e-10* 2.0e-07* 1.1e-08* 1.9e-07* 5.3e-08* 7.1e-08* 2.9e-08* 1.6e-07* 6.5e-06* LinDep: 3.8e-15* + Diagonalization time: 0.469000 seconds + Compute : 0.010413 seconds (45.06 k allocations: 11.284 MiB) + Root Energy S2 + 1 -11.53111489 0.00000144 + 2 -11.45094756 2.00000023 + 3 -11.40933547 2.00000003 + 4 -11.38212136 2.00000019 + 5 -11.37936483 0.00001645 + 6 -11.37088750 0.19971970 + 7 -11.37084535 2.00045690 + 8 -11.37080534 5.80073608 + 9 -11.36060361 2.00000023 + 10 -11.35777550 2.00000041 + ==================================================================| + E(Reference): -11.53111488 -11.45094752 -11.40898943 -11.38212128 -11.37936420 -11.37088713 -11.37084462 -11.37080496 -11.36060329 -11.35760774 + E(PT2): -11.53111597 -11.45094920 -11.40941323 -11.38212424 -11.37936867 -11.37089075 -11.37084909 -11.37080864 -11.36060674 -11.35791189 + E(BST): -11.53111489 -11.45094756 -11.40933547 -11.38212136 -11.37936483 -11.37088750 -11.37084535 -11.37080534 -11.36060361 -11.35777550 + + + + + =================================================================== + BST Iteration: 15 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1008 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228979 seconds (256.06 k allocations: 114.860 MiB) + Compute : 0.009950 seconds (45.58 k allocations: 11.228 MiB) + Root Energy S2 + 1 -11.53111488 0.00000144 + 2 -11.45094753 2.00000023 + 3 -11.40933546 2.00000003 + 4 -11.38212129 2.00000019 + 5 -11.37936482 0.00001634 + 6 -11.37088748 0.19971940 + 7 -11.37084534 2.00045690 + 8 -11.37080532 5.80073604 + 9 -11.36060340 2.00000023 + 10 -11.35777530 2.00000040 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.208123 seconds (666.43 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13431 → 13357 + Iter: 2 13357 → 13313 + Iter: 3 13313 → 13313 + Compute Compressed FOIS: 1.232362 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.232362 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13313 + Compute : 1.079541 seconds 6.45e-01 Gb + Compute : 0.004305 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000109 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00041701 + State 4: E(PT2) corr: -0.00000296 + State 5: E(PT2) corr: -0.00000449 + State 6: E(PT2) corr: -0.00000360 + State 7: E(PT2) corr: -0.00000444 + State 8: E(PT2) corr: -0.00000366 + State 9: E(PT2) corr: -0.00000348 + State 10: E(PT2) corr: -0.00030034 + Root E(0) E(2) + 1 -11.53111488 -11.53111597 + 2 -11.45094753 -11.45094920 + 3 -11.40933546 -11.40975248 + 4 -11.38212129 -11.38212425 + 5 -11.37936482 -11.37936931 + 6 -11.37088748 -11.37089108 + 7 -11.37084534 -11.37084978 + 8 -11.37080532 -11.37080898 + 9 -11.36060340 -11.36060687 + 10 -11.35777530 -11.35807564 + ......................................................................................| + Total time spent building PT1: 1.336517 seconds + FOIS compressed from: 13313 → 13201 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1008 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016336 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1008 + Cache Hamiltonian: 0.179501 seconds (90.49 k allocations: 93.125 MiB) + Iter: 1 SS: 10 E: -11.53111489* -11.45094758 -11.40966554 -11.38212140 -11.37936545 -11.37088784 -11.37084605* -11.37080569 -11.36060374 -11.35794082 R: 5.1e-06* 2.2e-05 9.3e-05 3.7e-05 1.8e-05 1.5e-05 8.3e-06* 1.4e-05 2.9e-05 5.2e-05 LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111489* -11.45094758* -11.40966561 -11.38212141* -11.37936546 -11.37088784* -11.37084605* -11.37080570* -11.36060374* -11.35794083 R: 1.1e-06* 2.2e-06* 8.0e-05 5.0e-06* 1.8e-05 3.1e-06* 2.8e-06* 2.4e-06* 3.6e-06* 2.5e-05 LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111489* -11.45094758* -11.40966563 -11.38212141* -11.37936546* -11.37088784* -11.37084605* -11.37080570* -11.36060374* -11.35794084 R: 2.2e-07* 4.3e-07* 3.2e-05 1.3e-06* 6.6e-06* 1.4e-06* 1.8e-06* 1.2e-06* 1.8e-06* 3.2e-05 LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111489* -11.45094758* -11.40966564 -11.38212141* -11.37936546* -11.37088784* -11.37084605* -11.37080570* -11.36060374* -11.35794084 R: 5.9e-08* 1.2e-07* 1.3e-05 4.0e-07* 2.9e-06* 6.7e-07* 1.0e-06* 5.7e-07* 1.0e-06* 3.2e-05 LinDep: 3.3e-15* + Iter: 5 SS: 50 E: -11.53111489* -11.45094758* -11.40966564* -11.38212141* -11.37936546* -11.37088784* -11.37084605* -11.37080570* -11.36060374* -11.35794085 R: 1.9e-08* 4.7e-08* 4.7e-06* 1.8e-07* 1.5e-06* 4.3e-07* 4.8e-07* 2.6e-07* 5.5e-07* 2.2e-05 LinDep: 6.0e-15* + Iter: 6 SS: 60 E: -11.53111489* -11.45094758* -11.40966564* -11.38212141* -11.37936546* -11.37088784* -11.37084605* -11.37080570* -11.36060374* -11.35794085 R: 5.9e-09* 1.7e-08* 2.2e-06* 9.3e-08* 8.1e-07* 3.0e-07* 3.1e-07* 1.3e-07* 3.4e-07* 1.3e-05 LinDep: 5.6e-16* + Iter: 7 SS: 70 E: -11.53111489* -11.45094758* -11.40966564* -11.38212141* -11.37936546* -11.37088784* -11.37084605* -11.37080570* -11.36060374* -11.35794085 R: 1.8e-09* 6.3e-09* 1.2e-06* 4.8e-08* 4.9e-07* 1.7e-07* 2.5e-07* 7.8e-08* 3.2e-07* 1.3e-05 LinDep: 1.8e-15* + Iter: 8 SS: 80 E: -11.53111489* -11.45094758* -11.40966564* -11.38212141* -11.37936546* -11.37088784* -11.37084605* -11.37080570* -11.36060374* -11.35794085 R: 6.3e-10* 2.9e-09* 7.3e-07* 3.3e-08* 3.7e-07* 1.0e-07* 2.0e-07* 5.8e-08* 3.3e-07* 1.2e-05 LinDep: 2.2e-15* + Iter: 9 SS: 90 E: -11.53111489* -11.45094758* -11.40966564* -11.38212141* -11.37936546* -11.37088784* -11.37084605* -11.37080570* -11.36060374* -11.35794086 R: 2.5e-10* 1.3e-09* 3.7e-07* 1.9e-08* 2.6e-07* 7.1e-08* 1.5e-07* 4.3e-08* 3.0e-07* 1.2e-05 LinDep: 6.9e-15* + Iter: 10 SS: 100 E: -11.53111489* -11.45094758* -11.40966564* -11.38212141* -11.37936546* -11.37088784* -11.37084605* -11.37080570* -11.36060374* -11.35794086* R: 8.2e-11* 4.4e-10* 1.7e-07* 7.6e-09* 1.7e-07* 4.7e-08* 7.0e-08* 2.6e-08* 1.7e-07* 7.9e-06* LinDep: 8.9e-15* + Diagonalization time: 0.462663 seconds + Compute : 0.010284 seconds (44.30 k allocations: 11.251 MiB) + Root Energy S2 + 1 -11.53111489 0.00000144 + 2 -11.45094758 2.00000023 + 3 -11.40966564 2.00000002 + 4 -11.38212141 2.00000019 + 5 -11.37936546 0.00001648 + 6 -11.37088784 0.19061058 + 7 -11.37084605 2.00044641 + 8 -11.37080570 5.80983506 + 9 -11.36060374 2.00000022 + 10 -11.35794086 2.00000040 + ==================================================================| + E(Reference): -11.53111488 -11.45094753 -11.40933546 -11.38212129 -11.37936482 -11.37088748 -11.37084534 -11.37080532 -11.36060340 -11.35777530 + E(PT2): -11.53111597 -11.45094920 -11.40975248 -11.38212425 -11.37936931 -11.37089108 -11.37084978 -11.37080898 -11.36060687 -11.35807564 + E(BST): -11.53111489 -11.45094758 -11.40966564 -11.38212141 -11.37936546 -11.37088784 -11.37084605 -11.37080570 -11.36060374 -11.35794086 + + + + + =================================================================== + BST Iteration: 16 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1008 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.230206 seconds (249.59 k allocations: 61.433 MiB) + Compute : 0.009848 seconds (44.15 k allocations: 9.140 MiB) + Root Energy S2 + 1 -11.53111489 0.00000144 + 2 -11.45094754 2.00000023 + 3 -11.40966563 2.00000002 + 4 -11.38212131 2.00000019 + 5 -11.37936545 0.00001636 + 6 -11.37088782 0.19061030 + 7 -11.37084605 2.00044641 + 8 -11.37080568 5.80983508 + 9 -11.36060351 2.00000022 + 10 -11.35794071 2.00000039 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.178341 seconds (664.34 k allocations: 1.223 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13431 → 13357 + Iter: 2 13357 → 13313 + Iter: 3 13313 → 13313 + Compute Compressed FOIS: 1.202788 seconds 1.34e+00 Gb + Total time spent building FOIS: 1.202788 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13313 + Compute : 0.853638 seconds 6.45e-01 Gb + Compute : 0.004302 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000167 + State 3: E(PT2) corr: -0.00041231 + State 4: E(PT2) corr: -0.00000296 + State 5: E(PT2) corr: -0.00000450 + State 6: E(PT2) corr: -0.00000359 + State 7: E(PT2) corr: -0.00000441 + State 8: E(PT2) corr: -0.00000364 + State 9: E(PT2) corr: -0.00000351 + State 10: E(PT2) corr: -0.00029665 + Root E(0) E(2) + 1 -11.53111489 -11.53111597 + 2 -11.45094754 -11.45094920 + 3 -11.40966563 -11.41007794 + 4 -11.38212131 -11.38212427 + 5 -11.37936545 -11.37936994 + 6 -11.37088782 -11.37089141 + 7 -11.37084605 -11.37085046 + 8 -11.37080568 -11.37080932 + 9 -11.36060351 -11.36060703 + 10 -11.35794071 -11.35823737 + ......................................................................................| + Total time spent building PT1: 1.108147 seconds + FOIS compressed from: 13313 → 13201 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015942 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.187460 seconds (71.36 k allocations: 43.481 MiB) + Iter: 1 SS: 10 E: -11.53111489* -11.45094754 -11.40998586 -11.38212133 -11.37936608 -11.37088816 -11.37084674* -11.37080603 -11.36060375 -11.35810410 R: 4.6e-06* 1.4e-05 8.7e-05 2.3e-05 1.7e-05 1.3e-05 7.5e-06* 1.2e-05 2.5e-05 4.1e-05 LinDep: 2.0e-15* + Iter: 2 SS: 20 E: -11.53111489* -11.45094754* -11.40998593 -11.38212133* -11.37936608 -11.37088816* -11.37084674* -11.37080603* -11.36060375* -11.35810411 R: 9.6e-07* 1.4e-06* 7.6e-05 2.9e-06* 1.8e-05 3.0e-06* 2.5e-06* 2.6e-06* 3.5e-06* 3.3e-05 LinDep: 2.7e-15* + Iter: 3 SS: 30 E: -11.53111489* -11.45094754* -11.40998595 -11.38212133* -11.37936608* -11.37088816* -11.37084674* -11.37080603* -11.36060375* -11.35810412 R: 1.9e-07* 3.4e-07* 2.5e-05 8.8e-07* 4.9e-06* 1.1e-06* 1.4e-06* 9.1e-07* 1.6e-06* 3.2e-05 LinDep: 3.8e-15* + Iter: 4 SS: 40 E: -11.53111489* -11.45094754* -11.40998595 -11.38212133* -11.37936608* -11.37088816* -11.37084674* -11.37080603* -11.36060375* -11.35810412 R: 5.3e-08* 1.1e-07* 1.1e-05 3.2e-07* 2.0e-06* 7.0e-07* 1.2e-06* 5.2e-07* 9.3e-07* 3.3e-05 LinDep: 3.6e-15* + Iter: 5 SS: 50 E: -11.53111489* -11.45094754* -11.40998595* -11.38212133* -11.37936608* -11.37088816* -11.37084674* -11.37080603* -11.36060375* -11.35810413 R: 1.7e-08* 4.8e-08* 4.0e-06* 1.9e-07* 1.3e-06* 4.6e-07* 7.8e-07* 2.7e-07* 5.1e-07* 2.3e-05 LinDep: 3.8e-15* + Iter: 6 SS: 60 E: -11.53111489* -11.45094754* -11.40998595* -11.38212133* -11.37936608* -11.37088816* -11.37084674* -11.37080603* -11.36060375* -11.35810413 R: 5.3e-09* 1.9e-08* 1.9e-06* 1.1e-07* 7.0e-07* 2.9e-07* 6.3e-07* 1.5e-07* 2.5e-07* 1.9e-05 LinDep: 8.9e-16* + Iter: 7 SS: 70 E: -11.53111489* -11.45094754* -11.40998595* -11.38212133* -11.37936608* -11.37088816* -11.37084674* -11.37080603* -11.36060375* -11.35810414 R: 1.7e-09* 8.9e-09* 1.0e-06* 6.1e-08* 3.8e-07* 1.7e-07* 4.1e-07* 9.4e-08* 1.5e-07* 1.5e-05 LinDep: 1.6e-15* + Iter: 8 SS: 80 E: -11.53111489* -11.45094754* -11.40998595* -11.38212133* -11.37936608* -11.37088816* -11.37084674* -11.37080603* -11.36060375* -11.35810414* R: 6.1e-10* 4.1e-09* 5.9e-07* 4.1e-08* 3.2e-07* 8.3e-08* 2.5e-07* 6.3e-08* 7.5e-08* 9.8e-06* LinDep: 3.3e-15* + Diagonalization time: 0.346600 seconds + Compute : 0.009889 seconds (44.55 k allocations: 11.015 MiB) + Root Energy S2 + 1 -11.53111489 0.00000144 + 2 -11.45094754 2.00000023 + 3 -11.40998595 2.00000002 + 4 -11.38212133 2.00000019 + 5 -11.37936608 0.00001654 + 6 -11.37088816 0.18182956 + 7 -11.37084674 2.00043654 + 8 -11.37080603 5.81860581 + 9 -11.36060375 2.00000022 + 10 -11.35810414 2.00000039 + ==================================================================| + E(Reference): -11.53111489 -11.45094754 -11.40966563 -11.38212131 -11.37936545 -11.37088782 -11.37084605 -11.37080568 -11.36060351 -11.35794071 + E(PT2): -11.53111597 -11.45094920 -11.41007794 -11.38212427 -11.37936994 -11.37089141 -11.37085046 -11.37080932 -11.36060703 -11.35823737 + E(BST): -11.53111489 -11.45094754 -11.40998595 -11.38212133 -11.37936608 -11.37088816 -11.37084674 -11.37080603 -11.36060375 -11.35810414 + + + + + =================================================================== + BST Iteration: 17 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.234148 seconds (257.41 k allocations: 115.349 MiB) + Compute : 0.012078 seconds (46.60 k allocations: 11.272 MiB) + Root Energy S2 + 1 -11.53111489 0.00000144 + 2 -11.45094754 2.00000023 + 3 -11.40998594 2.00000002 + 4 -11.38212132 2.00000019 + 5 -11.37936607 0.00001643 + 6 -11.37088816 0.18182942 + 7 -11.37084674 2.00043654 + 8 -11.37080602 5.81860587 + 9 -11.36060365 2.00000022 + 10 -11.35810409 2.00000038 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.195532 seconds (666.37 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13431 → 13357 + Iter: 2 13357 → 13313 + Iter: 3 13313 → 13313 + Compute Compressed FOIS: 1.221650 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.221650 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13313 + Compute : 1.048520 seconds 6.45e-01 Gb + Compute : 0.004296 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00040894 + State 4: E(PT2) corr: -0.00000296 + State 5: E(PT2) corr: -0.00000450 + State 6: E(PT2) corr: -0.00000358 + State 7: E(PT2) corr: -0.00000438 + State 8: E(PT2) corr: -0.00000361 + State 9: E(PT2) corr: -0.00000356 + State 10: E(PT2) corr: -0.00029302 + Root E(0) E(2) + 1 -11.53111489 -11.53111597 + 2 -11.45094754 -11.45094921 + 3 -11.40998594 -11.41039488 + 4 -11.38212132 -11.38212428 + 5 -11.37936607 -11.37937058 + 6 -11.37088816 -11.37089174 + 7 -11.37084674 -11.37085112 + 8 -11.37080602 -11.37080964 + 9 -11.36060365 -11.36060720 + 10 -11.35810409 -11.35839711 + ......................................................................................| + Total time spent building PT1: 1.304711 seconds + FOIS compressed from: 13313 → 13201 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.017502 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.177933 seconds (79.49 k allocations: 44.181 MiB) + Iter: 1 SS: 10 E: -11.53111490* -11.45094755* -11.41030006 -11.38212135* -11.37936671 -11.37088849* -11.37084741* -11.37080636* -11.36060390* -11.35826549 R: 4.1e-06* 5.2e-06* 7.9e-05 5.8e-06* 1.7e-05 9.2e-06* 5.0e-06* 8.1e-06* 5.9e-06* 3.7e-05 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111490* -11.45094755* -11.41030012 -11.38212135* -11.37936671 -11.37088849* -11.37084741* -11.37080636* -11.36060390* -11.35826551 R: 8.5e-07* 1.1e-06* 6.7e-05 1.5e-06* 1.8e-05 2.1e-06* 1.8e-06* 1.6e-06* 3.3e-06* 4.7e-05 LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111490* -11.45094755* -11.41030013 -11.38212135* -11.37936671* -11.37088849* -11.37084741* -11.37080636* -11.36060390* -11.35826552 R: 1.7e-07* 2.8e-07* 2.1e-05 5.3e-07* 4.2e-06* 1.0e-06* 1.1e-06* 7.9e-07* 1.6e-06* 3.0e-05 LinDep: 2.4e-15* + Iter: 4 SS: 40 E: -11.53111490* -11.45094755* -11.41030014* -11.38212135* -11.37936671* -11.37088849* -11.37084741* -11.37080636* -11.36060390* -11.35826552 R: 4.7e-08* 9.4e-08* 8.5e-06* 2.5e-07* 1.9e-06* 6.0e-07* 6.1e-07* 3.9e-07* 9.7e-07* 2.7e-05 LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111490* -11.45094755* -11.41030014* -11.38212135* -11.37936671* -11.37088849* -11.37084741* -11.37080636* -11.36060390* -11.35826553 R: 1.5e-08* 3.3e-08* 3.8e-06* 1.1e-07* 1.3e-06* 3.9e-07* 3.1e-07* 2.0e-07* 5.2e-07* 1.7e-05 LinDep: 2.7e-15* + Iter: 6 SS: 60 E: -11.53111490* -11.45094755* -11.41030014* -11.38212135* -11.37936671* -11.37088849* -11.37084741* -11.37080636* -11.36060390* -11.35826553 R: 4.6e-09* 1.4e-08* 1.7e-06* 5.0e-08* 6.6e-07* 2.4e-07* 1.6e-07* 1.0e-07* 3.5e-07* 1.3e-05 LinDep: 4.9e-15* + Iter: 7 SS: 70 E: -11.53111490* -11.45094755* -11.41030014* -11.38212135* -11.37936671* -11.37088849* -11.37084741* -11.37080636* -11.36060390* -11.35826553 R: 1.5e-09* 5.3e-09* 9.0e-07* 2.2e-08* 3.9e-07* 1.2e-07* 7.6e-08* 5.7e-08* 2.9e-07* 1.3e-05 LinDep: 5.6e-15* + Iter: 8 SS: 80 E: -11.53111490* -11.45094755* -11.41030014* -11.38212135* -11.37936671* -11.37088849* -11.37084741* -11.37080636* -11.36060390* -11.35826553* R: 5.4e-10* 2.3e-09* 5.6e-07* 1.2e-08* 3.7e-07* 8.6e-08* 4.0e-08* 4.4e-08* 1.9e-07* 9.7e-06* LinDep: 7.1e-15* + Diagonalization time: 0.359795 seconds + Compute : 0.009734 seconds (45.53 k allocations: 11.057 MiB) + Root Energy S2 + 1 -11.53111490 0.00000144 + 2 -11.45094755 2.00000023 + 3 -11.41030014 2.00000001 + 4 -11.38212135 2.00000019 + 5 -11.37936671 0.00001665 + 6 -11.37088849 0.17360925 + 7 -11.37084741 2.00042695 + 8 -11.37080636 5.82681636 + 9 -11.36060390 2.00000022 + 10 -11.35826553 2.00000038 + ==================================================================| + E(Reference): -11.53111489 -11.45094754 -11.40998594 -11.38212132 -11.37936607 -11.37088816 -11.37084674 -11.37080602 -11.36060365 -11.35810409 + E(PT2): -11.53111597 -11.45094921 -11.41039488 -11.38212428 -11.37937058 -11.37089174 -11.37085112 -11.37080964 -11.36060720 -11.35839711 + E(BST): -11.53111490 -11.45094755 -11.41030014 -11.38212135 -11.37936671 -11.37088849 -11.37084741 -11.37080636 -11.36060390 -11.35826553 + + + + + =================================================================== + BST Iteration: 18 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.218939 seconds (244.03 k allocations: 67.689 MiB) + Compute : 0.010019 seconds (46.49 k allocations: 11.269 MiB) + Root Energy S2 + 1 -11.53111489 0.00000144 + 2 -11.45094755 2.00000023 + 3 -11.41030013 2.00000001 + 4 -11.38212134 2.00000019 + 5 -11.37936670 0.00001654 + 6 -11.37088849 0.17360911 + 7 -11.37084741 2.00042695 + 8 -11.37080636 5.82681641 + 9 -11.36060380 2.00000021 + 10 -11.35826548 2.00000037 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.151924 seconds (667.89 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13431 → 13337 + Iter: 2 13337 → 13293 + Iter: 3 13293 → 13293 + Compute Compressed FOIS: 1.176477 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.176477 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13293 + Compute : 0.805953 seconds 6.41e-01 Gb + Compute : 0.004198 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00040638 + State 4: E(PT2) corr: -0.00000295 + State 5: E(PT2) corr: -0.00000451 + State 6: E(PT2) corr: -0.00000357 + State 7: E(PT2) corr: -0.00000435 + State 8: E(PT2) corr: -0.00000359 + State 9: E(PT2) corr: -0.00000361 + State 10: E(PT2) corr: -0.00028942 + Root E(0) E(2) + 1 -11.53111489 -11.53111597 + 2 -11.45094755 -11.45094921 + 3 -11.41030013 -11.41070651 + 4 -11.38212134 -11.38212429 + 5 -11.37936670 -11.37937122 + 6 -11.37088849 -11.37089206 + 7 -11.37084741 -11.37085176 + 8 -11.37080636 -11.37080995 + 9 -11.36060380 -11.36060741 + 10 -11.35826548 -11.35855491 + ......................................................................................| + Total time spent building PT1: 1.044736 seconds + FOIS compressed from: 13293 → 13161 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016382 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.179763 seconds (70.21 k allocations: 37.509 MiB) + Iter: 1 SS: 10 E: -11.53111490* -11.45094755* -11.41061035 -11.38212137* -11.37936734 -11.37088882* -11.37084807* -11.37080669* -11.36060408* -11.35842492 R: 3.7e-06* 4.6e-06* 6.9e-05 5.2e-06* 1.6e-05 8.1e-06* 4.4e-06* 7.2e-06* 5.2e-06* 4.2e-05 LinDep: 1.9e-15* + Iter: 2 SS: 20 E: -11.53111490* -11.45094755* -11.41061040 -11.38212137* -11.37936735 -11.37088882* -11.37084807* -11.37080669* -11.36060408* -11.35842495 R: 7.7e-07* 9.9e-07* 5.8e-05 1.4e-06* 1.7e-05 1.9e-06* 1.6e-06* 1.4e-06* 3.9e-06* 6.7e-05 LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111490* -11.45094755* -11.41061041 -11.38212137* -11.37936735* -11.37088882* -11.37084807* -11.37080669* -11.36060408* -11.35842497 R: 1.5e-07* 2.5e-07* 1.8e-05 4.5e-07* 3.9e-06* 9.6e-07* 9.7e-07* 7.3e-07* 1.6e-06* 3.2e-05 LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111490* -11.45094755* -11.41061041* -11.38212137* -11.37936735* -11.37088882* -11.37084807* -11.37080669* -11.36060408* -11.35842497 R: 4.2e-08* 8.4e-08* 7.1e-06* 2.1e-07* 1.8e-06* 5.7e-07* 5.6e-07* 3.5e-07* 9.4e-07* 2.5e-05 LinDep: 0.0e+00* + Iter: 5 SS: 50 E: -11.53111490* -11.45094755* -11.41061041* -11.38212137* -11.37936735* -11.37088882* -11.37084807* -11.37080669* -11.36060408* -11.35842498 R: 1.4e-08* 3.2e-08* 3.4e-06* 9.7e-08* 1.3e-06* 3.8e-07* 2.9e-07* 1.9e-07* 5.1e-07* 1.6e-05 LinDep: 2.4e-15* + Iter: 6 SS: 60 E: -11.53111490* -11.45094755* -11.41061041* -11.38212137* -11.37936735* -11.37088882* -11.37084807* -11.37080669* -11.36060408* -11.35842498 R: 4.1e-09* 1.4e-08* 1.5e-06* 4.4e-08* 6.1e-07* 2.2e-07* 1.5e-07* 9.3e-08* 3.9e-07* 1.3e-05 LinDep: 2.7e-15* + Iter: 7 SS: 70 E: -11.53111490* -11.45094755* -11.41061041* -11.38212137* -11.37936735* -11.37088882* -11.37084807* -11.37080669* -11.36060408* -11.35842498 R: 1.4e-09* 5.2e-09* 7.6e-07* 1.9e-08* 3.8e-07* 1.1e-07* 7.3e-08* 5.0e-08* 3.3e-07* 1.3e-05 LinDep: 1.3e-15* + Iter: 8 SS: 80 E: -11.53111490* -11.45094755* -11.41061041* -11.38212137* -11.37936735* -11.37088882* -11.37084807* -11.37080669* -11.36060408* -11.35842498* R: 4.8e-10* 2.1e-09* 4.7e-07* 1.1e-08* 3.7e-07* 8.8e-08* 4.7e-08* 3.9e-08* 2.2e-07* 9.8e-06* LinDep: 1.1e-15* + Diagonalization time: 0.359333 seconds + Compute : 0.010129 seconds (46.02 k allocations: 11.086 MiB) + Root Energy S2 + 1 -11.53111490 0.00000144 + 2 -11.45094755 2.00000023 + 3 -11.41061041 2.00000001 + 4 -11.38212137 2.00000018 + 5 -11.37936735 0.00001680 + 6 -11.37088882 0.16596783 + 7 -11.37084807 2.00041734 + 8 -11.37080669 5.83444856 + 9 -11.36060408 2.00000021 + 10 -11.35842498 2.00000037 + ==================================================================| + E(Reference): -11.53111489 -11.45094755 -11.41030013 -11.38212134 -11.37936670 -11.37088849 -11.37084741 -11.37080636 -11.36060380 -11.35826548 + E(PT2): -11.53111597 -11.45094921 -11.41070651 -11.38212429 -11.37937122 -11.37089206 -11.37085176 -11.37080995 -11.36060741 -11.35855491 + E(BST): -11.53111490 -11.45094755 -11.41061041 -11.38212137 -11.37936735 -11.37088882 -11.37084807 -11.37080669 -11.36060408 -11.35842498 + + + + + =================================================================== + BST Iteration: 19 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223368 seconds (250.32 k allocations: 61.476 MiB) + Compute : 0.009978 seconds (43.90 k allocations: 9.126 MiB) + Root Energy S2 + 1 -11.53111490 0.00000144 + 2 -11.45094755 2.00000023 + 3 -11.41061040 2.00000001 + 4 -11.38212136 2.00000018 + 5 -11.37936734 0.00001669 + 6 -11.37088882 0.16596769 + 7 -11.37084807 2.00041734 + 8 -11.37080668 5.83444860 + 9 -11.36060397 2.00000021 + 10 -11.35842493 2.00000036 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.151221 seconds (663.40 k allocations: 1.223 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13431 → 13337 + Iter: 2 13337 → 13293 + Iter: 3 13293 → 13293 + Compute Compressed FOIS: 1.177295 seconds 1.34e+00 Gb + Total time spent building FOIS: 1.177295 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13293 + Compute : 0.622507 seconds 6.41e-01 Gb + Compute : 0.009059 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00040430 + State 4: E(PT2) corr: -0.00000295 + State 5: E(PT2) corr: -0.00000452 + State 6: E(PT2) corr: -0.00000356 + State 7: E(PT2) corr: -0.00000432 + State 8: E(PT2) corr: -0.00000357 + State 9: E(PT2) corr: -0.00000369 + State 10: E(PT2) corr: -0.00028579 + Root E(0) E(2) + 1 -11.53111490 -11.53111597 + 2 -11.45094755 -11.45094921 + 3 -11.41061040 -11.41101470 + 4 -11.38212136 -11.38212430 + 5 -11.37936734 -11.37937186 + 6 -11.37088882 -11.37089238 + 7 -11.37084807 -11.37085239 + 8 -11.37080668 -11.37081026 + 9 -11.36060397 -11.36060766 + 10 -11.35842493 -11.35871073 + ......................................................................................| + Total time spent building PT1: 0.876076 seconds + FOIS compressed from: 13293 → 13161 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.020596 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.451748 seconds (89.95 k allocations: 91.635 MiB, 59.18% gc time) + Iter: 1 SS: 10 E: -11.53111490* -11.45094755* -11.41091796 -11.38212138* -11.37936798 -11.37088914* -11.37084871* -11.37080700* -11.36060428* -11.35858240 R: 3.3e-06* 4.1e-06* 5.6e-05 4.7e-06* 1.6e-05 7.1e-06* 3.8e-06* 6.4e-06* 4.8e-06* 5.2e-05 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111490* -11.45094755* -11.41091799 -11.38212138* -11.37936798 -11.37088914* -11.37084871* -11.37080700* -11.36060429* -11.35858245 R: 6.9e-07* 8.7e-07* 4.6e-05 1.2e-06* 1.6e-05 1.7e-06* 1.3e-06* 1.3e-06* 4.8e-06* 9.4e-05 LinDep: 2.2e-15* + Iter: 3 SS: 30 E: -11.53111490* -11.45094755* -11.41091799 -11.38212138* -11.37936798* -11.37088914* -11.37084871* -11.37080700* -11.36060429* -11.35858249 R: 1.4e-07* 2.2e-07* 1.5e-05 3.8e-07* 3.6e-06* 8.8e-07* 8.1e-07* 6.2e-07* 1.9e-06* 3.8e-05 LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111490* -11.45094755* -11.41091799* -11.38212138* -11.37936798* -11.37088914* -11.37084871* -11.37080700* -11.36060429* -11.35858250 R: 3.8e-08* 7.4e-08* 6.1e-06* 1.9e-07* 1.8e-06* 5.5e-07* 5.0e-07* 3.2e-07* 1.0e-06* 2.4e-05 LinDep: 6.7e-15* + Iter: 5 SS: 50 E: -11.53111490* -11.45094755* -11.41091799* -11.38212138* -11.37936798* -11.37088914* -11.37084871* -11.37080700* -11.36060429* -11.35858250 R: 1.2e-08* 2.7e-08* 3.1e-06* 8.5e-08* 1.2e-06* 3.6e-07* 2.7e-07* 1.7e-07* 5.4e-07* 1.5e-05 LinDep: 1.8e-15* + Iter: 6 SS: 60 E: -11.53111490* -11.45094755* -11.41091799* -11.38212138* -11.37936798* -11.37088914* -11.37084871* -11.37080700* -11.36060429* -11.35858250 R: 3.7e-09* 1.1e-08* 1.3e-06* 3.7e-08* 5.8e-07* 2.0e-07* 1.4e-07* 8.4e-08* 4.6e-07* 1.4e-05 LinDep: 2.4e-15* + Iter: 7 SS: 70 E: -11.53111490* -11.45094755* -11.41091799* -11.38212138* -11.37936798* -11.37088914* -11.37084871* -11.37080700* -11.36060429* -11.35858250 R: 1.2e-09* 4.4e-09* 6.0e-07* 1.5e-08* 3.8e-07* 1.0e-07* 6.8e-08* 4.2e-08* 3.6e-07* 1.3e-05 LinDep: 3.6e-15* + Iter: 8 SS: 80 E: -11.53111490* -11.45094755* -11.41091799* -11.38212138* -11.37936798* -11.37088914* -11.37084871* -11.37080700* -11.36060429* -11.35858250* R: 4.3e-10* 1.9e-09* 3.6e-07* 8.3e-09* 3.7e-07* 8.4e-08* 4.9e-08* 3.4e-08* 2.3e-07* 9.2e-06* LinDep: 7.1e-15* + Diagonalization time: 0.683691 seconds + Compute : 0.010131 seconds (45.57 k allocations: 11.063 MiB) + Root Energy S2 + 1 -11.53111490 0.00000144 + 2 -11.45094755 2.00000023 + 3 -11.41091799 2.00000000 + 4 -11.38212138 2.00000018 + 5 -11.37936798 0.00001696 + 6 -11.37088914 0.15839150 + 7 -11.37084871 2.00040816 + 8 -11.37080700 5.84201567 + 9 -11.36060429 2.00000021 + 10 -11.35858250 2.00000036 + ==================================================================| + E(Reference): -11.53111490 -11.45094755 -11.41061040 -11.38212136 -11.37936734 -11.37088882 -11.37084807 -11.37080668 -11.36060397 -11.35842493 + E(PT2): -11.53111597 -11.45094921 -11.41101470 -11.38212430 -11.37937186 -11.37089238 -11.37085239 -11.37081026 -11.36060766 -11.35871073 + E(BST): -11.53111490 -11.45094755 -11.41091799 -11.38212138 -11.37936798 -11.37088914 -11.37084871 -11.37080700 -11.36060429 -11.35858250 + + + + + =================================================================== + BST Iteration: 20 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.221014 seconds (261.06 k allocations: 115.565 MiB) + Compute : 0.009900 seconds (45.89 k allocations: 10.174 MiB) + Root Energy S2 + 1 -11.53111490 0.00000144 + 2 -11.45094755 2.00000023 + 3 -11.41091799 2.00000000 + 4 -11.38212137 2.00000018 + 5 -11.37936797 0.00001685 + 6 -11.37088914 0.15839136 + 7 -11.37084871 2.00040816 + 8 -11.37080700 5.84201571 + 9 -11.36060418 2.00000021 + 10 -11.35858246 2.00000036 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.160037 seconds (667.18 k allocations: 1.262 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13454 → 13337 + Iter: 2 13337 → 13293 + Iter: 3 13293 → 13293 + Compute Compressed FOIS: 1.188198 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.188198 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13293 + Compute : 0.619393 seconds 6.41e-01 Gb + Compute : 0.004161 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00040253 + State 4: E(PT2) corr: -0.00000294 + State 5: E(PT2) corr: -0.00000453 + State 6: E(PT2) corr: -0.00000355 + State 7: E(PT2) corr: -0.00000429 + State 8: E(PT2) corr: -0.00000355 + State 9: E(PT2) corr: -0.00000378 + State 10: E(PT2) corr: -0.00028215 + Root E(0) E(2) + 1 -11.53111490 -11.53111597 + 2 -11.45094755 -11.45094922 + 3 -11.41091799 -11.41132052 + 4 -11.38212137 -11.38212431 + 5 -11.37936797 -11.37937250 + 6 -11.37088914 -11.37089269 + 7 -11.37084871 -11.37085301 + 8 -11.37080700 -11.37081055 + 9 -11.36060418 -11.36060796 + 10 -11.35858246 -11.35886461 + ......................................................................................| + Total time spent building PT1: 0.867394 seconds + FOIS compressed from: 13293 → 13181 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015450 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.201092 seconds (92.26 k allocations: 91.740 MiB) + Iter: 1 SS: 10 E: -11.53111490* -11.45094756* -11.41122366 -11.38212139* -11.37936862 -11.37088946* -11.37084934* -11.37080731* -11.36060453* -11.35873796 R: 3.1e-06* 3.7e-06* 4.0e-05 4.2e-06* 1.6e-05 6.2e-06* 3.3e-06* 5.7e-06* 4.8e-06* 6.8e-05 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111490* -11.45094756* -11.41122367 -11.38212139* -11.37936862 -11.37088946* -11.37084934* -11.37080731* -11.36060453* -11.35873808 R: 6.3e-07* 7.7e-07* 2.8e-05 9.7e-07* 1.5e-05 1.6e-06* 1.2e-06* 1.1e-06* 5.9e-06* 1.2e-04 LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111490* -11.45094756* -11.41122367 -11.38212139* -11.37936862* -11.37088946* -11.37084934* -11.37080731* -11.36060453* -11.35873814 R: 1.2e-07* 2.0e-07* 1.2e-05 3.2e-07* 3.4e-06* 8.4e-07* 7.5e-07* 5.7e-07* 2.3e-06* 4.7e-05 LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111490* -11.45094756* -11.41122367* -11.38212139* -11.37936862* -11.37088946* -11.37084934* -11.37080731* -11.36060453* -11.35873815 R: 3.5e-08* 6.8e-08* 5.4e-06* 1.7e-07* 1.8e-06* 5.3e-07* 4.6e-07* 3.0e-07* 1.1e-06* 2.3e-05 LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111490* -11.45094756* -11.41122367* -11.38212139* -11.37936862* -11.37088946* -11.37084934* -11.37080731* -11.36060453* -11.35873815 R: 1.1e-08* 2.7e-08* 2.8e-06* 7.9e-08* 1.2e-06* 3.4e-07* 2.6e-07* 1.6e-07* 5.3e-07* 1.3e-05 LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111490* -11.45094756* -11.41122367* -11.38212139* -11.37936862* -11.37088946* -11.37084934* -11.37080731* -11.36060453* -11.35873815 R: 3.3e-09* 1.2e-08* 1.2e-06* 3.5e-08* 5.6e-07* 1.8e-07* 1.3e-07* 7.7e-08* 5.0e-07* 1.4e-05 LinDep: 3.3e-15* + Iter: 7 SS: 70 E: -11.53111490* -11.45094756* -11.41122367* -11.38212139* -11.37936862* -11.37088946* -11.37084934* -11.37080731* -11.36060453* -11.35873815 R: 1.1e-09* 4.6e-09* 4.6e-07* 1.4e-08* 3.8e-07* 9.8e-08* 7.1e-08* 3.9e-08* 4.0e-07* 1.2e-05 LinDep: 6.4e-15* + Iter: 8 SS: 80 E: -11.53111490* -11.45094756* -11.41122367* -11.38212139* -11.37936862* -11.37088946* -11.37084934* -11.37080731* -11.36060453* -11.35873815* R: 3.9e-10* 1.8e-09* 2.4e-07* 7.4e-09* 3.6e-07* 8.1e-08* 5.6e-08* 3.4e-08* 2.9e-07* 9.4e-06* LinDep: 8.9e-15* + Diagonalization time: 0.538091 seconds + Compute : 0.009670 seconds (46.48 k allocations: 11.108 MiB) + Root Energy S2 + 1 -11.53111490 0.00000144 + 2 -11.45094756 2.00000023 + 3 -11.41122367 2.00000000 + 4 -11.38212139 2.00000018 + 5 -11.37936862 0.00001714 + 6 -11.37088946 0.15122458 + 7 -11.37084934 2.00039932 + 8 -11.37080731 5.84917347 + 9 -11.36060453 2.00000021 + 10 -11.35873815 2.00000036 + ==================================================================| + E(Reference): -11.53111490 -11.45094755 -11.41091799 -11.38212137 -11.37936797 -11.37088914 -11.37084871 -11.37080700 -11.36060418 -11.35858246 + E(PT2): -11.53111597 -11.45094922 -11.41132052 -11.38212431 -11.37937250 -11.37089269 -11.37085301 -11.37081055 -11.36060796 -11.35886461 + E(BST): -11.53111490 -11.45094756 -11.41122367 -11.38212139 -11.37936862 -11.37088946 -11.37084934 -11.37080731 -11.36060453 -11.35873815 + + + + + =================================================================== + BST Iteration: 21 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225385 seconds (260.63 k allocations: 115.488 MiB) + Compute : 0.010428 seconds (46.35 k allocations: 11.273 MiB) + Root Energy S2 + 1 -11.53111490 0.00000144 + 2 -11.45094756 2.00000023 + 3 -11.41122367 2.00000000 + 4 -11.38212139 2.00000018 + 5 -11.37936861 0.00001703 + 6 -11.37088946 0.15122445 + 7 -11.37084934 2.00039932 + 8 -11.37080730 5.84917351 + 9 -11.36060443 2.00000020 + 10 -11.35873811 2.00000035 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.153185 seconds (667.76 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13454 → 13337 + Iter: 2 13337 → 13293 + Iter: 3 13293 → 13293 + Compute Compressed FOIS: 1.178206 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.178206 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13293 + Compute : 0.610254 seconds 6.41e-01 Gb + Compute : 0.004172 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00040098 + State 4: E(PT2) corr: -0.00000294 + State 5: E(PT2) corr: -0.00000454 + State 6: E(PT2) corr: -0.00000354 + State 7: E(PT2) corr: -0.00000427 + State 8: E(PT2) corr: -0.00000354 + State 9: E(PT2) corr: -0.00000391 + State 10: E(PT2) corr: -0.00027844 + Root E(0) E(2) + 1 -11.53111490 -11.53111597 + 2 -11.45094756 -11.45094922 + 3 -11.41122367 -11.41162465 + 4 -11.38212139 -11.38212432 + 5 -11.37936861 -11.37937315 + 6 -11.37088946 -11.37089300 + 7 -11.37084934 -11.37085362 + 8 -11.37080730 -11.37081084 + 9 -11.36060443 -11.36060834 + 10 -11.35873811 -11.35901654 + ......................................................................................| + Total time spent building PT1: 0.855558 seconds + FOIS compressed from: 13293 → 13181 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015537 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.178200 seconds (93.14 k allocations: 91.820 MiB) + Iter: 1 SS: 10 E: -11.53111490* -11.45094756* -11.41152798 -11.38212141* -11.37936926 -11.37088978* -11.37084996* -11.37080761* -11.36060484* -11.35889165 R: 2.8e-06* 3.3e-06* 2.9e-05 3.8e-06* 1.6e-05 5.6e-06* 3.1e-06* 5.1e-06* 5.5e-06* 9.2e-05 LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111490* -11.45094756* -11.41152798 -11.38212141* -11.37936926 -11.37088978* -11.37084996* -11.37080761* -11.36060484* -11.35889192 R: 5.7e-07* 6.8e-07* 1.3e-05 8.4e-07* 1.5e-05 1.6e-06* 1.4e-06* 1.2e-06* 7.1e-06* 1.5e-04 LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111490* -11.45094756* -11.41152798* -11.38212141* -11.37936926* -11.37088978* -11.37084996* -11.37080761* -11.36060484* -11.35889199 R: 1.1e-07* 1.8e-07* 8.8e-06* 2.6e-07* 3.3e-06* 8.8e-07* 8.9e-07* 6.3e-07* 2.7e-06* 5.4e-05 LinDep: 2.9e-15* + Iter: 4 SS: 40 E: -11.53111490* -11.45094756* -11.41152798* -11.38212141* -11.37936926* -11.37088978* -11.37084996* -11.37080761* -11.36060484* -11.35889200 R: 3.2e-08* 6.0e-08* 5.0e-06* 1.4e-07* 1.8e-06* 5.3e-07* 4.7e-07* 3.0e-07* 1.1e-06* 2.3e-05 LinDep: 1.3e-15* + Iter: 5 SS: 50 E: -11.53111490* -11.45094756* -11.41152798* -11.38212141* -11.37936926* -11.37088978* -11.37084996* -11.37080761* -11.36060484* -11.35889201 R: 9.9e-09* 2.3e-08* 2.7e-06* 6.9e-08* 1.1e-06* 3.3e-07* 2.4e-07* 1.5e-07* 6.0e-07* 1.3e-05 LinDep: 7.8e-15* + Iter: 6 SS: 60 E: -11.53111490* -11.45094756* -11.41152798* -11.38212141* -11.37936926* -11.37088978* -11.37084996* -11.37080761* -11.36060484* -11.35889201 R: 3.0e-09* 9.9e-09* 1.2e-06* 3.2e-08* 5.4e-07* 1.8e-07* 1.4e-07* 8.2e-08* 5.8e-07* 1.4e-05 LinDep: 4.0e-15* + Iter: 7 SS: 70 E: -11.53111490* -11.45094756* -11.41152798* -11.38212141* -11.37936926* -11.37088978* -11.37084996* -11.37080761* -11.36060484* -11.35889201 R: 1.0e-09* 4.1e-09* 4.5e-07* 1.3e-08* 3.8e-07* 1.1e-07* 9.2e-08* 4.7e-08* 4.6e-07* 1.2e-05 LinDep: 6.9e-15* + Iter: 8 SS: 80 E: -11.53111490* -11.45094756* -11.41152798* -11.38212141* -11.37936926* -11.37088978* -11.37084996* -11.37080761* -11.36060484* -11.35889201 R: 3.5e-10* 1.7e-09* 2.1e-07* 7.3e-09* 3.5e-07* 8.5e-08* 7.0e-08* 3.7e-08* 3.8e-07* 1.1e-05 LinDep: 5.3e-15* + Iter: 9 SS: 90 E: -11.53111490* -11.45094756* -11.41152798* -11.38212141* -11.37936926* -11.37088978* -11.37084996* -11.37080761* -11.36060484* -11.35889201* R: 1.1e-10* 7.2e-10* 6.9e-08* 2.8e-09* 1.7e-07* 4.5e-08* 4.6e-08* 2.7e-08* 2.0e-07* 4.8e-06* LinDep: 1.1e-14* + Diagonalization time: 0.788429 seconds + Compute : 0.010308 seconds (46.92 k allocations: 11.130 MiB) + Root Energy S2 + 1 -11.53111490 0.00000144 + 2 -11.45094756 2.00000023 + 3 -11.41152798 1.99999999 + 4 -11.38212141 2.00000017 + 5 -11.37936926 0.00001734 + 6 -11.37088978 0.14471454 + 7 -11.37084996 2.00038973 + 8 -11.37080761 5.85567470 + 9 -11.36060484 2.00000020 + 10 -11.35889201 2.00000035 + ==================================================================| + E(Reference): -11.53111490 -11.45094756 -11.41122367 -11.38212139 -11.37936861 -11.37088946 -11.37084934 -11.37080730 -11.36060443 -11.35873811 + E(PT2): -11.53111597 -11.45094922 -11.41162465 -11.38212432 -11.37937315 -11.37089300 -11.37085362 -11.37081084 -11.36060834 -11.35901654 + E(BST): -11.53111490 -11.45094756 -11.41152798 -11.38212141 -11.37936926 -11.37088978 -11.37084996 -11.37080761 -11.36060484 -11.35889201 + + + + + =================================================================== + BST Iteration: 22 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.218313 seconds (262.56 k allocations: 115.572 MiB) + Compute : 0.010444 seconds (46.99 k allocations: 10.894 MiB) + Root Energy S2 + 1 -11.53111490 0.00000144 + 2 -11.45094756 2.00000023 + 3 -11.41152798 1.99999999 + 4 -11.38212140 2.00000017 + 5 -11.37936925 0.00001723 + 6 -11.37088978 0.14471441 + 7 -11.37084996 2.00038973 + 8 -11.37080760 5.85567472 + 9 -11.36060474 2.00000020 + 10 -11.35889196 2.00000034 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.139354 seconds (664.38 k allocations: 1.238 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13454 → 13337 + Iter: 2 13337 → 13293 + Iter: 3 13293 → 13293 + Compute Compressed FOIS: 1.166433 seconds 1.35e+00 Gb + Total time spent building FOIS: 1.166433 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13293 + Compute : 0.604006 seconds 6.41e-01 Gb + Compute : 0.004222 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00039960 + State 4: E(PT2) corr: -0.00000293 + State 5: E(PT2) corr: -0.00000455 + State 6: E(PT2) corr: -0.00000353 + State 7: E(PT2) corr: -0.00000424 + State 8: E(PT2) corr: -0.00000351 + State 9: E(PT2) corr: -0.00000410 + State 10: E(PT2) corr: -0.00027463 + Root E(0) E(2) + 1 -11.53111490 -11.53111597 + 2 -11.45094756 -11.45094922 + 3 -11.41152798 -11.41192758 + 4 -11.38212140 -11.38212433 + 5 -11.37936925 -11.37937380 + 6 -11.37088978 -11.37089330 + 7 -11.37084996 -11.37085420 + 8 -11.37080760 -11.37081112 + 9 -11.36060474 -11.36060883 + 10 -11.35889196 -11.35916659 + ......................................................................................| + Total time spent building PT1: 0.844936 seconds + FOIS compressed from: 13293 → 13181 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015169 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.182510 seconds (92.54 k allocations: 91.753 MiB) + Iter: 1 SS: 10 E: -11.53111491* -11.45094757* -11.41183132 -11.38212142* -11.37936990 -11.37089009* -11.37085056* -11.37080790* -11.36060522* -11.35904358 R: 2.5e-06* 3.0e-06* 4.8e-05 3.4e-06* 1.6e-05 4.8e-06* 2.8e-06* 4.5e-06* 7.1e-06* 1.3e-04 LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111491* -11.45094757* -11.41183134 -11.38212142* -11.37936990 -11.37089009* -11.37085056* -11.37080790* -11.36060522* -11.35904420 R: 5.2e-07* 6.0e-07* 1.8e-05 7.8e-07* 1.4e-05 1.4e-06* 1.3e-06* 9.9e-07* 7.8e-06* 1.6e-04 LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111491* -11.45094757* -11.41183134* -11.38212142* -11.37936990* -11.37089009* -11.37085056* -11.37080790* -11.36060522* -11.35904427 R: 1.0e-07* 1.7e-07* 7.2e-06* 2.4e-07* 3.2e-06* 8.1e-07* 7.6e-07* 5.2e-07* 2.6e-06* 5.1e-05 LinDep: 1.3e-15* + Iter: 4 SS: 40 E: -11.53111491* -11.45094757* -11.41183134* -11.38212142* -11.37936990* -11.37089009* -11.37085056* -11.37080790* -11.36060522* -11.35904428 R: 3.0e-08* 5.5e-08* 3.6e-06* 1.2e-07* 1.8e-06* 5.1e-07* 4.1e-07* 2.7e-07* 1.2e-06* 2.4e-05 LinDep: 3.3e-15* + Iter: 5 SS: 50 E: -11.53111491* -11.45094757* -11.41183134* -11.38212142* -11.37936990* -11.37089009* -11.37085056* -11.37080790* -11.36060522* -11.35904429 R: 9.2e-09* 2.2e-08* 2.1e-06* 6.0e-08* 1.1e-06* 3.1e-07* 2.1e-07* 1.4e-07* 6.7e-07* 1.4e-05 LinDep: 1.3e-15* + Iter: 6 SS: 60 E: -11.53111491* -11.45094757* -11.41183134* -11.38212142* -11.37936990* -11.37089009* -11.37085056* -11.37080790* -11.36060522* -11.35904429 R: 2.9e-09* 1.0e-08* 1.1e-06* 2.8e-08* 5.5e-07* 1.6e-07* 1.2e-07* 7.0e-08* 6.0e-07* 1.2e-05 LinDep: 7.3e-15* + Iter: 7 SS: 70 E: -11.53111491* -11.45094757* -11.41183134* -11.38212142* -11.37936990* -11.37089009* -11.37085056* -11.37080790* -11.36060522* -11.35904429* R: 1.0e-09* 4.2e-09* 4.8e-07* 1.3e-08* 3.7e-07* 9.3e-08* 8.2e-08* 3.7e-08* 4.8e-07* 9.6e-06* LinDep: 9.5e-15* + Diagonalization time: 0.495747 seconds + Compute : 0.009663 seconds (46.27 k allocations: 11.101 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094757 2.00000023 + 3 -11.41183134 1.99999999 + 4 -11.38212142 2.00000017 + 5 -11.37936990 0.00001756 + 6 -11.37089009 0.13812648 + 7 -11.37085056 2.00038120 + 8 -11.37080790 5.86225377 + 9 -11.36060522 2.00000020 + 10 -11.35904429 2.00000035 + ==================================================================| + E(Reference): -11.53111490 -11.45094756 -11.41152798 -11.38212140 -11.37936925 -11.37088978 -11.37084996 -11.37080760 -11.36060474 -11.35889196 + E(PT2): -11.53111597 -11.45094922 -11.41192758 -11.38212433 -11.37937380 -11.37089330 -11.37085420 -11.37081112 -11.36060883 -11.35916659 + E(BST): -11.53111491 -11.45094757 -11.41183134 -11.38212142 -11.37936990 -11.37089009 -11.37085056 -11.37080790 -11.36060522 -11.35904429 + + + + + =================================================================== + BST Iteration: 23 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.214716 seconds (264.74 k allocations: 115.684 MiB) + Compute : 0.009812 seconds (48.14 k allocations: 10.267 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094756 2.00000023 + 3 -11.41183134 1.99999999 + 4 -11.38212141 2.00000017 + 5 -11.37936989 0.00001745 + 6 -11.37089009 0.13812635 + 7 -11.37085056 2.00038120 + 8 -11.37080789 5.86225379 + 9 -11.36060512 2.00000019 + 10 -11.35904424 2.00000034 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.171338 seconds (670.41 k allocations: 1.262 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13436 → 13337 + Iter: 2 13337 → 13293 + Iter: 3 13293 → 13293 + Compute Compressed FOIS: 1.205194 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.205194 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13293 + Compute : 0.611835 seconds 6.05e-01 Gb + Compute : 0.004243 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00039835 + State 4: E(PT2) corr: -0.00000293 + State 5: E(PT2) corr: -0.00000456 + State 6: E(PT2) corr: -0.00000351 + State 7: E(PT2) corr: -0.00000421 + State 8: E(PT2) corr: -0.00000350 + State 9: E(PT2) corr: -0.00000440 + State 10: E(PT2) corr: -0.00027065 + Root E(0) E(2) + 1 -11.53111491 -11.53111597 + 2 -11.45094756 -11.45094923 + 3 -11.41183134 -11.41222969 + 4 -11.38212141 -11.38212434 + 5 -11.37936989 -11.37937445 + 6 -11.37089009 -11.37089360 + 7 -11.37085056 -11.37085478 + 8 -11.37080789 -11.37081139 + 9 -11.36060512 -11.36060952 + 10 -11.35904424 -11.35931489 + ......................................................................................| + Total time spent building PT1: 0.864114 seconds + FOIS compressed from: 13293 → 13181 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015294 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.193947 seconds (95.11 k allocations: 91.873 MiB) + Iter: 1 SS: 10 E: -11.53111491* -11.45094757* -11.41213396 -11.38212143* -11.37937054 -11.37089040* -11.37085115* -11.37080818* -11.36060572 -11.35919402 R: 2.3e-06* 2.7e-06* 1.1e-04 3.0e-06* 1.6e-05 4.3e-06* 2.7e-06* 4.1e-06* 1.1e-05 1.9e-04 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111491* -11.45094757* -11.41213410 -11.38212143* -11.37937055 -11.37089040* -11.37085115* -11.37080818* -11.36060572 -11.35919547 R: 4.8e-07* 5.4e-07* 3.6e-05 8.0e-07* 1.4e-05 1.4e-06* 1.4e-06* 9.1e-07* 1.0e-05 2.0e-04 LinDep: 2.9e-15* + Iter: 3 SS: 30 E: -11.53111491* -11.45094757* -11.41213411 -11.38212143* -11.37937055* -11.37089040* -11.37085115* -11.37080818* -11.36060572* -11.35919557 R: 9.1e-08* 1.5e-07* 1.0e-05 2.6e-07* 3.1e-06* 7.9e-07* 7.8e-07* 4.7e-07* 3.4e-06* 6.8e-05 LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111491* -11.45094757* -11.41213411* -11.38212143* -11.37937055* -11.37089040* -11.37085115* -11.37080818* -11.36060572* -11.35919559 R: 2.7e-08* 4.8e-08* 3.2e-06* 1.2e-07* 1.9e-06* 5.1e-07* 4.2e-07* 2.5e-07* 1.9e-06* 3.7e-05 LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111491* -11.45094757* -11.41213411* -11.38212143* -11.37937055* -11.37089040* -11.37085115* -11.37080818* -11.36060572* -11.35919560 R: 8.4e-09* 1.9e-08* 1.6e-06* 6.6e-08* 1.2e-06* 3.0e-07* 2.2e-07* 1.3e-07* 1.3e-06* 2.5e-05 LinDep: 6.0e-15* + Iter: 6 SS: 60 E: -11.53111491* -11.45094757* -11.41213411* -11.38212143* -11.37937055* -11.37089040* -11.37085115* -11.37080818* -11.36060572* -11.35919560 R: 2.6e-09* 8.4e-09* 7.2e-07* 2.8e-08* 6.0e-07* 1.5e-07* 1.1e-07* 6.8e-08* 8.3e-07* 1.6e-05 LinDep: 9.1e-15* + Iter: 7 SS: 70 E: -11.53111491* -11.45094757* -11.41213411* -11.38212143* -11.37937055* -11.37089040* -11.37085115* -11.37080818* -11.36060572* -11.35919560* R: 8.4e-10* 3.6e-09* 3.1e-07* 1.1e-08* 4.2e-07* 9.5e-08* 6.9e-08* 3.6e-08* 5.8e-07* 9.4e-06* LinDep: 7.1e-15* + Diagonalization time: 0.319890 seconds + Compute : 0.011364 seconds (48.01 k allocations: 11.184 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094757 2.00000023 + 3 -11.41213411 1.99999998 + 4 -11.38212143 2.00000017 + 5 -11.37937055 0.00001780 + 6 -11.37089040 0.13181050 + 7 -11.37085115 2.00037271 + 8 -11.37080818 5.86856133 + 9 -11.36060572 2.00000019 + 10 -11.35919560 2.00000034 + ==================================================================| + E(Reference): -11.53111491 -11.45094756 -11.41183134 -11.38212141 -11.37936989 -11.37089009 -11.37085056 -11.37080789 -11.36060512 -11.35904424 + E(PT2): -11.53111597 -11.45094923 -11.41222969 -11.38212434 -11.37937445 -11.37089360 -11.37085478 -11.37081139 -11.36060952 -11.35931489 + E(BST): -11.53111491 -11.45094757 -11.41213411 -11.38212143 -11.37937055 -11.37089040 -11.37085115 -11.37080818 -11.36060572 -11.35919560 + + + + + =================================================================== + BST Iteration: 24 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.626498 seconds (263.59 k allocations: 115.618 MiB, 64.57% gc time) + Compute : 0.009734 seconds (44.00 k allocations: 9.218 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094757 2.00000023 + 3 -11.41213410 1.99999998 + 4 -11.38212142 2.00000017 + 5 -11.37937054 0.00001769 + 6 -11.37089039 0.13181038 + 7 -11.37085115 2.00037271 + 8 -11.37080817 5.86856135 + 9 -11.36060562 2.00000019 + 10 -11.35919555 2.00000034 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.147367 seconds (669.56 k allocations: 1.262 GiB, 0.41% gc time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13413 → 13337 + Iter: 2 13337 → 13293 + Iter: 3 13293 → 13293 + Compute Compressed FOIS: 1.171910 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.171910 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13293 + Compute : 0.621828 seconds 6.41e-01 Gb + Compute : 0.004158 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00039740 + State 4: E(PT2) corr: -0.00000293 + State 5: E(PT2) corr: -0.00000457 + State 6: E(PT2) corr: -0.00000350 + State 7: E(PT2) corr: -0.00000419 + State 8: E(PT2) corr: -0.00000348 + State 9: E(PT2) corr: -0.00000495 + State 10: E(PT2) corr: -0.00026656 + Root E(0) E(2) + 1 -11.53111491 -11.53111597 + 2 -11.45094757 -11.45094923 + 3 -11.41213410 -11.41253150 + 4 -11.38212142 -11.38212435 + 5 -11.37937054 -11.37937510 + 6 -11.37089039 -11.37089389 + 7 -11.37085115 -11.37085534 + 8 -11.37080817 -11.37081165 + 9 -11.36060562 -11.36061057 + 10 -11.35919555 -11.35946211 + ......................................................................................| + Total time spent building PT1: 0.865023 seconds + FOIS compressed from: 13293 → 13181 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015700 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.183176 seconds (95.93 k allocations: 91.890 MiB) + Iter: 1 SS: 10 E: -11.53111491* -11.45094757* -11.41243674 -11.38212143* -11.37937119 -11.37089070* -11.37085172* -11.37080845* -11.36060642 -11.35934395 R: 2.2e-06* 2.6e-06* 2.4e-04 3.1e-06* 1.6e-05 4.0e-06* 3.5e-06* 4.0e-06* 1.9e-05 3.2e-04 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111491* -11.45094757* -11.41243744 -11.38212143* -11.37937119 -11.37089070* -11.37085172* -11.37080845* -11.36060644 -11.35934801 R: 4.5e-07* 4.9e-07* 5.3e-05 9.3e-07* 1.4e-05 1.4e-06* 1.6e-06* 9.2e-07* 1.3e-05 2.3e-04 LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111491* -11.45094757* -11.41243745 -11.38212143* -11.37937119* -11.37089070* -11.37085172* -11.37080845* -11.36060644* -11.35934814 R: 8.5e-08* 1.4e-07* 1.4e-05 3.3e-07* 3.2e-06* 8.0e-07* 8.6e-07* 4.8e-07* 4.1e-06* 7.4e-05 LinDep: 1.7e-15* + Iter: 4 SS: 40 E: -11.53111491* -11.45094757* -11.41243745* -11.38212143* -11.37937119* -11.37089070* -11.37085172* -11.37080845* -11.36060644* -11.35934817 R: 2.6e-08* 4.4e-08* 4.4e-06* 1.5e-07* 2.0e-06* 5.0e-07* 4.4e-07* 2.4e-07* 2.9e-06* 5.2e-05 LinDep: 5.1e-15* + Iter: 5 SS: 50 E: -11.53111491* -11.45094757* -11.41243745* -11.38212143* -11.37937119* -11.37089070* -11.37085172* -11.37080845* -11.36060644* -11.35934819 R: 8.4e-09* 1.6e-08* 2.6e-06* 1.1e-07* 1.2e-06* 3.0e-07* 2.4e-07* 1.3e-07* 2.0e-06* 3.7e-05 LinDep: 4.2e-15* + Iter: 6 SS: 60 E: -11.53111491* -11.45094757* -11.41243745* -11.38212143* -11.37937119* -11.37089070* -11.37085172* -11.37080845* -11.36060644* -11.35934819 R: 2.7e-09* 7.5e-09* 1.1e-06* 4.9e-08* 6.1e-07* 1.6e-07* 1.0e-07* 6.8e-08* 1.1e-06* 1.9e-05 LinDep: 8.2e-15* + Iter: 7 SS: 70 E: -11.53111491* -11.45094757* -11.41243745* -11.38212143* -11.37937119* -11.37089070* -11.37085172* -11.37080845* -11.36060644* -11.35934819* R: 8.3e-10* 3.0e-09* 4.6e-07* 2.3e-08* 4.3e-07* 9.9e-08* 5.1e-08* 4.1e-08* 4.8e-07* 7.5e-06* LinDep: 3.8e-15* + Diagonalization time: 0.321597 seconds + Compute : 0.010524 seconds (47.61 k allocations: 11.162 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094757 2.00000023 + 3 -11.41243745 1.99999998 + 4 -11.38212143 2.00000016 + 5 -11.37937119 0.00001806 + 6 -11.37089070 0.12590537 + 7 -11.37085172 2.00036446 + 8 -11.37080845 5.87445831 + 9 -11.36060644 2.00000019 + 10 -11.35934819 2.00000034 + ==================================================================| + E(Reference): -11.53111491 -11.45094757 -11.41213410 -11.38212142 -11.37937054 -11.37089039 -11.37085115 -11.37080817 -11.36060562 -11.35919555 + E(PT2): -11.53111597 -11.45094923 -11.41253150 -11.38212435 -11.37937510 -11.37089389 -11.37085534 -11.37081165 -11.36061057 -11.35946211 + E(BST): -11.53111491 -11.45094757 -11.41243745 -11.38212143 -11.37937119 -11.37089070 -11.37085172 -11.37080845 -11.36060644 -11.35934819 + + + + + =================================================================== + BST Iteration: 25 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229182 seconds (261.98 k allocations: 115.567 MiB) + Compute : 0.010392 seconds (48.69 k allocations: 11.381 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094757 2.00000023 + 3 -11.41243744 1.99999998 + 4 -11.38212142 2.00000017 + 5 -11.37937118 0.00001795 + 6 -11.37089069 0.12590524 + 7 -11.37085172 2.00036446 + 8 -11.37080845 5.87445833 + 9 -11.36060634 2.00000019 + 10 -11.35934814 2.00000033 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.316809 seconds (668.24 k allocations: 1.262 GiB, 13.30% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13413 → 13337 + Iter: 2 13337 → 13293 + Iter: 3 13293 → 13293 + Compute Compressed FOIS: 1.340815 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.340815 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13293 + Compute : 0.621439 seconds 6.41e-01 Gb + Compute : 0.004128 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00039684 + State 4: E(PT2) corr: -0.00000293 + State 5: E(PT2) corr: -0.00000458 + State 6: E(PT2) corr: -0.00000349 + State 7: E(PT2) corr: -0.00000416 + State 8: E(PT2) corr: -0.00000346 + State 9: E(PT2) corr: -0.00000638 + State 10: E(PT2) corr: -0.00026233 + Root E(0) E(2) + 1 -11.53111491 -11.53111597 + 2 -11.45094757 -11.45094923 + 3 -11.41243744 -11.41283429 + 4 -11.38212142 -11.38212435 + 5 -11.37937118 -11.37937576 + 6 -11.37089069 -11.37089418 + 7 -11.37085172 -11.37085588 + 8 -11.37080845 -11.37081190 + 9 -11.36060634 -11.36061271 + 10 -11.35934814 -11.35961048 + ......................................................................................| + Total time spent building PT1: 0.865090 seconds + FOIS compressed from: 13293 → 13167 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 992 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015190 seconds + |== BST CI ======================================================== + Solve CI with # variables: 992 + Cache Hamiltonian: 0.178241 seconds (93.00 k allocations: 57.547 MiB) + Iter: 1 SS: 10 E: -11.53111491* -11.45094758* -11.41274117 -11.38212142* -11.37937184 -11.37089099* -11.37085226* -11.37080871* -11.36060763 -11.35949717 R: 2.2e-06* 2.7e-06* 6.1e-04 5.3e-06* 1.6e-05 3.9e-06* 6.7e-06* 4.2e-06* 4.7e-05 6.7e-04 LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111491* -11.45094758* -11.41274595 -11.38212143* -11.37937184 -11.37089099* -11.37085226* -11.37080871* -11.36060772 -11.35951545 R: 4.4e-07* 4.9e-07* 1.0e-04 1.5e-06* 1.6e-05 1.4e-06* 2.5e-06* 9.4e-07* 2.5e-05 3.6e-04 LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111491* -11.45094758* -11.41274598 -11.38212143* -11.37937185* -11.37089099* -11.37085226* -11.37080871* -11.36060772* -11.35951579 R: 8.7e-08* 1.5e-07* 2.4e-05 5.5e-07* 3.6e-06* 8.1e-07* 1.1e-06* 4.4e-07* 7.8e-06* 1.2e-04 LinDep: 4.7e-15* + Iter: 4 SS: 40 E: -11.53111491* -11.45094758* -11.41274598* -11.38212143* -11.37937185* -11.37089099* -11.37085226* -11.37080871* -11.36060772* -11.35951588 R: 2.8e-08* 4.4e-08* 9.6e-06* 2.9e-07* 2.0e-06* 5.0e-07* 6.0e-07* 2.2e-07* 5.8e-06* 8.9e-05 LinDep: 2.9e-15* + Iter: 5 SS: 50 E: -11.53111491* -11.45094758* -11.41274598* -11.38212143* -11.37937185* -11.37089099* -11.37085226* -11.37080871* -11.36060772* -11.35951593 R: 9.3e-09* 1.6e-08* 4.9e-06* 2.0e-07* 1.3e-06* 2.8e-07* 3.8e-07* 1.2e-07* 3.7e-06* 5.9e-05 LinDep: 1.3e-15* + Iter: 6 SS: 60 E: -11.53111491* -11.45094758* -11.41274598* -11.38212143* -11.37937185* -11.37089099* -11.37085226* -11.37080871* -11.36060772* -11.35951595 R: 3.2e-09* 8.0e-09* 2.1e-06* 9.0e-08* 6.6e-07* 1.7e-07* 1.7e-07* 6.5e-08* 1.7e-06* 2.6e-05 LinDep: 2.0e-15* + Iter: 7 SS: 70 E: -11.53111491* -11.45094758* -11.41274598* -11.38212143* -11.37937185* -11.37089099* -11.37085226* -11.37080871* -11.36060772* -11.35951595* R: 9.0e-10* 3.1e-09* 1.1e-06* 4.9e-08* 4.3e-07* 1.0e-07* 9.1e-08* 3.7e-08* 7.2e-07* 9.6e-06* LinDep: 9.3e-15* + Diagonalization time: 0.311604 seconds + Compute : 0.010122 seconds (47.76 k allocations: 11.170 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094758 2.00000023 + 3 -11.41274598 1.99999999 + 4 -11.38212143 2.00000016 + 5 -11.37937185 0.00001836 + 6 -11.37089099 0.12028646 + 7 -11.37085226 2.00035649 + 8 -11.37080871 5.88006915 + 9 -11.36060772 2.00000019 + 10 -11.35951595 2.00000034 + ==================================================================| + E(Reference): -11.53111491 -11.45094757 -11.41243744 -11.38212142 -11.37937118 -11.37089069 -11.37085172 -11.37080845 -11.36060634 -11.35934814 + E(PT2): -11.53111597 -11.45094923 -11.41283429 -11.38212435 -11.37937576 -11.37089418 -11.37085588 -11.37081190 -11.36061271 -11.35961048 + E(BST): -11.53111491 -11.45094758 -11.41274598 -11.38212143 -11.37937185 -11.37089099 -11.37085226 -11.37080871 -11.36060772 -11.35951595 + + + + + =================================================================== + BST Iteration: 26 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 992 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.221363 seconds (267.96 k allocations: 115.846 MiB) + Compute : 0.010151 seconds (48.32 k allocations: 11.365 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094757 2.00000023 + 3 -11.41274598 1.99999999 + 4 -11.38212142 2.00000016 + 5 -11.37937183 0.00001825 + 6 -11.37089099 0.12028634 + 7 -11.37085226 2.00035649 + 8 -11.37080871 5.88006918 + 9 -11.36060761 2.00000018 + 10 -11.35951589 2.00000033 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.552975 seconds (669.69 k allocations: 1.262 GiB, 25.02% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13317 → 13241 + Iter: 2 13241 → 13197 + Iter: 3 13197 → 13197 + Compute Compressed FOIS: 1.577017 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.577017 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13197 + Compute : 0.604248 seconds 6.18e-01 Gb + Compute : 0.004163 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000106 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00039757 + State 4: E(PT2) corr: -0.00000293 + State 5: E(PT2) corr: -0.00000459 + State 6: E(PT2) corr: -0.00000348 + State 7: E(PT2) corr: -0.00000414 + State 8: E(PT2) corr: -0.00000344 + State 9: E(PT2) corr: -0.00006589 + State 10: E(PT2) corr: -0.00025887 + Root E(0) E(2) + 1 -11.53111491 -11.53111597 + 2 -11.45094757 -11.45094923 + 3 -11.41274598 -11.41314355 + 4 -11.38212142 -11.38212435 + 5 -11.37937183 -11.37937642 + 6 -11.37089099 -11.37089446 + 7 -11.37085226 -11.37085640 + 8 -11.37080871 -11.37081215 + 9 -11.36060761 -11.36067350 + 10 -11.35951589 -11.35977476 + ......................................................................................| + Total time spent building PT1: 0.846648 seconds + FOIS compressed from: 13197 → 13071 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 993 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015195 seconds + |== BST CI ======================================================== + Solve CI with # variables: 993 + Cache Hamiltonian: 0.181220 seconds (84.21 k allocations: 39.323 MiB) + Iter: 1 SS: 10 E: -11.53111491* -11.45094758* -11.41284767 -11.38212141 -11.37937250 -11.37089128* -11.37085279 -11.37080897* -11.36060787 -11.35943231 R: 2.9e-06* 5.7e-06* 2.7e-02 2.1e-04 1.7e-05 5.0e-06* 2.5e-04 5.9e-06* 1.8e-03 2.5e-02 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111491* -11.45094758* -11.41764895 -11.38212178 -11.37937250 -11.37089128* -11.37085363 -11.37080897* -11.36472570 -11.36060051 R: 5.3e-07* 7.8e-07* 1.3e-03 1.7e-05 1.9e-05 1.7e-06* 3.8e-05 1.4e-06* 2.4e-03 4.8e-05 LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111491* -11.45094758* -11.41765380 -11.38212178* -11.37937250* -11.37089128* -11.37085364 -11.37080897* -11.36474209 -11.36060052 R: 1.1e-07* 2.4e-07* 4.6e-04 5.7e-06* 4.7e-06* 9.7e-07* 1.3e-05 6.2e-07* 8.3e-04 1.6e-05 LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111491* -11.45094758* -11.41765479 -11.38212178* -11.37937250* -11.37089128* -11.37085364 -11.37080897* -11.36474660 -11.36060052 R: 3.7e-08* 7.1e-08* 2.6e-04 4.1e-06* 2.1e-06* 5.5e-07* 1.0e-05 2.7e-07* 7.1e-04 1.4e-05 LinDep: 2.2e-16* + Iter: 5 SS: 50 E: -11.53111491* -11.45094758* -11.41765505 -11.38212178* -11.37937250* -11.37089128* -11.37085364* -11.37080897* -11.36475018 -11.36060052 R: 1.2e-08* 2.6e-08* 1.0e-04 2.2e-06* 1.4e-06* 3.3e-07* 6.3e-06* 1.3e-07* 4.9e-04 1.1e-05 LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111491* -11.45094758* -11.41765509 -11.38212178* -11.37937250* -11.37089128* -11.37085364* -11.37080897* -11.36475168 -11.36060052* R: 4.5e-09* 9.9e-09* 3.2e-05 9.9e-07* 7.7e-07* 2.0e-07* 3.2e-06* 7.0e-08* 2.7e-04 6.5e-06* LinDep: 5.6e-16* + Iter: 7 SS: 70 E: -11.53111491* -11.45094758* -11.41765510* -11.38212178* -11.37937250* -11.37089128* -11.37085364* -11.37080897* -11.36475201 -11.36060052* R: 1.4e-09* 3.8e-09* 8.2e-06* 3.2e-07* 4.6e-07* 1.2e-07* 1.2e-06* 4.5e-08* 1.0e-04 2.9e-06* LinDep: 6.0e-15* + Iter: 8 SS: 80 E: -11.53111491* -11.45094758* -11.41765510* -11.38212178* -11.37937250* -11.37089128* -11.37085364* -11.37080897* -11.36475207 -11.36060052* R: 5.1e-10* 1.4e-09* 3.2e-06* 1.8e-07* 3.9e-07* 9.1e-08* 8.0e-07* 3.6e-08* 8.4e-05 2.6e-06* LinDep: 3.3e-15* + Iter: 9 SS: 90 E: -11.53111491* -11.45094758* -11.41765510* -11.38212178* -11.37937250* -11.37089128* -11.37085364* -11.37080897* -11.36475212 -11.36060052* R: 1.7e-10* 5.8e-10* 1.2e-06* 8.9e-08* 2.9e-07* 6.0e-08* 4.8e-07* 2.7e-08* 6.0e-05 2.3e-06* LinDep: 5.8e-15* + Iter: 10 SS: 100 E: -11.53111491* -11.45094758* -11.41765510* -11.38212178* -11.37937250* -11.37089128* -11.37085364* -11.37080897* -11.36475214 -11.36060052* R: 5.1e-11* 2.3e-10* 3.6e-07* 2.1e-08* 1.2e-07* 3.4e-08* 1.3e-07* 2.2e-08* 1.8e-05 7.8e-07* LinDep: 5.1e-15* + Iter: 11 SS: 110 E: -11.53111491* -11.45094758* -11.41765510* -11.38212178* -11.37937250* -11.37089128* -11.37085364* -11.37080897* -11.36475214* -11.36060052* R: 1.8e-11* 7.3e-11* 1.3e-07* 8.7e-09* 5.3e-08* 2.9e-08* 5.7e-08* 1.9e-08* 6.7e-06* 3.1e-07* LinDep: 4.9e-15* + Diagonalization time: 0.508627 seconds + Compute : 0.010539 seconds (47.33 k allocations: 11.179 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094758 2.00000022 + 3 -11.41765510 1.99999975 + 4 -11.38212178 2.00000016 + 5 -11.37937250 0.00001875 + 6 -11.37089128 0.11516125 + 7 -11.37085364 2.00034781 + 8 -11.37080897 5.88518734 + 9 -11.36475214 2.00000030 + 10 -11.36060052 2.00000018 + ==================================================================| + E(Reference): -11.53111491 -11.45094757 -11.41274598 -11.38212142 -11.37937183 -11.37089099 -11.37085226 -11.37080871 -11.36060761 -11.35951589 + E(PT2): -11.53111597 -11.45094923 -11.41314355 -11.38212435 -11.37937642 -11.37089446 -11.37085640 -11.37081215 -11.36067350 -11.35977476 + E(BST): -11.53111491 -11.45094758 -11.41765510 -11.38212178 -11.37937250 -11.37089128 -11.37085364 -11.37080897 -11.36475214 -11.36060052 + + + + + =================================================================== + BST Iteration: 27 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 993 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223059 seconds (271.91 k allocations: 116.032 MiB) + Compute : 0.021494 seconds (49.62 k allocations: 11.422 MiB) + Root Energy S2 + 1 -11.53111491 0.00000144 + 2 -11.45094758 2.00000022 + 3 -11.41765510 1.99999975 + 4 -11.38212178 2.00000016 + 5 -11.37937249 0.00001865 + 6 -11.37089128 0.11516119 + 7 -11.37085363 2.00034781 + 8 -11.37080897 5.88518737 + 9 -11.36475209 2.00000030 + 10 -11.36060045 2.00000018 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.338247 seconds (670.17 k allocations: 1.262 GiB, 13.01% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13290 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.362705 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.362705 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.624624 seconds 6.21e-01 Gb + Compute : 0.004151 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000106 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00046584 + State 4: E(PT2) corr: -0.00000306 + State 5: E(PT2) corr: -0.00000460 + State 6: E(PT2) corr: -0.00000348 + State 7: E(PT2) corr: -0.00000674 + State 8: E(PT2) corr: -0.00000345 + State 9: E(PT2) corr: -0.00084794 + State 10: E(PT2) corr: -0.00000410 + Root E(0) E(2) + 1 -11.53111491 -11.53111597 + 2 -11.45094758 -11.45094924 + 3 -11.41765510 -11.41812093 + 4 -11.38212178 -11.38212484 + 5 -11.37937249 -11.37937709 + 6 -11.37089128 -11.37089477 + 7 -11.37085363 -11.37086038 + 8 -11.37080897 -11.37081242 + 9 -11.36475209 -11.36560003 + 10 -11.36060045 -11.36060455 + ......................................................................................| + Total time spent building PT1: 0.862255 seconds + FOIS compressed from: 13169 → 13071 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 985 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016814 seconds + |== BST CI ======================================================== + Solve CI with # variables: 985 + Cache Hamiltonian: 0.183663 seconds (98.62 k allocations: 92.371 MiB) + Iter: 1 SS: 10 E: -11.53111492 -11.45094759 -11.41781528 -11.38212176 -11.37937314 -11.37089164 -11.37085424 -11.37080927 -11.36470884 -11.36060040 R: 1.8e-05 1.8e-05 1.7e-02 1.4e-04 2.7e-05 3.5e-05 3.3e-04 3.2e-05 1.8e-02 3.9e-04 LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111492* -11.45094759* -11.41994926 -11.38212196 -11.37937314 -11.37089164* -11.37085631 -11.37080927* -11.36790815 -11.36060126 R: 2.8e-06* 3.6e-06* 1.0e-03 1.3e-05 1.7e-05 6.7e-06* 5.8e-05 5.9e-06* 1.7e-03 3.5e-05 LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111492* -11.45094759* -11.41995275 -11.38212196* -11.37937315 -11.37089164* -11.37085632 -11.37080927* -11.36792324 -11.36060126 R: 6.4e-07* 1.4e-06* 4.3e-04 6.9e-06* 1.3e-05 2.2e-06* 3.9e-05 1.9e-06* 1.2e-03 3.4e-05 LinDep: 2.4e-15* + Iter: 4 SS: 40 E: -11.53111492* -11.45094759* -11.41995333 -11.38212196* -11.37937315* -11.37089164* -11.37085633 -11.37080927* -11.36792929 -11.36060127 R: 2.1e-07* 4.3e-07* 1.7e-04 3.1e-06* 4.7e-06* 1.1e-06* 1.7e-05 9.2e-07* 5.4e-04 1.5e-05 LinDep: 2.9e-15* + Iter: 5 SS: 50 E: -11.53111492* -11.45094759* -11.41995344 -11.38212196* -11.37937315* -11.37089164* -11.37085633 -11.37080927* -11.36793076 -11.36060127* R: 6.8e-08* 1.6e-07* 9.7e-05 2.3e-06* 2.1e-06* 6.5e-07* 1.4e-05 6.0e-07* 4.0e-04 7.9e-06* LinDep: 2.0e-15* + Iter: 6 SS: 60 E: -11.53111492* -11.45094759* -11.41995348 -11.38212196* -11.37937315* -11.37089164* -11.37085633* -11.37080927* -11.36793161 -11.36060127* R: 2.4e-08* 6.1e-08* 3.7e-05 1.2e-06* 1.2e-06* 3.7e-07* 7.6e-06* 3.5e-07* 2.3e-04 4.5e-06* LinDep: 8.9e-16* + Iter: 7 SS: 70 E: -11.53111492* -11.45094759* -11.41995348 -11.38212196* -11.37937315* -11.37089164* -11.37085633* -11.37080927* -11.36793187 -11.36060127* R: 9.4e-09* 2.6e-08* 1.0e-05 4.4e-07* 7.2e-07* 2.0e-07* 3.1e-06* 1.8e-07* 9.8e-05 2.4e-06* LinDep: 8.9e-16* + Iter: 8 SS: 80 E: -11.53111492* -11.45094759* -11.41995348* -11.38212196* -11.37937315* -11.37089164* -11.37085633* -11.37080927* -11.36793191 -11.36060127* R: 3.9e-09* 1.1e-08* 2.9e-06* 1.8e-07* 4.3e-07* 1.3e-07* 1.5e-06* 1.3e-07* 5.8e-05 2.0e-06* LinDep: 5.8e-15* + Iter: 9 SS: 90 E: -11.53111492* -11.45094759* -11.41995348* -11.38212196* -11.37937315* -11.37089164* -11.37085633* -11.37080927* -11.36793193 -11.36060127* R: 1.2e-09* 4.0e-09* 1.1e-06* 9.1e-08* 2.4e-07* 8.2e-08* 9.3e-07* 7.8e-08* 3.8e-05 1.5e-06* LinDep: 2.1e-15* + Iter: 10 SS: 100 E: -11.53111492* -11.45094759* -11.41995348* -11.38212196* -11.37937315* -11.37089164* -11.37085633* -11.37080927* -11.36793194 -11.36060127* R: 3.8e-10* 1.2e-09* 2.9e-07* 2.6e-08* 1.8e-07* 4.6e-08* 2.7e-07* 4.3e-08* 1.2e-05 5.4e-07* LinDep: 4.4e-16* + Iter: 11 SS: 110 E: -11.53111492* -11.45094759* -11.41995348* -11.38212196* -11.37937315* -11.37089164* -11.37085633* -11.37080927* -11.36793194* -11.36060127* R: 1.2e-10* 4.2e-10* 1.1e-07* 1.0e-08* 1.2e-07* 3.2e-08* 1.0e-07* 2.7e-08* 3.8e-06* 2.1e-07* LinDep: 2.4e-15* + Diagonalization time: 0.506736 seconds + Compute : 0.009870 seconds (49.14 k allocations: 11.165 MiB) + Root Energy S2 + 1 -11.53111492 0.00000143 + 2 -11.45094759 2.00000020 + 3 -11.41995348 1.99999992 + 4 -11.38212196 2.00000016 + 5 -11.37937315 0.00001707 + 6 -11.37089164 0.10995218 + 7 -11.37085633 2.00033964 + 8 -11.37080927 5.89038788 + 9 -11.36793194 2.00000076 + 10 -11.36060127 2.00000017 + ==================================================================| + E(Reference): -11.53111491 -11.45094758 -11.41765510 -11.38212178 -11.37937249 -11.37089128 -11.37085363 -11.37080897 -11.36475209 -11.36060045 + E(PT2): -11.53111597 -11.45094924 -11.41812093 -11.38212484 -11.37937709 -11.37089477 -11.37086038 -11.37081242 -11.36560003 -11.36060455 + E(BST): -11.53111492 -11.45094759 -11.41995348 -11.38212196 -11.37937315 -11.37089164 -11.37085633 -11.37080927 -11.36793194 -11.36060127 + + + + + =================================================================== + BST Iteration: 28 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 985 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.409941 seconds (269.03 k allocations: 115.893 MiB, 45.52% gc time) + Compute : 0.009550 seconds (43.15 k allocations: 9.094 MiB) + Root Energy S2 + 1 -11.53111492 0.00000143 + 2 -11.45094759 2.00000020 + 3 -11.41995348 1.99999992 + 4 -11.38212196 2.00000016 + 5 -11.37937315 0.00001707 + 6 -11.37089164 0.10995218 + 7 -11.37085633 2.00033964 + 8 -11.37080927 5.89038788 + 9 -11.36793194 2.00000076 + 10 -11.36060127 2.00000017 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.150029 seconds (664.30 k allocations: 1.223 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.174200 seconds 1.34e+00 Gb + Total time spent building FOIS: 1.174200 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.604218 seconds 6.20e-01 Gb + Compute : 0.004303 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000105 + State 2: E(PT2) corr: -0.00000165 + State 3: E(PT2) corr: -0.00035895 + State 4: E(PT2) corr: -0.00000289 + State 5: E(PT2) corr: -0.00000460 + State 6: E(PT2) corr: -0.00000343 + State 7: E(PT2) corr: -0.00000428 + State 8: E(PT2) corr: -0.00000340 + State 9: E(PT2) corr: -0.00016655 + State 10: E(PT2) corr: -0.00000326 + Root E(0) E(2) + 1 -11.53111492 -11.53111598 + 2 -11.45094759 -11.45094924 + 3 -11.41995348 -11.42031243 + 4 -11.38212196 -11.38212485 + 5 -11.37937315 -11.37937775 + 6 -11.37089164 -11.37089507 + 7 -11.37085633 -11.37086061 + 8 -11.37080927 -11.37081267 + 9 -11.36793194 -11.36809849 + 10 -11.36060127 -11.36060453 + ......................................................................................| + Total time spent building PT1: 0.850991 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 984 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016342 seconds + |== BST CI ======================================================== + Solve CI with # variables: 984 + Cache Hamiltonian: 0.186268 seconds (99.19 k allocations: 92.185 MiB) + Iter: 1 SS: 10 E: -11.53111493 -11.45094760 -11.42023103 -11.38212197 -11.37937380 -11.37089197 -11.37085698 -11.37080954 -11.36803293 -11.36060132 R: 1.2e-05 1.2e-05 7.7e-05 1.4e-05 2.3e-05 2.2e-05 1.5e-05 2.4e-05 1.7e-04 1.8e-05 LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111493* -11.45094760* -11.42023105 -11.38212197* -11.37937380 -11.37089197* -11.37085698* -11.37080955* -11.36803310 -11.36060132* R: 2.0e-06* 2.3e-06* 4.0e-05 3.6e-06* 1.8e-05 4.1e-06* 4.1e-06* 4.2e-06* 1.3e-04 7.1e-06* LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111493* -11.45094760* -11.42023106 -11.38212197* -11.37937380 -11.37089197* -11.37085698* -11.37080955* -11.36803329 -11.36060132* R: 4.8e-07* 7.5e-07* 2.1e-05 1.5e-06* 1.1e-05 1.5e-06* 3.4e-06* 1.3e-06* 1.5e-04 6.8e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111493* -11.45094760* -11.42023106* -11.38212197* -11.37937380* -11.37089197* -11.37085698* -11.37080955* -11.36803336 -11.36060132* R: 1.3e-07* 2.6e-07* 6.7e-06* 7.1e-07* 3.4e-06* 7.8e-07* 1.4e-06* 5.4e-07* 4.8e-05 3.4e-06* LinDep: 1.3e-15* + Iter: 5 SS: 50 E: -11.53111493* -11.45094760* -11.42023106* -11.38212197* -11.37937380* -11.37089197* -11.37085698* -11.37080955* -11.36803336 -11.36060132* R: 5.0e-08* 9.8e-08* 2.8e-06* 4.2e-07* 1.8e-06* 5.0e-07* 8.8e-07* 2.7e-07* 2.2e-05 1.8e-06* LinDep: 2.9e-15* + Iter: 6 SS: 60 E: -11.53111493* -11.45094760* -11.42023106* -11.38212197* -11.37937380* -11.37089197* -11.37085698* -11.37080955* -11.36803337 -11.36060132* R: 2.0e-08* 4.0e-08* 1.6e-06* 2.4e-07* 1.1e-06* 3.5e-07* 6.3e-07* 1.6e-07* 1.2e-05 1.0e-06* LinDep: 8.9e-16* + Iter: 7 SS: 70 E: -11.53111493* -11.45094760* -11.42023106* -11.38212197* -11.37937380* -11.37089197* -11.37085698* -11.37080955* -11.36803337* -11.36060132* R: 7.6e-09* 1.6e-08* 6.6e-07* 1.6e-07* 6.2e-07* 2.1e-07* 4.4e-07* 8.6e-08* 8.5e-06* 5.7e-07* LinDep: 3.1e-15* + Diagonalization time: 0.308533 seconds + Compute : 0.010145 seconds (48.99 k allocations: 11.129 MiB) + Root Energy S2 + 1 -11.53111493 0.00000144 + 2 -11.45094760 2.00000020 + 3 -11.42023106 1.99999992 + 4 -11.38212197 2.00000016 + 5 -11.37937380 0.00001706 + 6 -11.37089197 0.10498980 + 7 -11.37085698 2.00033175 + 8 -11.37080955 5.89534216 + 9 -11.36803337 2.00000078 + 10 -11.36060132 2.00000016 + ==================================================================| + E(Reference): -11.53111492 -11.45094759 -11.41995348 -11.38212196 -11.37937315 -11.37089164 -11.37085633 -11.37080927 -11.36793194 -11.36060127 + E(PT2): -11.53111598 -11.45094924 -11.42031243 -11.38212485 -11.37937775 -11.37089507 -11.37086061 -11.37081267 -11.36809849 -11.36060453 + E(BST): -11.53111493 -11.45094760 -11.42023106 -11.38212197 -11.37937380 -11.37089197 -11.37085698 -11.37080955 -11.36803337 -11.36060132 + + + + + =================================================================== + BST Iteration: 29 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 984 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.230941 seconds (272.93 k allocations: 116.088 MiB) + Compute : 0.010356 seconds (49.33 k allocations: 11.411 MiB) + Root Energy S2 + 1 -11.53111493 0.00000144 + 2 -11.45094760 2.00000020 + 3 -11.42023106 1.99999992 + 4 -11.38212197 2.00000016 + 5 -11.37937380 0.00001706 + 6 -11.37089197 0.10498980 + 7 -11.37085698 2.00033175 + 8 -11.37080955 5.89534216 + 9 -11.36803337 2.00000078 + 10 -11.36060132 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.655832 seconds (669.60 k allocations: 1.261 GiB, 25.48% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.680363 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.680363 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.609849 seconds 6.22e-01 Gb + Compute : 0.004353 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000104 + State 2: E(PT2) corr: -0.00000164 + State 3: E(PT2) corr: -0.00035767 + State 4: E(PT2) corr: -0.00000289 + State 5: E(PT2) corr: -0.00000462 + State 6: E(PT2) corr: -0.00000337 + State 7: E(PT2) corr: -0.00000422 + State 8: E(PT2) corr: -0.00000335 + State 9: E(PT2) corr: -0.00014442 + State 10: E(PT2) corr: -0.00000322 + Root E(0) E(2) + 1 -11.53111493 -11.53111598 + 2 -11.45094760 -11.45094924 + 3 -11.42023106 -11.42058873 + 4 -11.38212197 -11.38212486 + 5 -11.37937380 -11.37937842 + 6 -11.37089197 -11.37089534 + 7 -11.37085698 -11.37086120 + 8 -11.37080955 -11.37081290 + 9 -11.36803337 -11.36817779 + 10 -11.36060132 -11.36060454 + ......................................................................................| + Total time spent building PT1: 0.846844 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 984 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.017429 seconds + |== BST CI ======================================================== + Solve CI with # variables: 984 + Cache Hamiltonian: 0.181055 seconds (72.61 k allocations: 90.940 MiB) + Iter: 1 SS: 10 E: -11.53111494* -11.45094760* -11.42050742 -11.38212199 -11.37937445 -11.37089226 -11.37085758 -11.37080979 -11.36811402 -11.36060134 R: 8.7e-06* 9.2e-06* 9.4e-05 1.1e-05 2.1e-05 1.4e-05 1.0e-05 1.6e-05 8.1e-05 1.4e-05 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111494* -11.45094760* -11.42050749 -11.38212199* -11.37937445 -11.37089226* -11.37085758* -11.37080979* -11.36811409 -11.36060135* R: 1.7e-06* 1.8e-06* 7.3e-05 2.6e-06* 1.9e-05 2.7e-06* 3.0e-06* 2.8e-06* 9.1e-05 5.3e-06* LinDep: 3.1e-15* + Iter: 3 SS: 30 E: -11.53111494* -11.45094760* -11.42050751 -11.38212199* -11.37937445* -11.37089226* -11.37085758* -11.37080979* -11.36811412 -11.36060135* R: 3.9e-07* 5.0e-07* 1.6e-05 9.4e-07* 9.0e-06* 1.0e-06* 1.1e-06* 9.0e-07* 3.3e-05 2.4e-06* LinDep: 2.7e-15* + Iter: 4 SS: 40 E: -11.53111494* -11.45094760* -11.42050751* -11.38212199* -11.37937446* -11.37089226* -11.37085758* -11.37080979* -11.36811413 -11.36060135* R: 1.1e-07* 1.8e-07* 5.7e-06* 4.6e-07* 3.2e-06* 6.0e-07* 7.3e-07* 3.8e-07* 1.8e-05 1.6e-06* LinDep: 3.1e-15* + Iter: 5 SS: 50 E: -11.53111494* -11.45094760* -11.42050751* -11.38212199* -11.37937446* -11.37089226* -11.37085758* -11.37080979* -11.36811413 -11.36060135* R: 3.8e-08* 7.2e-08* 2.9e-06* 2.5e-07* 1.7e-06* 4.5e-07* 6.2e-07* 2.0e-07* 1.4e-05 1.0e-06* LinDep: 3.3e-15* + Iter: 6 SS: 60 E: -11.53111494* -11.45094760* -11.42050751* -11.38212199* -11.37937446* -11.37089226* -11.37085758* -11.37080979* -11.36811413* -11.36060135* R: 1.4e-08* 3.0e-08* 1.5e-06* 1.5e-07* 1.1e-06* 3.2e-07* 4.9e-07* 1.2e-07* 7.5e-06* 6.1e-07* LinDep: 1.1e-15* + Diagonalization time: 0.259870 seconds + Compute : 0.010000 seconds (42.82 k allocations: 10.844 MiB) + Root Energy S2 + 1 -11.53111494 0.00000145 + 2 -11.45094760 2.00000019 + 3 -11.42050751 1.99999992 + 4 -11.38212199 2.00000016 + 5 -11.37937446 0.00001693 + 6 -11.37089226 0.10044804 + 7 -11.37085758 2.00032447 + 8 -11.37080979 5.89987605 + 9 -11.36811413 2.00000079 + 10 -11.36060135 2.00000016 + ==================================================================| + E(Reference): -11.53111493 -11.45094760 -11.42023106 -11.38212197 -11.37937380 -11.37089197 -11.37085698 -11.37080955 -11.36803337 -11.36060132 + E(PT2): -11.53111598 -11.45094924 -11.42058873 -11.38212486 -11.37937842 -11.37089534 -11.37086120 -11.37081290 -11.36817779 -11.36060454 + E(BST): -11.53111494 -11.45094760 -11.42050751 -11.38212199 -11.37937446 -11.37089226 -11.37085758 -11.37080979 -11.36811413 -11.36060135 + + + + + =================================================================== + BST Iteration: 30 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 984 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222641 seconds (242.11 k allocations: 114.606 MiB) + Compute : 0.009944 seconds (43.39 k allocations: 11.123 MiB) + Root Energy S2 + 1 -11.53111494 0.00000145 + 2 -11.45094760 2.00000019 + 3 -11.42050751 1.99999992 + 4 -11.38212199 2.00000016 + 5 -11.37937446 0.00001693 + 6 -11.37089226 0.10044804 + 7 -11.37085758 2.00032447 + 8 -11.37080979 5.89987605 + 9 -11.36811413 2.00000079 + 10 -11.36060135 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.330322 seconds (662.19 k allocations: 1.261 GiB, 12.06% gc time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.355797 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.355797 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.592721 seconds 6.18e-01 Gb + Compute : 0.004162 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000104 + State 2: E(PT2) corr: -0.00000164 + State 3: E(PT2) corr: -0.00035594 + State 4: E(PT2) corr: -0.00000288 + State 5: E(PT2) corr: -0.00000463 + State 6: E(PT2) corr: -0.00000334 + State 7: E(PT2) corr: -0.00000421 + State 8: E(PT2) corr: -0.00000333 + State 9: E(PT2) corr: -0.00013694 + State 10: E(PT2) corr: -0.00000321 + Root E(0) E(2) + 1 -11.53111494 -11.53111598 + 2 -11.45094760 -11.45094925 + 3 -11.42050751 -11.42086345 + 4 -11.38212199 -11.38212487 + 5 -11.37937446 -11.37937908 + 6 -11.37089226 -11.37089561 + 7 -11.37085758 -11.37086179 + 8 -11.37080979 -11.37081312 + 9 -11.36811413 -11.36825107 + 10 -11.36060135 -11.36060456 + ......................................................................................| + Total time spent building PT1: 0.829235 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 984 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.018001 seconds + |== BST CI ======================================================== + Solve CI with # variables: 984 + Cache Hamiltonian: 0.181842 seconds (72.29 k allocations: 90.900 MiB) + Iter: 1 SS: 10 E: -11.53111494* -11.45094761* -11.42078129 -11.38212200* -11.37937511 -11.37089255* -11.37085817* -11.37081002 -11.36818811 -11.36060136 R: 6.7e-06* 7.8e-06* 1.0e-04 9.5e-06* 1.9e-05 9.8e-06* 7.9e-06* 1.1e-05 5.6e-05 1.2e-05 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111494* -11.45094761* -11.42078139 -11.38212200* -11.37937511 -11.37089255* -11.37085817* -11.37081002* -11.36818815 -11.36060136* R: 1.3e-06* 1.4e-06* 7.1e-05 2.2e-06* 2.0e-05 2.3e-06* 2.8e-06* 2.1e-06* 6.3e-05 4.1e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111494* -11.45094761* -11.42078141 -11.38212200* -11.37937511* -11.37089255* -11.37085817* -11.37081002* -11.36818816 -11.36060136* R: 2.9e-07* 3.8e-07* 1.8e-05 7.5e-07* 7.8e-06* 8.7e-07* 9.8e-07* 6.9e-07* 2.2e-05 1.7e-06* LinDep: 3.3e-15* + Iter: 4 SS: 40 E: -11.53111494* -11.45094761* -11.42078141* -11.38212200* -11.37937511* -11.37089255* -11.37085817* -11.37081002* -11.36818816 -11.36060136* R: 8.2e-08* 1.4e-07* 5.7e-06* 3.8e-07* 2.7e-06* 6.0e-07* 6.4e-07* 3.3e-07* 1.4e-05 1.1e-06* LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111494* -11.45094761* -11.42078141* -11.38212200* -11.37937511* -11.37089255* -11.37085817* -11.37081002* -11.36818817* -11.36060136* R: 2.6e-08* 5.4e-08* 2.8e-06* 1.9e-07* 1.5e-06* 4.3e-07* 4.8e-07* 1.9e-07* 9.9e-06* 7.3e-07* LinDep: 2.9e-15* + Diagonalization time: 0.219343 seconds + Compute : 0.009734 seconds (42.83 k allocations: 10.844 MiB) + Root Energy S2 + 1 -11.53111494 0.00000145 + 2 -11.45094761 2.00000019 + 3 -11.42078141 1.99999991 + 4 -11.38212200 2.00000016 + 5 -11.37937511 0.00001681 + 6 -11.37089255 0.09595192 + 7 -11.37085817 2.00031705 + 8 -11.37081002 5.90436508 + 9 -11.36818817 2.00000080 + 10 -11.36060136 2.00000016 + ==================================================================| + E(Reference): -11.53111494 -11.45094760 -11.42050751 -11.38212199 -11.37937446 -11.37089226 -11.37085758 -11.37080979 -11.36811413 -11.36060135 + E(PT2): -11.53111598 -11.45094925 -11.42086345 -11.38212487 -11.37937908 -11.37089561 -11.37086179 -11.37081312 -11.36825107 -11.36060456 + E(BST): -11.53111494 -11.45094761 -11.42078141 -11.38212200 -11.37937511 -11.37089255 -11.37085817 -11.37081002 -11.36818817 -11.36060136 + + + + + =================================================================== + BST Iteration: 31 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 984 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228391 seconds (242.87 k allocations: 114.643 MiB) + Compute : 0.009770 seconds (43.50 k allocations: 11.128 MiB) + Root Energy S2 + 1 -11.53111494 0.00000145 + 2 -11.45094761 2.00000019 + 3 -11.42078141 1.99999991 + 4 -11.38212200 2.00000016 + 5 -11.37937511 0.00001681 + 6 -11.37089255 0.09595192 + 7 -11.37085817 2.00031705 + 8 -11.37081002 5.90436508 + 9 -11.36818817 2.00000080 + 10 -11.36060136 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.541286 seconds (662.61 k allocations: 1.261 GiB, 23.90% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.565399 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.565399 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.601901 seconds 6.18e-01 Gb + Compute : 0.004313 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000164 + State 3: E(PT2) corr: -0.00035410 + State 4: E(PT2) corr: -0.00000288 + State 5: E(PT2) corr: -0.00000464 + State 6: E(PT2) corr: -0.00000332 + State 7: E(PT2) corr: -0.00000420 + State 8: E(PT2) corr: -0.00000331 + State 9: E(PT2) corr: -0.00013412 + State 10: E(PT2) corr: -0.00000321 + Root E(0) E(2) + 1 -11.53111494 -11.53111598 + 2 -11.45094761 -11.45094925 + 3 -11.42078141 -11.42113550 + 4 -11.38212200 -11.38212488 + 5 -11.37937511 -11.37937975 + 6 -11.37089255 -11.37089587 + 7 -11.37085817 -11.37086237 + 8 -11.37081002 -11.37081333 + 9 -11.36818817 -11.36832228 + 10 -11.36060136 -11.36060458 + ......................................................................................| + Total time spent building PT1: 0.841115 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 984 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016062 seconds + |== BST CI ======================================================== + Solve CI with # variables: 984 + Cache Hamiltonian: 0.180571 seconds (71.40 k allocations: 56.576 MiB) + Iter: 1 SS: 10 E: -11.53111495* -11.45094761* -11.42105235 -11.38212201* -11.37937577 -11.37089282* -11.37085875* -11.37081024* -11.36825980 -11.36060137 R: 5.4e-06* 7.0e-06* 1.1e-04 8.2e-06* 1.8e-05 7.7e-06* 6.5e-06* 9.2e-06* 4.6e-05 1.0e-05 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111495* -11.45094761* -11.42105246 -11.38212201* -11.37937577 -11.37089282* -11.37085875* -11.37081024* -11.36825983 -11.36060137* R: 1.0e-06* 1.2e-06* 6.7e-05 1.9e-06* 2.1e-05 1.9e-06* 2.7e-06* 1.9e-06* 5.5e-05 3.5e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111495* -11.45094761* -11.42105247 -11.38212201* -11.37937577* -11.37089282* -11.37085875* -11.37081024* -11.36825984 -11.36060137* R: 2.2e-07* 3.1e-07* 1.8e-05 6.3e-07* 7.4e-06* 8.6e-07* 1.1e-06* 6.3e-07* 2.2e-05 1.5e-06* LinDep: 2.4e-15* + Iter: 4 SS: 40 E: -11.53111495* -11.45094761* -11.42105247* -11.38212201* -11.37937577* -11.37089282* -11.37085875* -11.37081024* -11.36825984 -11.36060137* R: 6.4e-08* 1.1e-07* 5.6e-06* 3.1e-07* 2.5e-06* 6.9e-07* 6.5e-07* 3.5e-07* 1.2e-05 8.4e-07* LinDep: 2.2e-16* + Iter: 5 SS: 50 E: -11.53111495* -11.45094761* -11.42105247* -11.38212201* -11.37937577* -11.37089282* -11.37085875* -11.37081024* -11.36825984* -11.36060137* R: 1.9e-08* 4.3e-08* 2.8e-06* 1.6e-07* 1.4e-06* 4.0e-07* 4.4e-07* 2.0e-07* 8.0e-06* 5.8e-07* LinDep: 4.4e-16* + Diagonalization time: 0.220020 seconds + Compute : 0.010113 seconds (43.02 k allocations: 10.852 MiB) + Root Energy S2 + 1 -11.53111495 0.00000146 + 2 -11.45094761 2.00000019 + 3 -11.42105247 1.99999991 + 4 -11.38212201 2.00000016 + 5 -11.37937577 0.00001677 + 6 -11.37089282 0.09174741 + 7 -11.37085875 2.00031000 + 8 -11.37081024 5.90856258 + 9 -11.36825984 2.00000081 + 10 -11.36060137 2.00000016 + ==================================================================| + E(Reference): -11.53111494 -11.45094761 -11.42078141 -11.38212200 -11.37937511 -11.37089255 -11.37085817 -11.37081002 -11.36818817 -11.36060136 + E(PT2): -11.53111598 -11.45094925 -11.42113550 -11.38212488 -11.37937975 -11.37089587 -11.37086237 -11.37081333 -11.36832228 -11.36060458 + E(BST): -11.53111495 -11.45094761 -11.42105247 -11.38212201 -11.37937577 -11.37089282 -11.37085875 -11.37081024 -11.36825984 -11.36060137 + + + + + =================================================================== + BST Iteration: 32 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 984 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.220496 seconds (242.38 k allocations: 114.617 MiB) + Compute : 0.009873 seconds (43.11 k allocations: 9.965 MiB) + Root Energy S2 + 1 -11.53111495 0.00000146 + 2 -11.45094761 2.00000019 + 3 -11.42105247 1.99999991 + 4 -11.38212201 2.00000016 + 5 -11.37937577 0.00001677 + 6 -11.37089282 0.09174741 + 7 -11.37085875 2.00031000 + 8 -11.37081024 5.90856258 + 9 -11.36825984 2.00000081 + 10 -11.36060137 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.322698 seconds (662.42 k allocations: 1.261 GiB, 12.36% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.346379 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.346379 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.591316 seconds 6.18e-01 Gb + Compute : 0.004339 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000164 + State 3: E(PT2) corr: -0.00035230 + State 4: E(PT2) corr: -0.00000288 + State 5: E(PT2) corr: -0.00000466 + State 6: E(PT2) corr: -0.00000331 + State 7: E(PT2) corr: -0.00000420 + State 8: E(PT2) corr: -0.00000330 + State 9: E(PT2) corr: -0.00013275 + State 10: E(PT2) corr: -0.00000322 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094761 -11.45094925 + 3 -11.42105247 -11.42140477 + 4 -11.38212201 -11.38212489 + 5 -11.37937577 -11.37938043 + 6 -11.37089282 -11.37089612 + 7 -11.37085875 -11.37086294 + 8 -11.37081024 -11.37081354 + 9 -11.36825984 -11.36839259 + 10 -11.36060137 -11.36060459 + ......................................................................................| + Total time spent building PT1: 0.831888 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 984 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016113 seconds + |== BST CI ======================================================== + Solve CI with # variables: 984 + Cache Hamiltonian: 0.183543 seconds (72.80 k allocations: 90.906 MiB) + Iter: 1 SS: 10 E: -11.53111495* -11.45094761* -11.42132077 -11.38212202* -11.37937643 -11.37089308* -11.37085932* -11.37081045* -11.36833045 -11.36060139* R: 4.5e-06* 6.5e-06* 1.0e-04 7.3e-06* 1.8e-05 6.4e-06* 5.6e-06* 7.8e-06* 4.1e-05 9.5e-06* LinDep: 2.2e-15* + Iter: 2 SS: 20 E: -11.53111495* -11.45094761* -11.42132088 -11.38212202* -11.37937643 -11.37089308* -11.37085932* -11.37081045* -11.36833048 -11.36060139* R: 8.2e-07* 1.0e-06* 5.5e-05 1.5e-06* 2.1e-05 1.7e-06* 2.3e-06* 1.6e-06* 4.5e-05 3.2e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111495* -11.45094761* -11.42132089 -11.38212202* -11.37937644* -11.37089308* -11.37085932* -11.37081045* -11.36833049 -11.36060139* R: 1.7e-07* 2.7e-07* 1.6e-05 5.0e-07* 6.6e-06* 7.9e-07* 1.0e-06* 5.5e-07* 1.9e-05 1.3e-06* LinDep: 4.4e-15* + Iter: 4 SS: 40 E: -11.53111495* -11.45094761* -11.42132089* -11.38212202* -11.37937644* -11.37089308* -11.37085932* -11.37081045* -11.36833049 -11.36060139* R: 5.1e-08* 9.2e-08* 5.2e-06* 2.5e-07* 2.4e-06* 6.4e-07* 6.2e-07* 3.3e-07* 1.0e-05 6.5e-07* LinDep: 4.2e-15* + Iter: 5 SS: 50 E: -11.53111495* -11.45094761* -11.42132089* -11.38212202* -11.37937644* -11.37089308* -11.37085932* -11.37081045* -11.36833049* -11.36060139* R: 1.5e-08* 3.5e-08* 2.7e-06* 1.3e-07* 1.4e-06* 3.6e-07* 3.8e-07* 1.8e-07* 6.7e-06* 5.2e-07* LinDep: 1.6e-15* + Diagonalization time: 0.218780 seconds + Compute : 0.010037 seconds (42.71 k allocations: 9.765 MiB) + Root Energy S2 + 1 -11.53111495 0.00000146 + 2 -11.45094761 2.00000019 + 3 -11.42132089 1.99999990 + 4 -11.38212202 2.00000015 + 5 -11.37937644 0.00001678 + 6 -11.37089308 0.08769130 + 7 -11.37085932 2.00030315 + 8 -11.37081045 5.91261188 + 9 -11.36833049 2.00000082 + 10 -11.36060139 2.00000016 + ==================================================================| + E(Reference): -11.53111495 -11.45094761 -11.42105247 -11.38212201 -11.37937577 -11.37089282 -11.37085875 -11.37081024 -11.36825984 -11.36060137 + E(PT2): -11.53111598 -11.45094925 -11.42140477 -11.38212489 -11.37938043 -11.37089612 -11.37086294 -11.37081354 -11.36839259 -11.36060459 + E(BST): -11.53111495 -11.45094761 -11.42132089 -11.38212202 -11.37937644 -11.37089308 -11.37085932 -11.37081045 -11.36833049 -11.36060139 + + + + + =================================================================== + BST Iteration: 33 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 984 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222129 seconds (242.69 k allocations: 114.624 MiB) + Compute : 0.010169 seconds (43.36 k allocations: 11.124 MiB) + Root Energy S2 + 1 -11.53111495 0.00000146 + 2 -11.45094761 2.00000019 + 3 -11.42132089 1.99999990 + 4 -11.38212202 2.00000015 + 5 -11.37937644 0.00001678 + 6 -11.37089308 0.08769130 + 7 -11.37085932 2.00030315 + 8 -11.37081045 5.91261187 + 9 -11.36833049 2.00000082 + 10 -11.36060139 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.563925 seconds (662.71 k allocations: 1.261 GiB, 24.63% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.589389 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.589389 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.594672 seconds 6.18e-01 Gb + Compute : 0.004181 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000164 + State 3: E(PT2) corr: -0.00035059 + State 4: E(PT2) corr: -0.00000288 + State 5: E(PT2) corr: -0.00000467 + State 6: E(PT2) corr: -0.00000329 + State 7: E(PT2) corr: -0.00000419 + State 8: E(PT2) corr: -0.00000329 + State 9: E(PT2) corr: -0.00013185 + State 10: E(PT2) corr: -0.00000322 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094761 -11.45094925 + 3 -11.42132089 -11.42167148 + 4 -11.38212202 -11.38212490 + 5 -11.37937644 -11.37938110 + 6 -11.37089308 -11.37089637 + 7 -11.37085932 -11.37086351 + 8 -11.37081045 -11.37081374 + 9 -11.36833049 -11.36846234 + 10 -11.36060139 -11.36060461 + ......................................................................................| + Total time spent building PT1: 0.836207 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 984 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016264 seconds + |== BST CI ======================================================== + Solve CI with # variables: 984 + Cache Hamiltonian: 0.181907 seconds (73.83 k allocations: 90.990 MiB) + Iter: 1 SS: 10 E: -11.53111495* -11.45094761* -11.42158685 -11.38212203* -11.37937710 -11.37089334* -11.37085989* -11.37081066* -11.36840052 -11.36060140* R: 3.9e-06* 6.2e-06* 1.0e-04 6.6e-06* 1.8e-05 5.4e-06* 4.9e-06* 6.8e-06* 3.8e-05 8.9e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111495* -11.45094761* -11.42158696 -11.38212203* -11.37937710 -11.37089334* -11.37085989* -11.37081066* -11.36840055 -11.36060140* R: 6.9e-07* 8.8e-07* 4.9e-05 1.3e-06* 2.1e-05 1.6e-06* 2.1e-06* 1.4e-06* 4.1e-05 2.8e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111495* -11.45094761* -11.42158696 -11.38212203* -11.37937710* -11.37089334* -11.37085989* -11.37081066* -11.36840055 -11.36060140* R: 1.4e-07* 2.4e-07* 1.4e-05 4.2e-07* 6.2e-06* 7.7e-07* 1.0e-06* 5.0e-07* 1.7e-05 1.2e-06* LinDep: 3.3e-16* + Iter: 4 SS: 40 E: -11.53111495* -11.45094761* -11.42158696* -11.38212203* -11.37937710* -11.37089334* -11.37085989* -11.37081066* -11.36840055* -11.36060140* R: 4.2e-08* 7.9e-08* 4.9e-06* 2.0e-07* 2.3e-06* 6.1e-07* 6.1e-07* 3.1e-07* 9.5e-06* 5.5e-07* LinDep: 3.3e-15* + Diagonalization time: 0.171925 seconds + Compute : 0.009511 seconds (42.86 k allocations: 10.846 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094761 2.00000019 + 3 -11.42158696 1.99999989 + 4 -11.38212203 2.00000015 + 5 -11.37937710 0.00001681 + 6 -11.37089334 0.08376542 + 7 -11.37085989 2.00029641 + 8 -11.37081066 5.91653115 + 9 -11.36840055 2.00000084 + 10 -11.36060140 2.00000015 + ==================================================================| + E(Reference): -11.53111495 -11.45094761 -11.42132089 -11.38212202 -11.37937644 -11.37089308 -11.37085932 -11.37081045 -11.36833049 -11.36060139 + E(PT2): -11.53111598 -11.45094925 -11.42167148 -11.38212490 -11.37938110 -11.37089637 -11.37086351 -11.37081374 -11.36846234 -11.36060461 + E(BST): -11.53111495 -11.45094761 -11.42158696 -11.38212203 -11.37937710 -11.37089334 -11.37085989 -11.37081066 -11.36840055 -11.36060140 + + + + + =================================================================== + BST Iteration: 34 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 984 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222910 seconds (242.56 k allocations: 114.623 MiB) + Compute : 0.009806 seconds (43.34 k allocations: 11.122 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094761 2.00000019 + 3 -11.42158696 1.99999989 + 4 -11.38212203 2.00000015 + 5 -11.37937710 0.00001681 + 6 -11.37089334 0.08376542 + 7 -11.37085989 2.00029641 + 8 -11.37081066 5.91653115 + 9 -11.36840055 2.00000084 + 10 -11.36060140 2.00000015 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.393458 seconds (662.41 k allocations: 1.261 GiB, 11.30% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.417218 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.417218 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.597391 seconds 6.18e-01 Gb + Compute : 0.004178 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000164 + State 3: E(PT2) corr: -0.00034900 + State 4: E(PT2) corr: -0.00000287 + State 5: E(PT2) corr: -0.00000468 + State 6: E(PT2) corr: -0.00000328 + State 7: E(PT2) corr: -0.00000419 + State 8: E(PT2) corr: -0.00000328 + State 9: E(PT2) corr: -0.00013108 + State 10: E(PT2) corr: -0.00000322 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094761 -11.45094925 + 3 -11.42158696 -11.42193596 + 4 -11.38212203 -11.38212490 + 5 -11.37937710 -11.37938178 + 6 -11.37089334 -11.37089662 + 7 -11.37085989 -11.37086408 + 8 -11.37081066 -11.37081393 + 9 -11.36840055 -11.36853163 + 10 -11.36060140 -11.36060462 + ......................................................................................| + Total time spent building PT1: 0.847132 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 984 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015264 seconds + |== BST CI ======================================================== + Solve CI with # variables: 984 + Cache Hamiltonian: 0.184511 seconds (73.32 k allocations: 90.937 MiB) + Iter: 1 SS: 10 E: -11.53111495* -11.45094761* -11.42185092 -11.38212204* -11.37937777 -11.37089360* -11.37086046* -11.37081086* -11.36847016 -11.36060141* R: 3.5e-06* 6.0e-06* 9.8e-05 6.1e-06* 1.8e-05 4.8e-06* 4.5e-06* 6.2e-06* 3.9e-05 8.5e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111495* -11.45094761* -11.42185102 -11.38212204* -11.37937777 -11.37089360* -11.37086046* -11.37081086* -11.36847018 -11.36060141* R: 6.0e-07* 7.9e-07* 5.4e-05 1.3e-06* 2.2e-05 1.5e-06* 2.6e-06* 1.2e-06* 4.7e-05 2.9e-06* LinDep: 3.8e-15* + Iter: 3 SS: 30 E: -11.53111495* -11.45094761* -11.42185102 -11.38212204* -11.37937777* -11.37089360* -11.37086046* -11.37081086* -11.36847019 -11.36060141* R: 1.2e-07* 2.2e-07* 1.3e-05 4.0e-07* 5.3e-06* 9.3e-07* 1.2e-06* 5.4e-07* 1.9e-05 1.1e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111495* -11.45094761* -11.42185102* -11.38212204* -11.37937777* -11.37089360* -11.37086046* -11.37081086* -11.36847019 -11.36060141* R: 3.6e-08* 7.2e-08* 4.2e-06* 1.8e-07* 1.8e-06* 6.0e-07* 6.8e-07* 3.3e-07* 1.0e-05 5.5e-07* LinDep: 3.1e-15* + Iter: 5 SS: 50 E: -11.53111495* -11.45094761* -11.42185102* -11.38212204* -11.37937777* -11.37089360* -11.37086046* -11.37081086* -11.36847019* -11.36060141* R: 1.0e-08* 2.6e-08* 2.2e-06* 1.0e-07* 1.3e-06* 3.3e-07* 3.5e-07* 1.8e-07* 6.4e-06* 4.8e-07* LinDep: 3.6e-15* + Diagonalization time: 0.219931 seconds + Compute : 0.009809 seconds (43.01 k allocations: 10.850 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094761 2.00000019 + 3 -11.42185102 1.99999989 + 4 -11.38212204 2.00000015 + 5 -11.37937777 0.00001688 + 6 -11.37089360 0.08001303 + 7 -11.37086046 2.00028997 + 8 -11.37081086 5.92027696 + 9 -11.36847019 2.00000085 + 10 -11.36060141 2.00000015 + ==================================================================| + E(Reference): -11.53111495 -11.45094761 -11.42158696 -11.38212203 -11.37937710 -11.37089334 -11.37085989 -11.37081066 -11.36840055 -11.36060140 + E(PT2): -11.53111598 -11.45094925 -11.42193596 -11.38212490 -11.37938178 -11.37089662 -11.37086408 -11.37081393 -11.36853163 -11.36060462 + E(BST): -11.53111495 -11.45094761 -11.42185102 -11.38212204 -11.37937777 -11.37089360 -11.37086046 -11.37081086 -11.36847019 -11.36060141 + + + + + =================================================================== + BST Iteration: 35 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 984 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.219125 seconds (241.75 k allocations: 114.593 MiB) + Compute : 0.010016 seconds (43.36 k allocations: 11.124 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094761 2.00000019 + 3 -11.42185102 1.99999989 + 4 -11.38212204 2.00000015 + 5 -11.37937777 0.00001688 + 6 -11.37089360 0.08001303 + 7 -11.37086046 2.00028997 + 8 -11.37081086 5.92027696 + 9 -11.36847019 2.00000085 + 10 -11.36060141 2.00000015 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.540461 seconds (662.34 k allocations: 1.261 GiB, 24.37% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.566269 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.566269 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.599312 seconds 6.18e-01 Gb + Compute : 0.004206 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000164 + State 3: E(PT2) corr: -0.00034745 + State 4: E(PT2) corr: -0.00000287 + State 5: E(PT2) corr: -0.00000469 + State 6: E(PT2) corr: -0.00000327 + State 7: E(PT2) corr: -0.00000418 + State 8: E(PT2) corr: -0.00000327 + State 9: E(PT2) corr: -0.00013042 + State 10: E(PT2) corr: -0.00000323 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094761 -11.45094926 + 3 -11.42185102 -11.42219848 + 4 -11.38212204 -11.38212491 + 5 -11.37937777 -11.37938247 + 6 -11.37089360 -11.37089686 + 7 -11.37086046 -11.37086465 + 8 -11.37081086 -11.37081412 + 9 -11.36847019 -11.36860061 + 10 -11.36060141 -11.36060463 + ......................................................................................| + Total time spent building PT1: 0.834209 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 984 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015362 seconds + |== BST CI ======================================================== + Solve CI with # variables: 984 + Cache Hamiltonian: 0.201759 seconds (72.52 k allocations: 90.905 MiB) + Iter: 1 SS: 10 E: -11.53111495* -11.45094761* -11.42211315 -11.38212205* -11.37937844 -11.37089385* -11.37086103* -11.37081105* -11.36853941 -11.36060142* R: 3.1e-06* 5.7e-06* 9.5e-05 5.5e-06* 1.7e-05 4.3e-06* 4.1e-06* 5.7e-06* 3.7e-05 8.0e-06* LinDep: 1.9e-15* + Iter: 2 SS: 20 E: -11.53111495* -11.45094761* -11.42211325 -11.38212205* -11.37937844 -11.37089385* -11.37086103* -11.37081105* -11.36853944 -11.36060142* R: 5.3e-07* 7.0e-07* 4.8e-05 1.2e-06* 2.2e-05 1.5e-06* 2.3e-06* 1.1e-06* 4.2e-05 2.6e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111495* -11.45094761* -11.42211325 -11.38212205* -11.37937845* -11.37089385* -11.37086103* -11.37081105* -11.36853945 -11.36060142* R: 1.0e-07* 2.0e-07* 1.3e-05 3.5e-07* 5.6e-06* 7.5e-07* 1.0e-06* 4.4e-07* 1.7e-05 1.1e-06* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111495* -11.45094761* -11.42211325* -11.38212205* -11.37937845* -11.37089385* -11.37086103* -11.37081105* -11.36853945* -11.36060142* R: 3.1e-08* 6.4e-08* 4.1e-06* 1.5e-07* 2.3e-06* 5.6e-07* 6.0e-07* 2.8e-07* 9.1e-06* 4.8e-07* LinDep: 8.9e-16* + Diagonalization time: 0.174523 seconds + Compute : 0.009470 seconds (42.95 k allocations: 10.850 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094761 2.00000019 + 3 -11.42211325 1.99999988 + 4 -11.38212205 2.00000015 + 5 -11.37937845 0.00001696 + 6 -11.37089385 0.07648487 + 7 -11.37086103 2.00028357 + 8 -11.37081105 5.92379880 + 9 -11.36853945 2.00000087 + 10 -11.36060142 2.00000015 + ==================================================================| + E(Reference): -11.53111495 -11.45094761 -11.42185102 -11.38212204 -11.37937777 -11.37089360 -11.37086046 -11.37081086 -11.36847019 -11.36060141 + E(PT2): -11.53111598 -11.45094926 -11.42219848 -11.38212491 -11.37938247 -11.37089686 -11.37086465 -11.37081412 -11.36860061 -11.36060463 + E(BST): -11.53111495 -11.45094761 -11.42211325 -11.38212205 -11.37937845 -11.37089385 -11.37086103 -11.37081105 -11.36853945 -11.36060142 + + + + + =================================================================== + BST Iteration: 36 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 984 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223706 seconds (243.43 k allocations: 114.665 MiB) + Compute : 0.010689 seconds (43.40 k allocations: 11.124 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094761 2.00000019 + 3 -11.42211325 1.99999988 + 4 -11.38212205 2.00000015 + 5 -11.37937845 0.00001696 + 6 -11.37089385 0.07648487 + 7 -11.37086103 2.00028357 + 8 -11.37081105 5.92379880 + 9 -11.36853945 2.00000087 + 10 -11.36060142 2.00000015 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.161755 seconds (662.37 k allocations: 1.261 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.186696 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.186696 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.767506 seconds 6.18e-01 Gb + Compute : 0.004192 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000164 + State 3: E(PT2) corr: -0.00034597 + State 4: E(PT2) corr: -0.00000287 + State 5: E(PT2) corr: -0.00000471 + State 6: E(PT2) corr: -0.00000325 + State 7: E(PT2) corr: -0.00000418 + State 8: E(PT2) corr: -0.00000326 + State 9: E(PT2) corr: -0.00012973 + State 10: E(PT2) corr: -0.00000323 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094761 -11.45094926 + 3 -11.42211325 -11.42245922 + 4 -11.38212205 -11.38212492 + 5 -11.37937845 -11.37938315 + 6 -11.37089385 -11.37089710 + 7 -11.37086103 -11.37086521 + 8 -11.37081105 -11.37081430 + 9 -11.36853945 -11.36866917 + 10 -11.36060142 -11.36060465 + ......................................................................................| + Total time spent building PT1: 1.013124 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 984 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015912 seconds + |== BST CI ======================================================== + Solve CI with # variables: 984 + Cache Hamiltonian: 0.183144 seconds (72.56 k allocations: 90.902 MiB) + Iter: 1 SS: 10 E: -11.53111495* -11.45094761* -11.42237373 -11.38212206* -11.37937912 -11.37089409* -11.37086159* -11.37081124* -11.36860831 -11.36060143* R: 2.9e-06* 5.7e-06* 9.2e-05 5.2e-06* 1.7e-05 4.0e-06* 3.9e-06* 5.4e-06* 3.8e-05 7.7e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111495* -11.45094761* -11.42237382 -11.38212206* -11.37937912 -11.37089409* -11.37086159* -11.37081124* -11.36860834 -11.36060143* R: 4.8e-07* 6.5e-07* 4.9e-05 1.1e-06* 2.2e-05 1.5e-06* 2.6e-06* 1.1e-06* 4.5e-05 2.7e-06* LinDep: 3.1e-15* + Iter: 3 SS: 30 E: -11.53111495* -11.45094761* -11.42237382 -11.38212206* -11.37937912* -11.37089409* -11.37086159* -11.37081124* -11.36860834 -11.36060143* R: 9.6e-08* 2.0e-07* 1.1e-05 3.2e-07* 5.2e-06* 9.1e-07* 1.2e-06* 4.9e-07* 1.8e-05 9.6e-07* LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111495* -11.45094761* -11.42237382* -11.38212206* -11.37937912* -11.37089409* -11.37086159* -11.37081124* -11.36860835* -11.36060143* R: 2.9e-08* 6.0e-08* 3.8e-06* 1.4e-07* 1.8e-06* 5.3e-07* 6.3e-07* 2.9e-07* 9.3e-06* 4.8e-07* LinDep: 3.6e-15* + Diagonalization time: 0.169753 seconds + Compute : 0.009596 seconds (42.99 k allocations: 10.851 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094761 2.00000019 + 3 -11.42237382 1.99999988 + 4 -11.38212206 2.00000015 + 5 -11.37937912 0.00001706 + 6 -11.37089409 0.07314254 + 7 -11.37086159 2.00027729 + 8 -11.37081124 5.92713497 + 9 -11.36860835 2.00000089 + 10 -11.36060143 2.00000015 + ==================================================================| + E(Reference): -11.53111495 -11.45094761 -11.42211325 -11.38212205 -11.37937845 -11.37089385 -11.37086103 -11.37081105 -11.36853945 -11.36060142 + E(PT2): -11.53111598 -11.45094926 -11.42245922 -11.38212492 -11.37938315 -11.37089710 -11.37086521 -11.37081430 -11.36866917 -11.36060465 + E(BST): -11.53111495 -11.45094761 -11.42237382 -11.38212206 -11.37937912 -11.37089409 -11.37086159 -11.37081124 -11.36860835 -11.36060143 + + + + + =================================================================== + BST Iteration: 37 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 984 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.214623 seconds (242.42 k allocations: 114.612 MiB) + Compute : 0.009765 seconds (43.40 k allocations: 11.126 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094761 2.00000019 + 3 -11.42237382 1.99999988 + 4 -11.38212206 2.00000015 + 5 -11.37937912 0.00001706 + 6 -11.37089409 0.07314254 + 7 -11.37086159 2.00027729 + 8 -11.37081124 5.92713497 + 9 -11.36860835 2.00000089 + 10 -11.36060143 2.00000015 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.157398 seconds (662.35 k allocations: 1.261 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.184388 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.184388 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 1.010236 seconds 6.18e-01 Gb + Compute : 0.004190 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000165 + State 3: E(PT2) corr: -0.00034453 + State 4: E(PT2) corr: -0.00000287 + State 5: E(PT2) corr: -0.00000472 + State 6: E(PT2) corr: -0.00000324 + State 7: E(PT2) corr: -0.00000418 + State 8: E(PT2) corr: -0.00000325 + State 9: E(PT2) corr: -0.00012908 + State 10: E(PT2) corr: -0.00000324 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094761 -11.45094926 + 3 -11.42237382 -11.42271835 + 4 -11.38212206 -11.38212493 + 5 -11.37937912 -11.37938384 + 6 -11.37089409 -11.37089734 + 7 -11.37086159 -11.37086577 + 8 -11.37081124 -11.37081448 + 9 -11.36860835 -11.36873742 + 10 -11.36060143 -11.36060466 + ......................................................................................| + Total time spent building PT1: 1.247584 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015129 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.179447 seconds (73.17 k allocations: 92.542 MiB) + Iter: 1 SS: 10 E: -11.53111495 -11.45094762 -11.42263277 -11.38212207 -11.37937980 -11.37089433 -11.37086215 -11.37081142* -11.36867685 -11.36060144 R: 8.4e-05 3.1e-05 9.1e-05 5.0e-05 3.1e-04 2.3e-05 2.9e-05 5.7e-06* 4.4e-05 7.3e-05 LinDep: 1.0e-15* + Iter: 2 SS: 20 E: -11.53111496* -11.45094762* -11.42263286 -11.38212208 -11.37938004 -11.37089434* -11.37086215* -11.37081142* -11.36867688 -11.36060146 R: 4.5e-06* 2.5e-06* 5.1e-05 1.3e-05 2.4e-05 2.2e-06* 6.2e-06* 1.0e-06* 4.6e-05 1.9e-05 LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111496* -11.45094762* -11.42263287 -11.38212208* -11.37938004 -11.37089434* -11.37086215* -11.37081142* -11.36867689 -11.36060146* R: 7.5e-07* 3.9e-07* 1.1e-05 2.6e-06* 1.9e-05 1.3e-06* 1.6e-06* 4.6e-07* 1.9e-05 4.0e-06* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111496* -11.45094762* -11.42263287* -11.38212208* -11.37938005 -11.37089434* -11.37086215* -11.37081142* -11.36867689* -11.36060146* R: 2.0e-07* 1.3e-07* 3.6e-06* 1.3e-06* 1.1e-05 1.0e-06* 8.6e-07* 3.5e-07* 9.2e-06* 2.3e-06* LinDep: 3.1e-15* + Iter: 5 SS: 50 E: -11.53111496* -11.45094762* -11.42263287* -11.38212208* -11.37938005* -11.37089434* -11.37086215* -11.37081142* -11.36867689* -11.36060146* R: 5.1e-08* 3.7e-08* 1.9e-06* 6.8e-07* 3.8e-06* 5.7e-07* 4.3e-07* 1.8e-07* 6.1e-06* 1.4e-06* LinDep: 2.0e-15* + Diagonalization time: 0.225884 seconds + Compute : 0.010063 seconds (42.94 k allocations: 11.151 MiB) + Root Energy S2 + 1 -11.53111496 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42263287 1.99999987 + 4 -11.38212208 2.00000015 + 5 -11.37938005 0.00001720 + 6 -11.37089434 0.06993114 + 7 -11.37086215 2.00027118 + 8 -11.37081142 5.93034032 + 9 -11.36867689 2.00000091 + 10 -11.36060146 2.00000014 + ==================================================================| + E(Reference): -11.53111495 -11.45094761 -11.42237382 -11.38212206 -11.37937912 -11.37089409 -11.37086159 -11.37081124 -11.36860835 -11.36060143 + E(PT2): -11.53111598 -11.45094926 -11.42271835 -11.38212493 -11.37938384 -11.37089734 -11.37086577 -11.37081448 -11.36873742 -11.36060466 + E(BST): -11.53111496 -11.45094762 -11.42263287 -11.38212208 -11.37938005 -11.37089434 -11.37086215 -11.37081142 -11.36867689 -11.36060146 + + + + + =================================================================== + BST Iteration: 38 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228038 seconds (242.31 k allocations: 114.612 MiB) + Compute : 0.009606 seconds (42.54 k allocations: 9.065 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42263287 1.99999987 + 4 -11.38212207 2.00000015 + 5 -11.37937980 0.00001720 + 6 -11.37089433 0.06993114 + 7 -11.37086215 2.00027118 + 8 -11.37081142 5.93034032 + 9 -11.36867689 2.00000091 + 10 -11.36060144 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.162751 seconds (662.32 k allocations: 1.261 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.186717 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.186717 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.782134 seconds 6.18e-01 Gb + Compute : 0.004214 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000165 + State 3: E(PT2) corr: -0.00034312 + State 4: E(PT2) corr: -0.00000286 + State 5: E(PT2) corr: -0.00000473 + State 6: E(PT2) corr: -0.00000323 + State 7: E(PT2) corr: -0.00000419 + State 8: E(PT2) corr: -0.00000324 + State 9: E(PT2) corr: -0.00012844 + State 10: E(PT2) corr: -0.00000324 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094926 + 3 -11.42263287 -11.42297598 + 4 -11.38212207 -11.38212493 + 5 -11.37937980 -11.37938453 + 6 -11.37089433 -11.37089757 + 7 -11.37086215 -11.37086633 + 8 -11.37081142 -11.37081466 + 9 -11.36867689 -11.36880532 + 10 -11.36060144 -11.36060468 + ......................................................................................| + Total time spent building PT1: 1.020114 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015921 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.176407 seconds (73.06 k allocations: 92.495 MiB) + Iter: 1 SS: 10 E: -11.53111496* -11.45094762* -11.42289038 -11.38212209* -11.37938073 -11.37089457* -11.37086271* -11.37081160* -11.36874505 -11.36060147* R: 2.6e-06* 5.5e-06* 8.8e-05 4.7e-06* 1.8e-05 3.4e-06* 3.5e-06* 4.8e-06* 3.6e-05 7.2e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111496* -11.45094762* -11.42289047 -11.38212209* -11.37938073 -11.37089457* -11.37086271* -11.37081160* -11.36874508 -11.36060147* R: 4.2e-07* 9.9e-07* 4.3e-05 1.1e-06* 2.2e-05 1.5e-06* 2.3e-06* 9.6e-07* 4.1e-05 2.6e-06* LinDep: 3.3e-16* + Iter: 3 SS: 30 E: -11.53111496* -11.45094762* -11.42289047 -11.38212209* -11.37938073* -11.37089457* -11.37086271* -11.37081160* -11.36874508 -11.36060147* R: 8.0e-08* 2.6e-07* 1.2e-05 4.5e-07* 6.9e-06* 8.1e-07* 1.1e-06* 4.0e-07* 1.6e-05 1.3e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111496* -11.45094762* -11.42289047* -11.38212209* -11.37938073* -11.37089457* -11.37086271* -11.37081160* -11.36874508* -11.36060147* R: 2.4e-08* 5.6e-08* 3.6e-06* 2.4e-07* 2.8e-06* 5.5e-07* 6.2e-07* 2.5e-07* 8.7e-06* 7.5e-07* LinDep: 1.6e-15* + Diagonalization time: 0.180567 seconds + Compute : 0.010178 seconds (42.98 k allocations: 11.152 MiB) + Root Energy S2 + 1 -11.53111496 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42289047 1.99999987 + 4 -11.38212209 2.00000014 + 5 -11.37938073 0.00001728 + 6 -11.37089457 0.06680572 + 7 -11.37086271 2.00026523 + 8 -11.37081160 5.93345979 + 9 -11.36874508 2.00000094 + 10 -11.36060147 2.00000014 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42263287 -11.38212207 -11.37937980 -11.37089433 -11.37086215 -11.37081142 -11.36867689 -11.36060144 + E(PT2): -11.53111598 -11.45094926 -11.42297598 -11.38212493 -11.37938453 -11.37089757 -11.37086633 -11.37081466 -11.36880532 -11.36060468 + E(BST): -11.53111496 -11.45094762 -11.42289047 -11.38212209 -11.37938073 -11.37089457 -11.37086271 -11.37081160 -11.36874508 -11.36060147 + + + + + =================================================================== + BST Iteration: 39 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.213509 seconds (238.12 k allocations: 60.888 MiB) + Compute : 0.009627 seconds (43.12 k allocations: 9.965 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42289047 1.99999987 + 4 -11.38212208 2.00000014 + 5 -11.37938048 0.00001728 + 6 -11.37089457 0.06680572 + 7 -11.37086271 2.00026524 + 8 -11.37081160 5.93345979 + 9 -11.36874508 2.00000094 + 10 -11.36060145 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.176594 seconds (662.30 k allocations: 1.261 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.201302 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.201302 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.812966 seconds 6.18e-01 Gb + Compute : 0.004414 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000165 + State 3: E(PT2) corr: -0.00034173 + State 4: E(PT2) corr: -0.00000286 + State 5: E(PT2) corr: -0.00000474 + State 6: E(PT2) corr: -0.00000322 + State 7: E(PT2) corr: -0.00000419 + State 8: E(PT2) corr: -0.00000323 + State 9: E(PT2) corr: -0.00012777 + State 10: E(PT2) corr: -0.00000324 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094926 + 3 -11.42289047 -11.42323220 + 4 -11.38212208 -11.38212494 + 5 -11.37938048 -11.37938522 + 6 -11.37089457 -11.37089779 + 7 -11.37086271 -11.37086690 + 8 -11.37081160 -11.37081483 + 9 -11.36874508 -11.36887285 + 10 -11.36060145 -11.36060469 + ......................................................................................| + Total time spent building PT1: 1.133522 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016882 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.364119 seconds (72.53 k allocations: 92.479 MiB, 48.61% gc time) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42314661 -11.38212210* -11.37938142 -11.37089480* -11.37086327* -11.37081177* -11.36881290 -11.36060148* R: 2.4e-06* 5.4e-06* 8.7e-05 4.2e-06* 1.8e-05 3.3e-06* 3.5e-06* 4.6e-06* 3.7e-05 7.0e-06* LinDep: 5.6e-16* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42314669 -11.38212210* -11.37938142 -11.37089480* -11.37086327* -11.37081177* -11.36881293 -11.36060148* R: 4.0e-07* 8.3e-07* 4.5e-05 9.7e-07* 2.2e-05 1.4e-06* 2.7e-06* 9.3e-07* 4.5e-05 2.5e-06* LinDep: 1.4e-15* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42314670 -11.38212210* -11.37938142* -11.37089480* -11.37086327* -11.37081177* -11.36881293 -11.36060148* R: 7.7e-08* 2.4e-07* 1.0e-05 2.8e-07* 5.8e-06* 9.2e-07* 1.2e-06* 4.5e-07* 1.7e-05 9.3e-07* LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42314670* -11.38212210* -11.37938142* -11.37089480* -11.37086327* -11.37081177* -11.36881293* -11.36060148* R: 2.4e-08* 5.2e-08* 3.4e-06* 1.2e-07* 2.3e-06* 5.1e-07* 6.3e-07* 2.6e-07* 8.9e-06* 5.8e-07* LinDep: 1.1e-15* + Diagonalization time: 0.180542 seconds + Compute : 0.009969 seconds (42.88 k allocations: 11.148 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42314670 1.99999986 + 4 -11.38212210 2.00000014 + 5 -11.37938142 0.00001740 + 6 -11.37089480 0.06383567 + 7 -11.37086327 2.00025940 + 8 -11.37081177 5.93642406 + 9 -11.36881293 2.00000096 + 10 -11.36060148 2.00000014 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42289047 -11.38212208 -11.37938048 -11.37089457 -11.37086271 -11.37081160 -11.36874508 -11.36060145 + E(PT2): -11.53111598 -11.45094926 -11.42323220 -11.38212494 -11.37938522 -11.37089779 -11.37086690 -11.37081483 -11.36887285 -11.36060469 + E(BST): -11.53111497 -11.45094762 -11.42314670 -11.38212210 -11.37938142 -11.37089480 -11.37086327 -11.37081177 -11.36881293 -11.36060148 + + + + + =================================================================== + BST Iteration: 40 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.219313 seconds (242.16 k allocations: 114.607 MiB) + Compute : 0.010907 seconds (43.33 k allocations: 11.122 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42314670 1.99999986 + 4 -11.38212209 2.00000014 + 5 -11.37938116 0.00001740 + 6 -11.37089480 0.06383567 + 7 -11.37086326 2.00025940 + 8 -11.37081177 5.93642406 + 9 -11.36881293 2.00000096 + 10 -11.36060146 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.151216 seconds (662.92 k allocations: 1.261 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.175369 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.175369 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.625059 seconds 6.18e-01 Gb + Compute : 0.004204 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000165 + State 3: E(PT2) corr: -0.00034035 + State 4: E(PT2) corr: -0.00000286 + State 5: E(PT2) corr: -0.00000476 + State 6: E(PT2) corr: -0.00000321 + State 7: E(PT2) corr: -0.00000420 + State 8: E(PT2) corr: -0.00000322 + State 9: E(PT2) corr: -0.00012712 + State 10: E(PT2) corr: -0.00000325 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094927 + 3 -11.42314670 -11.42348705 + 4 -11.38212209 -11.38212495 + 5 -11.37938116 -11.37938592 + 6 -11.37089480 -11.37089801 + 7 -11.37086326 -11.37086747 + 8 -11.37081177 -11.37081499 + 9 -11.36881293 -11.36894005 + 10 -11.36060146 -11.36060470 + ......................................................................................| + Total time spent building PT1: 0.862092 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.018414 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.183912 seconds (73.52 k allocations: 92.517 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42340151 -11.38212210* -11.37938211 -11.37089503* -11.37086383* -11.37081194* -11.36888040 -11.36060149* R: 2.3e-06* 5.2e-06* 8.5e-05 4.0e-06* 1.7e-05 3.1e-06* 3.4e-06* 4.5e-06* 3.6e-05 6.8e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42340158 -11.38212210* -11.37938211 -11.37089503* -11.37086383* -11.37081194* -11.36888043 -11.36060149* R: 3.8e-07* 7.6e-07* 4.1e-05 9.2e-07* 2.2e-05 1.4e-06* 2.7e-06* 8.8e-07* 4.4e-05 2.4e-06* LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42340159 -11.38212210* -11.37938212* -11.37089503* -11.37086383* -11.37081194* -11.36888043 -11.36060149* R: 7.2e-08* 2.2e-07* 1.0e-05 2.6e-07* 5.5e-06* 8.5e-07* 1.2e-06* 4.3e-07* 1.7e-05 9.3e-07* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42340159* -11.38212210* -11.37938212* -11.37089503* -11.37086383* -11.37081194* -11.36888043* -11.36060149* R: 2.2e-08* 4.7e-08* 3.5e-06* 1.1e-07* 2.2e-06* 5.0e-07* 6.1e-07* 2.7e-07* 8.5e-06* 5.4e-07* LinDep: 3.1e-15* + Diagonalization time: 0.349869 seconds + Compute : 0.009472 seconds (42.83 k allocations: 11.146 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42340159 1.99999986 + 4 -11.38212210 2.00000014 + 5 -11.37938212 0.00001752 + 6 -11.37089503 0.06099985 + 7 -11.37086383 2.00025371 + 8 -11.37081194 5.93925419 + 9 -11.36888043 2.00000099 + 10 -11.36060149 2.00000014 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42314670 -11.38212209 -11.37938116 -11.37089480 -11.37086326 -11.37081177 -11.36881293 -11.36060146 + E(PT2): -11.53111598 -11.45094927 -11.42348705 -11.38212495 -11.37938592 -11.37089801 -11.37086747 -11.37081499 -11.36894005 -11.36060470 + E(BST): -11.53111497 -11.45094762 -11.42340159 -11.38212210 -11.37938212 -11.37089503 -11.37086383 -11.37081194 -11.36888043 -11.36060149 + + + + + =================================================================== + BST Iteration: 41 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.214247 seconds (242.75 k allocations: 114.636 MiB) + Compute : 0.009645 seconds (43.31 k allocations: 11.121 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42340159 1.99999986 + 4 -11.38212210 2.00000014 + 5 -11.37938185 0.00001752 + 6 -11.37089503 0.06099985 + 7 -11.37086382 2.00025371 + 8 -11.37081194 5.93925419 + 9 -11.36888043 2.00000099 + 10 -11.36060147 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.128229 seconds (662.40 k allocations: 1.261 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.153223 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.153223 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.620743 seconds 6.18e-01 Gb + Compute : 0.004305 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000165 + State 3: E(PT2) corr: -0.00033897 + State 4: E(PT2) corr: -0.00000286 + State 5: E(PT2) corr: -0.00000477 + State 6: E(PT2) corr: -0.00000320 + State 7: E(PT2) corr: -0.00000421 + State 8: E(PT2) corr: -0.00000321 + State 9: E(PT2) corr: -0.00012649 + State 10: E(PT2) corr: -0.00000325 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094927 + 3 -11.42340159 -11.42374056 + 4 -11.38212210 -11.38212495 + 5 -11.37938185 -11.37938662 + 6 -11.37089503 -11.37089823 + 7 -11.37086382 -11.37086804 + 8 -11.37081194 -11.37081515 + 9 -11.36888043 -11.36900692 + 10 -11.36060147 -11.36060472 + ......................................................................................| + Total time spent building PT1: 0.862046 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015527 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.199312 seconds (72.48 k allocations: 92.510 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42365507 -11.38212211* -11.37938281 -11.37089526* -11.37086439* -11.37081210* -11.36894757 -11.36060150* R: 2.2e-06* 5.1e-06* 8.3e-05 3.7e-06* 1.7e-05 2.9e-06* 3.3e-06* 4.3e-06* 3.6e-05 6.6e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42365514 -11.38212211* -11.37938281 -11.37089526* -11.37086439* -11.37081210* -11.36894760 -11.36060150* R: 3.6e-07* 7.8e-07* 4.1e-05 8.9e-07* 2.2e-05 1.4e-06* 2.8e-06* 8.4e-07* 4.3e-05 2.4e-06* LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42365514* -11.38212211* -11.37938281* -11.37089526* -11.37086439* -11.37081210* -11.36894760 -11.36060150* R: 6.9e-08* 2.2e-07* 9.9e-06* 2.5e-07* 5.2e-06* 8.3e-07* 1.2e-06* 4.2e-07* 1.6e-05 8.9e-07* LinDep: 1.0e-15* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42365514* -11.38212211* -11.37938281* -11.37089526* -11.37086439* -11.37081210* -11.36894760* -11.36060150* R: 2.2e-08* 4.6e-08* 3.7e-06* 9.6e-08* 2.1e-06* 4.7e-07* 6.1e-07* 2.6e-07* 8.3e-06* 5.5e-07* LinDep: 4.4e-16* + Diagonalization time: 0.176000 seconds + Compute : 0.009779 seconds (42.91 k allocations: 11.151 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42365514 1.99999985 + 4 -11.38212211 2.00000014 + 5 -11.37938281 0.00001763 + 6 -11.37089526 0.05827974 + 7 -11.37086439 2.00024805 + 8 -11.37081210 5.94196882 + 9 -11.36894760 2.00000102 + 10 -11.36060150 2.00000014 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42340159 -11.38212210 -11.37938185 -11.37089503 -11.37086382 -11.37081194 -11.36888043 -11.36060147 + E(PT2): -11.53111598 -11.45094927 -11.42374056 -11.38212495 -11.37938662 -11.37089823 -11.37086804 -11.37081515 -11.36900692 -11.36060472 + E(BST): -11.53111497 -11.45094762 -11.42365514 -11.38212211 -11.37938281 -11.37089526 -11.37086439 -11.37081210 -11.36894760 -11.36060150 + + + + + =================================================================== + BST Iteration: 42 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.403191 seconds (242.85 k allocations: 114.635 MiB, 44.85% gc time) + Compute : 0.070948 seconds (43.19 k allocations: 10.707 MiB, 85.96% gc time) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42365514 1.99999985 + 4 -11.38212210 2.00000014 + 5 -11.37938254 0.00001763 + 6 -11.37089525 0.05827974 + 7 -11.37086438 2.00024806 + 8 -11.37081210 5.94196882 + 9 -11.36894760 2.00000102 + 10 -11.36060148 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.343580 seconds (662.43 k allocations: 1.261 GiB, 13.27% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.368748 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.368748 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.597338 seconds 6.18e-01 Gb + Compute : 0.004716 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000165 + State 3: E(PT2) corr: -0.00033761 + State 4: E(PT2) corr: -0.00000286 + State 5: E(PT2) corr: -0.00000478 + State 6: E(PT2) corr: -0.00000319 + State 7: E(PT2) corr: -0.00000423 + State 8: E(PT2) corr: -0.00000320 + State 9: E(PT2) corr: -0.00012583 + State 10: E(PT2) corr: -0.00000325 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094927 + 3 -11.42365514 -11.42399275 + 4 -11.38212210 -11.38212496 + 5 -11.37938254 -11.37938732 + 6 -11.37089525 -11.37089844 + 7 -11.37086438 -11.37086861 + 8 -11.37081210 -11.37081531 + 9 -11.36894760 -11.36907343 + 10 -11.36060148 -11.36060473 + ......................................................................................| + Total time spent building PT1: 0.839753 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016204 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.183126 seconds (73.03 k allocations: 92.091 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42390733 -11.38212212* -11.37938350 -11.37089547* -11.37086495* -11.37081226* -11.36901439 -11.36060151* R: 2.1e-06* 4.9e-06* 8.2e-05 3.5e-06* 1.7e-05 2.8e-06* 3.3e-06* 4.1e-06* 3.6e-05 6.4e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42390741 -11.38212212* -11.37938351 -11.37089547* -11.37086495* -11.37081226* -11.36901442 -11.36060151* R: 3.5e-07* 7.4e-07* 4.0e-05 8.6e-07* 2.2e-05 1.4e-06* 2.8e-06* 8.1e-07* 4.4e-05 2.4e-06* LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42390741 -11.38212212* -11.37938351* -11.37089547* -11.37086495* -11.37081226* -11.36901442 -11.36060151* R: 6.6e-08* 2.1e-07* 1.0e-05 2.5e-07* 5.1e-06* 8.1e-07* 1.2e-06* 4.0e-07* 1.6e-05 9.1e-07* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42390741* -11.38212212* -11.37938351* -11.37089547* -11.37086495* -11.37081226* -11.36901443* -11.36060151* R: 2.0e-08* 4.5e-08* 3.6e-06* 9.9e-08* 2.0e-06* 4.6e-07* 6.3e-07* 2.6e-07* 8.5e-06* 5.5e-07* LinDep: 4.4e-16* + Diagonalization time: 0.181246 seconds + Compute : 0.009723 seconds (42.89 k allocations: 11.149 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42390741 1.99999985 + 4 -11.38212212 2.00000014 + 5 -11.37938351 0.00001774 + 6 -11.37089547 0.05571508 + 7 -11.37086495 2.00024266 + 8 -11.37081226 5.94452800 + 9 -11.36901443 2.00000106 + 10 -11.36060151 2.00000013 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42365514 -11.38212210 -11.37938254 -11.37089525 -11.37086438 -11.37081210 -11.36894760 -11.36060148 + E(PT2): -11.53111598 -11.45094927 -11.42399275 -11.38212496 -11.37938732 -11.37089844 -11.37086861 -11.37081531 -11.36907343 -11.36060473 + E(BST): -11.53111497 -11.45094762 -11.42390741 -11.38212212 -11.37938351 -11.37089547 -11.37086495 -11.37081226 -11.36901443 -11.36060151 + + + + + =================================================================== + BST Iteration: 43 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223812 seconds (242.48 k allocations: 114.627 MiB) + Compute : 0.010214 seconds (43.61 k allocations: 11.134 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42390741 1.99999985 + 4 -11.38212211 2.00000014 + 5 -11.37938323 0.00001774 + 6 -11.37089547 0.05571508 + 7 -11.37086495 2.00024266 + 8 -11.37081226 5.94452800 + 9 -11.36901442 2.00000106 + 10 -11.36060149 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.309840 seconds (662.29 k allocations: 1.261 GiB, 11.65% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13269 → 13213 + Iter: 2 13213 → 13169 + Iter: 3 13169 → 13169 + Compute Compressed FOIS: 1.333763 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.333763 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13169 + Compute : 0.598401 seconds 6.18e-01 Gb + Compute : 0.004366 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00033625 + State 4: E(PT2) corr: -0.00000286 + State 5: E(PT2) corr: -0.00000479 + State 6: E(PT2) corr: -0.00000318 + State 7: E(PT2) corr: -0.00000425 + State 8: E(PT2) corr: -0.00000319 + State 9: E(PT2) corr: -0.00012519 + State 10: E(PT2) corr: -0.00000325 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094927 + 3 -11.42390741 -11.42424366 + 4 -11.38212211 -11.38212497 + 5 -11.37938323 -11.37938803 + 6 -11.37089547 -11.37089865 + 7 -11.37086495 -11.37086920 + 8 -11.37081226 -11.37081546 + 9 -11.36901442 -11.36913961 + 10 -11.36060149 -11.36060475 + ......................................................................................| + Total time spent building PT1: 0.841289 seconds + FOIS compressed from: 13169 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.020515 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.194929 seconds (72.63 k allocations: 92.485 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42415831 -11.38212213* -11.37938421 -11.37089569* -11.37086552* -11.37081242* -11.36908088 -11.36060152* R: 2.0e-06* 4.8e-06* 8.1e-05 3.3e-06* 1.7e-05 2.7e-06* 3.2e-06* 4.0e-06* 3.6e-05 6.2e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42415838 -11.38212213* -11.37938421 -11.37089569* -11.37086552* -11.37081242* -11.36908091 -11.36060152* R: 3.3e-07* 7.5e-07* 3.9e-05 8.4e-07* 2.2e-05 1.4e-06* 2.9e-06* 7.9e-07* 4.4e-05 2.4e-06* LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42415838* -11.38212213* -11.37938421* -11.37089569* -11.37086552* -11.37081242* -11.36908092 -11.36060152* R: 6.4e-08* 2.1e-07* 9.7e-06* 2.4e-07* 5.0e-06* 8.0e-07* 1.2e-06* 3.9e-07* 1.6e-05 8.8e-07* LinDep: 1.3e-15* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42415838* -11.38212213* -11.37938421* -11.37089569* -11.37086552* -11.37081242* -11.36908092* -11.36060152* R: 2.0e-08* 4.4e-08* 3.8e-06* 8.9e-08* 2.0e-06* 4.5e-07* 6.3e-07* 2.5e-07* 8.3e-06* 5.5e-07* LinDep: 3.3e-16* + Diagonalization time: 0.182109 seconds + Compute : 0.010214 seconds (42.92 k allocations: 11.150 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42415838 1.99999985 + 4 -11.38212213 2.00000014 + 5 -11.37938421 0.00001785 + 6 -11.37089569 0.05327782 + 7 -11.37086552 2.00023731 + 8 -11.37081242 5.94695996 + 9 -11.36908092 2.00000109 + 10 -11.36060152 2.00000013 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42390741 -11.38212211 -11.37938323 -11.37089547 -11.37086495 -11.37081226 -11.36901442 -11.36060149 + E(PT2): -11.53111598 -11.45094927 -11.42424366 -11.38212497 -11.37938803 -11.37089865 -11.37086920 -11.37081546 -11.36913961 -11.36060475 + E(BST): -11.53111497 -11.45094762 -11.42415838 -11.38212213 -11.37938421 -11.37089569 -11.37086552 -11.37081242 -11.36908092 -11.36060152 + + + + + =================================================================== + BST Iteration: 44 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.219658 seconds (242.55 k allocations: 114.625 MiB) + Compute : 0.010014 seconds (43.41 k allocations: 11.125 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42415838 1.99999985 + 4 -11.38212212 2.00000014 + 5 -11.37938393 0.00001784 + 6 -11.37089569 0.05327782 + 7 -11.37086552 2.00023732 + 8 -11.37081242 5.94695996 + 9 -11.36908091 2.00000109 + 10 -11.36060150 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.533571 seconds (662.20 k allocations: 1.261 GiB, 24.78% gc time) + Now collect thread results : 0.000014 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.560888 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.560888 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.596289 seconds 6.18e-01 Gb + Compute : 0.004269 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00033489 + State 4: E(PT2) corr: -0.00000285 + State 5: E(PT2) corr: -0.00000480 + State 6: E(PT2) corr: -0.00000317 + State 7: E(PT2) corr: -0.00000428 + State 8: E(PT2) corr: -0.00000318 + State 9: E(PT2) corr: -0.00012453 + State 10: E(PT2) corr: -0.00000326 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094927 + 3 -11.42415838 -11.42449327 + 4 -11.38212212 -11.38212498 + 5 -11.37938393 -11.37938873 + 6 -11.37089569 -11.37089886 + 7 -11.37086552 -11.37086979 + 8 -11.37081242 -11.37081560 + 9 -11.36908091 -11.36920544 + 10 -11.36060150 -11.36060476 + ......................................................................................| + Total time spent building PT1: 0.836057 seconds + FOIS compressed from: 13155 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015120 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.180765 seconds (72.29 k allocations: 92.463 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42440801 -11.38212214* -11.37938491 -11.37089590* -11.37086610* -11.37081257* -11.36914703 -11.36060153* R: 1.9e-06* 4.7e-06* 7.9e-05 3.1e-06* 1.7e-05 2.6e-06* 3.2e-06* 3.9e-06* 3.6e-05 6.0e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42440807 -11.38212214* -11.37938491 -11.37089590* -11.37086610* -11.37081257* -11.36914706 -11.36060153* R: 3.2e-07* 7.2e-07* 3.9e-05 8.2e-07* 2.2e-05 1.4e-06* 3.0e-06* 7.6e-07* 4.5e-05 2.3e-06* LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42440808 -11.38212214* -11.37938492* -11.37089590* -11.37086610* -11.37081257* -11.36914706 -11.36060153* R: 6.1e-08* 2.0e-07* 1.0e-05 2.4e-07* 5.0e-06* 7.9e-07* 1.3e-06* 3.8e-07* 1.6e-05 8.9e-07* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42440808* -11.38212214* -11.37938492* -11.37089590* -11.37086610* -11.37081257* -11.36914707* -11.36060153* R: 1.9e-08* 4.2e-08* 3.6e-06* 9.3e-08* 2.0e-06* 4.3e-07* 6.6e-07* 2.4e-07* 8.4e-06* 5.5e-07* LinDep: 2.2e-16* + Diagonalization time: 0.179582 seconds + Compute : 0.010030 seconds (42.87 k allocations: 11.149 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42440808 1.99999984 + 4 -11.38212214 2.00000014 + 5 -11.37938492 0.00001795 + 6 -11.37089590 0.05092810 + 7 -11.37086610 2.00023206 + 8 -11.37081257 5.94930451 + 9 -11.36914707 2.00000114 + 10 -11.36060153 2.00000013 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42415838 -11.38212212 -11.37938393 -11.37089569 -11.37086552 -11.37081242 -11.36908091 -11.36060150 + E(PT2): -11.53111598 -11.45094927 -11.42449327 -11.38212498 -11.37938873 -11.37089886 -11.37086979 -11.37081560 -11.36920544 -11.36060476 + E(BST): -11.53111497 -11.45094762 -11.42440808 -11.38212214 -11.37938492 -11.37089590 -11.37086610 -11.37081257 -11.36914707 -11.36060153 + + + + + =================================================================== + BST Iteration: 45 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.218289 seconds (241.82 k allocations: 114.591 MiB) + Compute : 0.009880 seconds (43.39 k allocations: 11.124 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42440808 1.99999984 + 4 -11.38212213 2.00000014 + 5 -11.37938463 0.00001795 + 6 -11.37089590 0.05092810 + 7 -11.37086609 2.00023206 + 8 -11.37081257 5.94930451 + 9 -11.36914706 2.00000114 + 10 -11.36060151 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.321881 seconds (662.05 k allocations: 1.261 GiB, 11.97% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.347456 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.347456 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.600374 seconds 6.18e-01 Gb + Compute : 0.004320 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000103 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00033353 + State 4: E(PT2) corr: -0.00000285 + State 5: E(PT2) corr: -0.00000481 + State 6: E(PT2) corr: -0.00000316 + State 7: E(PT2) corr: -0.00000431 + State 8: E(PT2) corr: -0.00000318 + State 9: E(PT2) corr: -0.00012389 + State 10: E(PT2) corr: -0.00000326 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094927 + 3 -11.42440808 -11.42474161 + 4 -11.38212213 -11.38212498 + 5 -11.37938463 -11.37938944 + 6 -11.37089590 -11.37089906 + 7 -11.37086609 -11.37087040 + 8 -11.37081257 -11.37081575 + 9 -11.36914706 -11.36927095 + 10 -11.36060151 -11.36060477 + ......................................................................................| + Total time spent building PT1: 0.851828 seconds + FOIS compressed from: 13155 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016239 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.177493 seconds (72.80 k allocations: 92.526 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42465643 -11.38212215* -11.37938562 -11.37089611* -11.37086668* -11.37081272* -11.36921285 -11.36060154* R: 1.9e-06* 4.6e-06* 7.8e-05 3.0e-06* 1.7e-05 2.5e-06* 3.3e-06* 3.8e-06* 3.7e-05 5.8e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42465649 -11.38212215* -11.37938562 -11.37089611* -11.37086668* -11.37081272* -11.36921288 -11.36060154* R: 3.1e-07* 7.3e-07* 3.8e-05 8.0e-07* 2.2e-05 1.4e-06* 3.1e-06* 7.4e-07* 4.5e-05 2.3e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42465649* -11.38212215* -11.37938562* -11.37089611* -11.37086668* -11.37081272* -11.36921288 -11.36060154* R: 6.0e-08* 2.0e-07* 9.4e-06* 2.2e-07* 4.9e-06* 7.8e-07* 1.3e-06* 3.7e-07* 1.6e-05 8.6e-07* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42465649* -11.38212215* -11.37938562* -11.37089611* -11.37086668* -11.37081272* -11.36921288* -11.36060154* R: 1.9e-08* 4.2e-08* 3.6e-06* 8.4e-08* 2.0e-06* 4.3e-07* 6.6e-07* 2.4e-07* 8.3e-06* 5.6e-07* LinDep: 2.4e-15* + Diagonalization time: 0.173675 seconds + Compute : 0.009651 seconds (42.93 k allocations: 11.150 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42465649 1.99999984 + 4 -11.38212215 2.00000013 + 5 -11.37938562 0.00001805 + 6 -11.37089611 0.04868355 + 7 -11.37086668 2.00022694 + 8 -11.37081272 5.95154399 + 9 -11.36921288 2.00000118 + 10 -11.36060154 2.00000013 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42440808 -11.38212213 -11.37938463 -11.37089590 -11.37086609 -11.37081257 -11.36914706 -11.36060151 + E(PT2): -11.53111598 -11.45094927 -11.42474161 -11.38212498 -11.37938944 -11.37089906 -11.37087040 -11.37081575 -11.36927095 -11.36060477 + E(BST): -11.53111497 -11.45094762 -11.42465649 -11.38212215 -11.37938562 -11.37089611 -11.37086668 -11.37081272 -11.36921288 -11.36060154 + + + + + =================================================================== + BST Iteration: 46 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.221173 seconds (242.09 k allocations: 114.609 MiB) + Compute : 0.010021 seconds (43.40 k allocations: 11.125 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42465649 1.99999984 + 4 -11.38212214 2.00000013 + 5 -11.37938533 0.00001805 + 6 -11.37089611 0.04868355 + 7 -11.37086668 2.00022694 + 8 -11.37081272 5.95154399 + 9 -11.36921288 2.00000118 + 10 -11.36060152 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.524885 seconds (662.53 k allocations: 1.261 GiB, 23.91% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.548753 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.548753 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.606281 seconds 6.18e-01 Gb + Compute : 0.004190 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000102 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00033218 + State 4: E(PT2) corr: -0.00000285 + State 5: E(PT2) corr: -0.00000483 + State 6: E(PT2) corr: -0.00000315 + State 7: E(PT2) corr: -0.00000435 + State 8: E(PT2) corr: -0.00000317 + State 9: E(PT2) corr: -0.00012323 + State 10: E(PT2) corr: -0.00000326 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094928 + 3 -11.42465649 -11.42498867 + 4 -11.38212214 -11.38212499 + 5 -11.37938533 -11.37939016 + 6 -11.37089611 -11.37089926 + 7 -11.37086668 -11.37087103 + 8 -11.37081272 -11.37081589 + 9 -11.36921288 -11.36933611 + 10 -11.36060152 -11.36060479 + ......................................................................................| + Total time spent building PT1: 0.846392 seconds + FOIS compressed from: 13155 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015626 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.177782 seconds (72.33 k allocations: 92.471 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42490358 -11.38212215* -11.37938633 -11.37089631* -11.37086727* -11.37081286* -11.36927833 -11.36060155* R: 1.8e-06* 4.4e-06* 7.7e-05 2.8e-06* 1.7e-05 2.4e-06* 3.3e-06* 3.7e-06* 3.8e-05 5.7e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42490364 -11.38212215* -11.37938633 -11.37089631* -11.37086727* -11.37081286* -11.36927836 -11.36060155* R: 3.0e-07* 7.1e-07* 3.7e-05 7.9e-07* 2.2e-05 1.4e-06* 3.3e-06* 7.2e-07* 4.6e-05 2.3e-06* LinDep: 2.7e-15* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42490365* -11.38212215* -11.37938633* -11.37089631* -11.37086727* -11.37081286* -11.36927836 -11.36060155* R: 5.8e-08* 2.0e-07* 9.8e-06* 2.2e-07* 4.9e-06* 7.7e-07* 1.3e-06* 3.6e-07* 1.6e-05 8.7e-07* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42490365* -11.38212215* -11.37938633* -11.37089631* -11.37086727* -11.37081286* -11.36927836* -11.36060155* R: 1.8e-08* 4.0e-08* 4.0e-06* 8.8e-08* 1.9e-06* 4.2e-07* 7.0e-07* 2.3e-07* 8.4e-06* 5.6e-07* LinDep: 3.3e-15* + Diagonalization time: 0.180024 seconds + Compute : 0.009741 seconds (43.02 k allocations: 11.154 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42490365 1.99999984 + 4 -11.38212215 2.00000013 + 5 -11.37938633 0.00001815 + 6 -11.37089631 0.04657369 + 7 -11.37086727 2.00022191 + 8 -11.37081286 5.95364889 + 9 -11.36927836 2.00000124 + 10 -11.36060155 2.00000013 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42465649 -11.38212214 -11.37938533 -11.37089611 -11.37086668 -11.37081272 -11.36921288 -11.36060152 + E(PT2): -11.53111598 -11.45094928 -11.42498867 -11.38212499 -11.37939016 -11.37089926 -11.37087103 -11.37081589 -11.36933611 -11.36060479 + E(BST): -11.53111497 -11.45094762 -11.42490365 -11.38212215 -11.37938633 -11.37089631 -11.37086727 -11.37081286 -11.36927836 -11.36060155 + + + + + =================================================================== + BST Iteration: 47 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.218990 seconds (241.56 k allocations: 80.303 MiB) + Compute : 0.009657 seconds (43.29 k allocations: 11.120 MiB) + Root Energy S2 + 1 -11.53111495 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42490365 1.99999984 + 4 -11.38212215 2.00000013 + 5 -11.37938604 0.00001815 + 6 -11.37089631 0.04657369 + 7 -11.37086727 2.00022192 + 8 -11.37081286 5.95364889 + 9 -11.36927836 2.00000123 + 10 -11.36060154 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.322355 seconds (662.05 k allocations: 1.261 GiB, 11.52% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.347468 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.347468 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.591181 seconds 6.18e-01 Gb + Compute : 0.004721 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000102 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00033082 + State 4: E(PT2) corr: -0.00000285 + State 5: E(PT2) corr: -0.00000484 + State 6: E(PT2) corr: -0.00000314 + State 7: E(PT2) corr: -0.00000441 + State 8: E(PT2) corr: -0.00000316 + State 9: E(PT2) corr: -0.00012258 + State 10: E(PT2) corr: -0.00000326 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094762 -11.45094928 + 3 -11.42490365 -11.42523446 + 4 -11.38212215 -11.38212500 + 5 -11.37938604 -11.37939088 + 6 -11.37089631 -11.37089945 + 7 -11.37086727 -11.37087168 + 8 -11.37081286 -11.37081602 + 9 -11.36927836 -11.36940094 + 10 -11.36060154 -11.36060480 + ......................................................................................| + Total time spent building PT1: 0.825915 seconds + FOIS compressed from: 13155 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016604 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.180418 seconds (72.39 k allocations: 92.072 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42514946 -11.38212216* -11.37938704 -11.37089651* -11.37086788* -11.37081300* -11.36934348 -11.36060157* R: 1.8e-06* 4.3e-06* 7.6e-05 2.7e-06* 1.7e-05 2.3e-06* 3.4e-06* 3.6e-06* 3.8e-05 5.5e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42514952 -11.38212216* -11.37938705 -11.37089651* -11.37086788* -11.37081300* -11.36934352 -11.36060157* R: 3.0e-07* 7.2e-07* 3.6e-05 7.8e-07* 2.2e-05 1.4e-06* 3.5e-06* 7.0e-07* 4.7e-05 2.3e-06* LinDep: 4.2e-15* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42514952* -11.38212216* -11.37938705* -11.37089651* -11.37086788* -11.37081300* -11.36934352 -11.36060157* R: 5.7e-08* 2.0e-07* 9.2e-06* 2.1e-07* 4.8e-06* 7.6e-07* 1.4e-06* 3.5e-07* 1.6e-05 8.4e-07* LinDep: 6.0e-15* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42514952* -11.38212216* -11.37938705* -11.37089651* -11.37086788* -11.37081300* -11.36934352* -11.36060157* R: 1.8e-08* 4.1e-08* 3.7e-06* 8.1e-08* 2.0e-06* 4.1e-07* 7.2e-07* 2.2e-07* 8.3e-06* 5.6e-07* LinDep: 5.3e-15* + Diagonalization time: 0.180549 seconds + Compute : 0.010082 seconds (42.90 k allocations: 11.149 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42514952 1.99999983 + 4 -11.38212216 2.00000013 + 5 -11.37938705 0.00001825 + 6 -11.37089651 0.04455433 + 7 -11.37086788 2.00021692 + 8 -11.37081300 5.95566349 + 9 -11.36934352 2.00000129 + 10 -11.36060157 2.00000012 + ==================================================================| + E(Reference): -11.53111495 -11.45094762 -11.42490365 -11.38212215 -11.37938604 -11.37089631 -11.37086727 -11.37081286 -11.36927836 -11.36060154 + E(PT2): -11.53111598 -11.45094928 -11.42523446 -11.38212500 -11.37939088 -11.37089945 -11.37087168 -11.37081602 -11.36940094 -11.36060480 + E(BST): -11.53111497 -11.45094762 -11.42514952 -11.38212216 -11.37938705 -11.37089651 -11.37086788 -11.37081300 -11.36934352 -11.36060157 + + + + + =================================================================== + BST Iteration: 48 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228617 seconds (242.94 k allocations: 114.637 MiB) + Compute : 0.010084 seconds (43.40 k allocations: 11.125 MiB) + Root Energy S2 + 1 -11.53111496 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42514952 1.99999983 + 4 -11.38212215 2.00000013 + 5 -11.37938675 0.00001825 + 6 -11.37089651 0.04455433 + 7 -11.37086788 2.00021692 + 8 -11.37081300 5.95566349 + 9 -11.36934352 2.00000129 + 10 -11.36060155 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.557244 seconds (662.02 k allocations: 1.261 GiB, 24.69% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.580745 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.580745 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.595215 seconds 6.18e-01 Gb + Compute : 0.004572 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000102 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00032946 + State 4: E(PT2) corr: -0.00000285 + State 5: E(PT2) corr: -0.00000485 + State 6: E(PT2) corr: -0.00000313 + State 7: E(PT2) corr: -0.00000448 + State 8: E(PT2) corr: -0.00000315 + State 9: E(PT2) corr: -0.00012193 + State 10: E(PT2) corr: -0.00000326 + Root E(0) E(2) + 1 -11.53111496 -11.53111598 + 2 -11.45094762 -11.45094928 + 3 -11.42514952 -11.42547898 + 4 -11.38212215 -11.38212500 + 5 -11.37938675 -11.37939160 + 6 -11.37089651 -11.37089964 + 7 -11.37086788 -11.37087235 + 8 -11.37081300 -11.37081615 + 9 -11.36934352 -11.36946545 + 10 -11.36060155 -11.36060481 + ......................................................................................| + Total time spent building PT1: 0.831371 seconds + FOIS compressed from: 13155 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016240 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.181382 seconds (72.54 k allocations: 92.480 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42539407 -11.38212217* -11.37938776 -11.37089671* -11.37086850* -11.37081314* -11.36940831 -11.36060158* R: 1.7e-06* 4.2e-06* 7.5e-05 2.6e-06* 1.7e-05 2.3e-06* 3.6e-06* 3.5e-06* 4.0e-05 5.3e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42539412 -11.38212217* -11.37938776 -11.37089671* -11.37086850* -11.37081314* -11.36940835 -11.36060158* R: 2.9e-07* 6.9e-07* 3.6e-05 7.6e-07* 2.2e-05 1.4e-06* 3.8e-06* 6.8e-07* 4.9e-05 2.3e-06* LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42539413* -11.38212217* -11.37938776* -11.37089671* -11.37086850* -11.37081314* -11.36940835 -11.36060158* R: 5.5e-08* 1.9e-07* 9.4e-06* 2.1e-07* 4.9e-06* 7.6e-07* 1.4e-06* 3.4e-07* 1.6e-05 8.4e-07* LinDep: 1.3e-15* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42539413* -11.38212217* -11.37938776* -11.37089671* -11.37086850* -11.37081314* -11.36940835* -11.36060158* R: 1.7e-08* 3.9e-08* 3.8e-06* 8.5e-08* 1.9e-06* 4.0e-07* 7.6e-07* 2.2e-07* 8.5e-06* 5.6e-07* LinDep: 3.1e-15* + Diagonalization time: 0.180942 seconds + Compute : 0.010083 seconds (42.90 k allocations: 11.149 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42539413 1.99999983 + 4 -11.38212217 2.00000013 + 5 -11.37938776 0.00001835 + 6 -11.37089671 0.04260575 + 7 -11.37086850 2.00021220 + 8 -11.37081314 5.95760723 + 9 -11.36940835 2.00000136 + 10 -11.36060158 2.00000012 + ==================================================================| + E(Reference): -11.53111496 -11.45094762 -11.42514952 -11.38212215 -11.37938675 -11.37089651 -11.37086788 -11.37081300 -11.36934352 -11.36060155 + E(PT2): -11.53111598 -11.45094928 -11.42547898 -11.38212500 -11.37939160 -11.37089964 -11.37087235 -11.37081615 -11.36946545 -11.36060481 + E(BST): -11.53111497 -11.45094762 -11.42539413 -11.38212217 -11.37938776 -11.37089671 -11.37086850 -11.37081314 -11.36940835 -11.36060158 + + + + + =================================================================== + BST Iteration: 49 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222449 seconds (242.14 k allocations: 114.603 MiB) + Compute : 0.009755 seconds (43.40 k allocations: 11.126 MiB) + Root Energy S2 + 1 -11.53111496 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42539413 1.99999983 + 4 -11.38212216 2.00000013 + 5 -11.37938746 0.00001835 + 6 -11.37089671 0.04260575 + 7 -11.37086850 2.00021220 + 8 -11.37081314 5.95760723 + 9 -11.36940835 2.00000136 + 10 -11.36060156 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.171660 seconds (662.18 k allocations: 1.261 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.199599 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.199599 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.587363 seconds 6.18e-01 Gb + Compute : 0.004344 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000102 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00032810 + State 4: E(PT2) corr: -0.00000285 + State 5: E(PT2) corr: -0.00000486 + State 6: E(PT2) corr: -0.00000312 + State 7: E(PT2) corr: -0.00000457 + State 8: E(PT2) corr: -0.00000314 + State 9: E(PT2) corr: -0.00012128 + State 10: E(PT2) corr: -0.00000327 + Root E(0) E(2) + 1 -11.53111496 -11.53111598 + 2 -11.45094762 -11.45094928 + 3 -11.42539413 -11.42572222 + 4 -11.38212216 -11.38212501 + 5 -11.37938746 -11.37939232 + 6 -11.37089671 -11.37089983 + 7 -11.37086850 -11.37087307 + 8 -11.37081314 -11.37081628 + 9 -11.36940835 -11.36952963 + 10 -11.36060156 -11.36060483 + ......................................................................................| + Total time spent building PT1: 1.001037 seconds + FOIS compressed from: 13155 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1002 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015188 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1002 + Cache Hamiltonian: 0.183045 seconds (72.73 k allocations: 92.528 MiB) + Iter: 1 SS: 10 E: -11.53111497* -11.45094762* -11.42563740 -11.38212218* -11.37938848 -11.37089690* -11.37086914* -11.37081327* -11.36947283 -11.36060159* R: 1.7e-06* 4.1e-06* 7.5e-05 2.5e-06* 1.7e-05 2.2e-06* 3.8e-06* 3.4e-06* 4.2e-05 5.2e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111497* -11.45094762* -11.42563745 -11.38212218* -11.37938848 -11.37089690* -11.37086914* -11.37081327* -11.36947287 -11.36060159* R: 2.9e-07* 7.0e-07* 3.4e-05 7.5e-07* 2.2e-05 1.4e-06* 4.0e-06* 6.7e-07* 5.1e-05 2.3e-06* LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111497* -11.45094762* -11.42563746* -11.38212218* -11.37938848* -11.37089690* -11.37086914* -11.37081327* -11.36947288 -11.36060159* R: 5.5e-08* 1.9e-07* 8.8e-06* 2.0e-07* 4.8e-06* 7.5e-07* 1.4e-06* 3.4e-07* 1.6e-05 8.0e-07* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111497* -11.45094762* -11.42563746* -11.38212218* -11.37938848* -11.37089690* -11.37086914* -11.37081327* -11.36947288* -11.36060159* R: 1.8e-08* 4.0e-08* 3.6e-06* 7.9e-08* 2.0e-06* 4.0e-07* 7.9e-07* 2.2e-07* 8.3e-06* 5.6e-07* LinDep: 1.0e-15* + Diagonalization time: 0.174884 seconds + Compute : 0.009694 seconds (42.97 k allocations: 11.153 MiB) + Root Energy S2 + 1 -11.53111497 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42563746 1.99999983 + 4 -11.38212218 2.00000013 + 5 -11.37938848 0.00001845 + 6 -11.37089690 0.04071585 + 7 -11.37086914 2.00020738 + 8 -11.37081327 5.95949260 + 9 -11.36947288 2.00000143 + 10 -11.36060159 2.00000012 + ==================================================================| + E(Reference): -11.53111496 -11.45094762 -11.42539413 -11.38212216 -11.37938746 -11.37089671 -11.37086850 -11.37081314 -11.36940835 -11.36060156 + E(PT2): -11.53111598 -11.45094928 -11.42572222 -11.38212501 -11.37939232 -11.37089983 -11.37087307 -11.37081628 -11.36952963 -11.36060483 + E(BST): -11.53111497 -11.45094762 -11.42563746 -11.38212218 -11.37938848 -11.37089690 -11.37086914 -11.37081327 -11.36947288 -11.36060159 + + + + + =================================================================== + BST Iteration: 50 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1002 → 984 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.218225 seconds (242.46 k allocations: 114.624 MiB) + Compute : 0.010723 seconds (43.34 k allocations: 11.123 MiB) + Root Energy S2 + 1 -11.53111496 0.00000147 + 2 -11.45094762 2.00000019 + 3 -11.42563746 1.99999983 + 4 -11.38212217 2.00000013 + 5 -11.37938817 0.00001845 + 6 -11.37089690 0.04071585 + 7 -11.37086914 2.00020738 + 8 -11.37081327 5.95949260 + 9 -11.36947288 2.00000143 + 10 -11.36060157 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.158498 seconds (662.25 k allocations: 1.261 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.183306 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.183306 seconds + + Compute PT1 wavefunction. Reference space dim: 984 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 1.022686 seconds 6.18e-01 Gb + Compute : 0.004252 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000102 + State 2: E(PT2) corr: -0.00000166 + State 3: E(PT2) corr: -0.00032674 + State 4: E(PT2) corr: -0.00000285 + State 5: E(PT2) corr: -0.00000487 + State 6: E(PT2) corr: -0.00000311 + State 7: E(PT2) corr: -0.00000470 + State 8: E(PT2) corr: -0.00000314 + State 9: E(PT2) corr: -0.00012063 + State 10: E(PT2) corr: -0.00000327 + Root E(0) E(2) + 1 -11.53111496 -11.53111598 + 2 -11.45094762 -11.45094928 + 3 -11.42563746 -11.42596420 + 4 -11.38212217 -11.38212502 + 5 -11.37938817 -11.37939305 + 6 -11.37089690 -11.37090001 + 7 -11.37086914 -11.37087384 + 8 -11.37081327 -11.37081641 + 9 -11.36947288 -11.36959351 + 10 -11.36060157 -11.36060484 + ......................................................................................| + Total time spent building PT1: 1.266740 seconds + FOIS compressed from: 13155 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 984 → 1026 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015298 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1026 + Cache Hamiltonian: 0.186827 seconds (72.45 k allocations: 93.878 MiB) + Iter: 1 SS: 10 E: -11.53111497 -11.45094762 -11.42587946 -11.38212218 -11.37938920 -11.37089709 -11.37086980 -11.37081340 -11.36953706 -11.36060160 R: 8.5e-05 3.8e-04 1.0e-04 1.6e-04 4.0e-04 1.3e-04 1.1e-04 2.5e-04 1.5e-04 4.6e-04 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111498 -11.45094784 -11.42587950 -11.38212223 -11.37938949 -11.37089713 -11.37086983 -11.37081352 -11.36953714 -11.36060199 R: 1.2e-05 2.8e-05 6.8e-05 1.9e-05 6.5e-05 2.4e-05 1.3e-05 3.7e-05 5.9e-05 6.4e-05 LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111499* -11.45094785* -11.42587953 -11.38212223* -11.37938950 -11.37089713* -11.37086983* -11.37081353* -11.36953718 -11.36060200 R: 1.8e-06* 4.5e-06* 2.6e-05 3.8e-06* 2.3e-05 5.7e-06* 3.4e-06* 8.3e-06* 4.6e-05 1.5e-05 LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094785* -11.42587953* -11.38212223* -11.37938951 -11.37089713* -11.37086983* -11.37081353* -11.36953719 -11.36060200* R: 3.6e-07* 1.4e-06* 6.2e-06* 1.2e-06* 1.3e-05 1.8e-06* 1.5e-06* 2.4e-06* 1.9e-05 3.3e-06* LinDep: 1.2e-15* + Iter: 5 SS: 50 E: -11.53111499* -11.45094785* -11.42587953* -11.38212223* -11.37938951 -11.37089713* -11.37086983* -11.37081353* -11.36953719* -11.36060200* R: 7.1e-08* 4.0e-07* 1.8e-06* 4.3e-07* 1.1e-05 7.5e-07* 8.2e-07* 8.9e-07* 9.9e-06* 1.0e-06* LinDep: 1.4e-15* + Iter: 6 SS: 60 E: -11.53111499* -11.45094785* -11.42587953* -11.38212223* -11.37938951* -11.37089713* -11.37086983* -11.37081353* -11.36953719* -11.36060200* R: 1.8e-08* 1.2e-07* 1.1e-06* 1.9e-07* 3.2e-06* 4.4e-07* 4.9e-07* 3.8e-07* 5.2e-06* 6.2e-07* LinDep: 8.9e-16* + Diagonalization time: 0.271491 seconds + Compute : 0.009810 seconds (42.97 k allocations: 11.374 MiB) + Root Energy S2 + 1 -11.53111499 0.00000146 + 2 -11.45094785 2.00000020 + 3 -11.42587953 1.99999983 + 4 -11.38212223 2.00000013 + 5 -11.37938951 0.00001818 + 6 -11.37089713 0.03947795 + 7 -11.37086983 2.00020283 + 8 -11.37081353 5.96072588 + 9 -11.36953719 2.00000152 + 10 -11.36060200 2.00000013 + ==================================================================| + E(Reference): -11.53111496 -11.45094762 -11.42563746 -11.38212217 -11.37938817 -11.37089690 -11.37086914 -11.37081327 -11.36947288 -11.36060157 + E(PT2): -11.53111598 -11.45094928 -11.42596420 -11.38212502 -11.37939305 -11.37090001 -11.37087384 -11.37081641 -11.36959351 -11.36060484 + E(BST): -11.53111499 -11.45094785 -11.42587953 -11.38212223 -11.37938951 -11.37089713 -11.37086983 -11.37081353 -11.36953719 -11.36060200 + + + + + =================================================================== + BST Iteration: 51 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1026 → 1008 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.232950 seconds (239.02 k allocations: 67.283 MiB) + Compute : 0.009807 seconds (42.79 k allocations: 10.263 MiB) + Root Energy S2 + 1 -11.53111497 0.00000146 + 2 -11.45094784 2.00000020 + 3 -11.42587953 1.99999983 + 4 -11.38212222 2.00000013 + 5 -11.37938919 0.00001818 + 6 -11.37089713 0.03947795 + 7 -11.37086983 2.00020283 + 8 -11.37081353 5.96072588 + 9 -11.36953719 2.00000152 + 10 -11.36060198 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.168465 seconds (662.73 k allocations: 1.276 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13208 → 13105 + Iter: 2 13105 → 13061 + Iter: 3 13061 → 13061 + Compute Compressed FOIS: 1.193267 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.193267 seconds + + Compute PT1 wavefunction. Reference space dim: 1008 + + |...................................BST-PT2............................................ + Length of input FOIS: 13061 + Compute : 0.783150 seconds 6.10e-01 Gb + Compute : 0.004241 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000101 + State 2: E(PT2) corr: -0.00000147 + State 3: E(PT2) corr: -0.00032543 + State 4: E(PT2) corr: -0.00000281 + State 5: E(PT2) corr: -0.00000462 + State 6: E(PT2) corr: -0.00000307 + State 7: E(PT2) corr: -0.00000486 + State 8: E(PT2) corr: -0.00000302 + State 9: E(PT2) corr: -0.00011996 + State 10: E(PT2) corr: -0.00000292 + Root E(0) E(2) + 1 -11.53111497 -11.53111598 + 2 -11.45094784 -11.45094931 + 3 -11.42587953 -11.42620496 + 4 -11.38212222 -11.38212503 + 5 -11.37938919 -11.37939381 + 6 -11.37089713 -11.37090020 + 7 -11.37086983 -11.37087469 + 8 -11.37081353 -11.37081655 + 9 -11.36953719 -11.36965714 + 10 -11.36060198 -11.36060490 + ......................................................................................| + Total time spent building PT1: 1.039884 seconds + FOIS compressed from: 13061 → 12937 (thresh_foi = 1.0e-05) + + Variational space increased from: 1008 → 1026 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015233 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1026 + Cache Hamiltonian: 0.194301 seconds (72.80 k allocations: 93.889 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094785* -11.42612042 -11.38212224* -11.37939023 -11.37089731* -11.37087052* -11.37081365* -11.36960111 -11.36060202* R: 1.6e-06* 3.3e-06* 7.5e-05 5.1e-06* 1.7e-05 2.8e-06* 4.9e-06* 4.0e-06* 5.0e-05 3.1e-06* LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094785* -11.42612048 -11.38212224* -11.37939023 -11.37089731* -11.37087052* -11.37081365* -11.36960117 -11.36060202* R: 3.0e-07* 9.6e-07* 3.2e-05 1.1e-06* 2.1e-05 1.4e-06* 4.8e-06* 8.2e-07* 5.7e-05 2.2e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111499* -11.45094785* -11.42612048* -11.38212224* -11.37939023* -11.37089731* -11.37087052* -11.37081365* -11.36960118 -11.36060202* R: 6.4e-08* 2.7e-07* 9.3e-06* 3.1e-07* 5.4e-06* 7.3e-07* 1.6e-06* 3.4e-07* 1.8e-05 9.2e-07* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094785* -11.42612048* -11.38212224* -11.37939023* -11.37089731* -11.37087052* -11.37081365* -11.36960118* -11.36060202* R: 1.8e-08* 7.1e-08* 3.5e-06* 1.2e-07* 2.5e-06* 5.0e-07* 8.4e-07* 2.7e-07* 8.8e-06* 5.6e-07* LinDep: 1.0e-15* + Diagonalization time: 0.186827 seconds + Compute : 0.010731 seconds (43.05 k allocations: 11.378 MiB) + Root Energy S2 + 1 -11.53111499 0.00000145 + 2 -11.45094785 2.00000020 + 3 -11.42612048 1.99999983 + 4 -11.38212224 2.00000013 + 5 -11.37939023 0.00001821 + 6 -11.37089731 0.03783191 + 7 -11.37087052 2.00019818 + 8 -11.37081365 5.96236734 + 9 -11.36960118 2.00000161 + 10 -11.36060202 2.00000013 + ==================================================================| + E(Reference): -11.53111497 -11.45094784 -11.42587953 -11.38212222 -11.37938919 -11.37089713 -11.37086983 -11.37081353 -11.36953719 -11.36060198 + E(PT2): -11.53111598 -11.45094931 -11.42620496 -11.38212503 -11.37939381 -11.37090020 -11.37087469 -11.37081655 -11.36965714 -11.36060490 + E(BST): -11.53111499 -11.45094785 -11.42612048 -11.38212224 -11.37939023 -11.37089731 -11.37087052 -11.37081365 -11.36960118 -11.36060202 + + + + + =================================================================== + BST Iteration: 52 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1026 → 1026 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.252066 seconds (243.81 k allocations: 118.758 MiB) + Compute : 0.010458 seconds (43.47 k allocations: 11.660 MiB) + Root Energy S2 + 1 -11.53111499 0.00000145 + 2 -11.45094785 2.00000020 + 3 -11.42612048 1.99999983 + 4 -11.38212224 2.00000013 + 5 -11.37939023 0.00001821 + 6 -11.37089731 0.03783191 + 7 -11.37087052 2.00019818 + 8 -11.37081365 5.96236734 + 9 -11.36960118 2.00000161 + 10 -11.36060202 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.217000 seconds (662.33 k allocations: 1.287 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.242272 seconds 1.40e+00 Gb + Total time spent building FOIS: 1.242272 seconds + + Compute PT1 wavefunction. Reference space dim: 1026 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 1.048173 seconds 6.34e-01 Gb + Compute : 0.004188 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000146 + State 3: E(PT2) corr: -0.00032411 + State 4: E(PT2) corr: -0.00000280 + State 5: E(PT2) corr: -0.00000433 + State 6: E(PT2) corr: -0.00000306 + State 7: E(PT2) corr: -0.00000519 + State 8: E(PT2) corr: -0.00000301 + State 9: E(PT2) corr: -0.00011931 + State 10: E(PT2) corr: -0.00000290 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094785 -11.45094931 + 3 -11.42612048 -11.42644459 + 4 -11.38212224 -11.38212504 + 5 -11.37939023 -11.37939456 + 6 -11.37089731 -11.37090037 + 7 -11.37087052 -11.37087572 + 8 -11.37081365 -11.37081667 + 9 -11.36960118 -11.36972049 + 10 -11.36060202 -11.36060491 + ......................................................................................| + Total time spent building PT1: 1.297163 seconds + FOIS compressed from: 13155 → 13031 (thresh_foi = 1.0e-05) + + Variational space increased from: 1026 → 1026 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015412 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1026 + Cache Hamiltonian: 0.178545 seconds (73.04 k allocations: 93.905 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094785* -11.42636022 -11.38212225* -11.37939096 -11.37089749* -11.37087125* -11.37081378* -11.36966491 -11.36060203* R: 1.4e-06* 3.1e-06* 7.7e-05 4.5e-06* 1.7e-05 2.5e-06* 5.7e-06* 3.5e-06* 6.0e-05 3.0e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094785* -11.42636028 -11.38212225* -11.37939097 -11.37089749* -11.37087125* -11.37081378* -11.36966501 -11.36060203* R: 2.7e-07* 8.9e-07* 3.3e-05 1.0e-06* 2.1e-05 1.3e-06* 6.2e-06* 7.2e-07* 7.2e-05 2.4e-06* LinDep: 4.0e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094785* -11.42636028* -11.38212225* -11.37939097* -11.37089749* -11.37087125* -11.37081378* -11.36966503 -11.36060203* R: 6.1e-08* 2.4e-07* 8.0e-06* 2.7e-07* 4.3e-06* 7.2e-07* 1.6e-06* 3.3e-07* 1.6e-05 7.9e-07* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094785* -11.42636028* -11.38212225* -11.37939097* -11.37089749* -11.37087125* -11.37081378* -11.36966503* -11.36060203* R: 1.8e-08* 6.5e-08* 2.9e-06* 1.1e-07* 1.9e-06* 4.0e-07* 9.0e-07* 2.4e-07* 8.6e-06* 5.6e-07* LinDep: 5.6e-15* + Diagonalization time: 0.189984 seconds + Compute : 0.010427 seconds (42.80 k allocations: 11.367 MiB) + Root Energy S2 + 1 -11.53111499 0.00000145 + 2 -11.45094785 2.00000020 + 3 -11.42636028 1.99999983 + 4 -11.38212225 2.00000013 + 5 -11.37939097 0.00001853 + 6 -11.37089749 0.03619181 + 7 -11.37087125 2.00019363 + 8 -11.37081378 5.96400307 + 9 -11.36966503 2.00000172 + 10 -11.36060203 2.00000013 + ==================================================================| + E(Reference): -11.53111499 -11.45094785 -11.42612048 -11.38212224 -11.37939023 -11.37089731 -11.37087052 -11.37081365 -11.36960118 -11.36060202 + E(PT2): -11.53111598 -11.45094931 -11.42644459 -11.38212504 -11.37939456 -11.37090037 -11.37087572 -11.37081667 -11.36972049 -11.36060491 + E(BST): -11.53111499 -11.45094785 -11.42636028 -11.38212225 -11.37939097 -11.37089749 -11.37087125 -11.37081378 -11.36966503 -11.36060203 + + + + + =================================================================== + BST Iteration: 53 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1026 → 1026 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.239574 seconds (242.27 k allocations: 118.705 MiB) + Compute : 0.010100 seconds (43.26 k allocations: 10.388 MiB) + Root Energy S2 + 1 -11.53111499 0.00000145 + 2 -11.45094785 2.00000020 + 3 -11.42636028 1.99999983 + 4 -11.38212225 2.00000013 + 5 -11.37939097 0.00001853 + 6 -11.37089749 0.03619181 + 7 -11.37087125 2.00019363 + 8 -11.37081378 5.96400307 + 9 -11.36966503 2.00000172 + 10 -11.36060203 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.195464 seconds (662.47 k allocations: 1.287 GiB) + Now collect thread results : 0.000032 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13105 + Iter: 2 13105 → 13061 + Iter: 3 13061 → 13061 + Compute Compressed FOIS: 1.231574 seconds 1.40e+00 Gb + Total time spent building FOIS: 1.231574 seconds + + Compute PT1 wavefunction. Reference space dim: 1026 + + |...................................BST-PT2............................................ + Length of input FOIS: 13061 + Compute : 0.618480 seconds 6.55e-01 Gb + Compute : 0.004285 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000147 + State 3: E(PT2) corr: -0.00032271 + State 4: E(PT2) corr: -0.00000280 + State 5: E(PT2) corr: -0.00000433 + State 6: E(PT2) corr: -0.00000305 + State 7: E(PT2) corr: -0.00000594 + State 8: E(PT2) corr: -0.00000300 + State 9: E(PT2) corr: -0.00011875 + State 10: E(PT2) corr: -0.00000290 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094785 -11.45094931 + 3 -11.42636028 -11.42668299 + 4 -11.38212225 -11.38212504 + 5 -11.37939097 -11.37939530 + 6 -11.37089749 -11.37090055 + 7 -11.37087125 -11.37087719 + 8 -11.37081378 -11.37081678 + 9 -11.36966503 -11.36978377 + 10 -11.36060203 -11.36060493 + ......................................................................................| + Total time spent building PT1: 1.037048 seconds + FOIS compressed from: 13061 → 12937 (thresh_foi = 1.0e-05) + + Variational space increased from: 1026 → 1026 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016512 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1026 + Cache Hamiltonian: 0.178393 seconds (73.36 k allocations: 93.946 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094785* -11.42659866 -11.38212225* -11.37939170 -11.37089767* -11.37087203* -11.37081390* -11.36972890 -11.36060205* R: 1.4e-06* 2.9e-06* 8.1e-05 4.0e-06* 1.6e-05 2.2e-06* 7.8e-06* 3.2e-06* 8.4e-05 2.9e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094785* -11.42659873 -11.38212225* -11.37939170 -11.37089767* -11.37087203* -11.37081390* -11.36972912 -11.36060205* R: 2.6e-07* 8.2e-07* 2.6e-05 8.9e-07* 2.0e-05 1.3e-06* 7.1e-06* 6.7e-07* 8.0e-05 2.2e-06* LinDep: 3.1e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094785* -11.42659874* -11.38212225* -11.37939170* -11.37089767* -11.37087203* -11.37081390* -11.36972914 -11.36060205* R: 5.8e-08* 2.2e-07* 6.9e-06* 2.5e-07* 4.1e-06* 6.8e-07* 1.9e-06* 3.1e-07* 1.8e-05 7.4e-07* LinDep: 4.4e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094785* -11.42659874* -11.38212225* -11.37939170* -11.37089767* -11.37087203* -11.37081390* -11.36972914 -11.36060205* R: 1.7e-08* 6.1e-08* 3.4e-06* 1.1e-07* 2.0e-06* 4.0e-07* 1.1e-06* 2.2e-07* 1.0e-05 6.7e-07* LinDep: 0.0e+00* + Iter: 5 SS: 50 E: -11.53111499* -11.45094785* -11.42659874* -11.38212225* -11.37939170* -11.37089767* -11.37087203* -11.37081390* -11.36972914* -11.36060205* R: 4.7e-09* 2.1e-08* 1.5e-06* 7.9e-08* 1.3e-06* 1.8e-07* 8.2e-07* 1.4e-07* 8.0e-06* 6.9e-07* LinDep: 1.0e-15* + Diagonalization time: 0.229761 seconds + Compute : 0.010259 seconds (42.97 k allocations: 11.374 MiB) + Root Energy S2 + 1 -11.53111499 0.00000145 + 2 -11.45094785 2.00000020 + 3 -11.42659874 1.99999983 + 4 -11.38212225 2.00000013 + 5 -11.37939170 0.00001874 + 6 -11.37089767 0.03464996 + 7 -11.37087203 2.00018926 + 8 -11.37081390 5.96554058 + 9 -11.36972914 2.00000185 + 10 -11.36060205 2.00000013 + ==================================================================| + E(Reference): -11.53111499 -11.45094785 -11.42636028 -11.38212225 -11.37939097 -11.37089749 -11.37087125 -11.37081378 -11.36966503 -11.36060203 + E(PT2): -11.53111598 -11.45094931 -11.42668299 -11.38212504 -11.37939530 -11.37090055 -11.37087719 -11.37081678 -11.36978377 -11.36060493 + E(BST): -11.53111499 -11.45094785 -11.42659874 -11.38212225 -11.37939170 -11.37089767 -11.37087203 -11.37081390 -11.36972914 -11.36060205 + + + + + =================================================================== + BST Iteration: 54 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1026 → 1026 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.230415 seconds (242.56 k allocations: 118.714 MiB) + Compute : 0.010406 seconds (43.31 k allocations: 11.654 MiB) + Root Energy S2 + 1 -11.53111499 0.00000145 + 2 -11.45094785 2.00000020 + 3 -11.42659874 1.99999983 + 4 -11.38212225 2.00000013 + 5 -11.37939170 0.00001874 + 6 -11.37089767 0.03464996 + 7 -11.37087203 2.00018926 + 8 -11.37081390 5.96554058 + 9 -11.36972914 2.00000185 + 10 -11.36060205 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.189302 seconds (662.30 k allocations: 1.287 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13255 → 13105 + Iter: 2 13105 → 13061 + Iter: 3 13061 → 13061 + Compute Compressed FOIS: 1.217131 seconds 1.40e+00 Gb + Total time spent building FOIS: 1.217131 seconds + + Compute PT1 wavefunction. Reference space dim: 1026 + + |...................................BST-PT2............................................ + Length of input FOIS: 13061 + Compute : 0.613200 seconds 6.55e-01 Gb + Compute : 0.004279 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000147 + State 3: E(PT2) corr: -0.00032129 + State 4: E(PT2) corr: -0.00000280 + State 5: E(PT2) corr: -0.00000434 + State 6: E(PT2) corr: -0.00000305 + State 7: E(PT2) corr: -0.00001100 + State 8: E(PT2) corr: -0.00000299 + State 9: E(PT2) corr: -0.00011833 + State 10: E(PT2) corr: -0.00000290 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094785 -11.45094931 + 3 -11.42659874 -11.42692003 + 4 -11.38212225 -11.38212505 + 5 -11.37939170 -11.37939604 + 6 -11.37089767 -11.37090072 + 7 -11.37087203 -11.37088304 + 8 -11.37081390 -11.37081690 + 9 -11.36972914 -11.36984747 + 10 -11.36060205 -11.36060495 + ......................................................................................| + Total time spent building PT1: 0.864894 seconds + FOIS compressed from: 13061 → 12937 (thresh_foi = 1.0e-05) + + Variational space increased from: 1026 → 1027 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016814 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1027 + Cache Hamiltonian: 0.580663 seconds (72.79 k allocations: 94.078 MiB, 69.06% gc time) + Iter: 1 SS: 10 E: -11.53111499* -11.45094785 -11.42684254 -11.38212226 -11.37939244 -11.37089785* -11.37087254 -11.37081402* -11.36975680 -11.36060206 R: 1.4e-06* 2.4e-05 2.0e-03 2.1e-05 1.6e-05 2.1e-06* 7.1e-04 3.0e-06* 8.2e-03 6.6e-05 LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111499* -11.45094785* -11.42687879 -11.38212227* -11.37939244 -11.37104607 -11.37089785* -11.37081458 -11.37081402* -11.36060214 R: 2.6e-07* 1.7e-06* 1.6e-04 3.1e-06* 1.8e-05 1.1e-03 1.2e-06* 5.9e-04 1.4e-06* 1.1e-05 LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111499* -11.45094785* -11.42687886 -11.38212227* -11.37939244* -11.37105014 -11.37089785* -11.37081568 -11.37081402* -11.36060215* R: 5.7e-08* 5.1e-07* 4.8e-05 1.2e-06* 3.9e-06* 4.3e-04 5.9e-07* 2.2e-04 1.8e-06* 4.3e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111499* -11.45094785* -11.42687887 -11.38212227* -11.37939244* -11.37105106 -11.37089785* -11.37081592 -11.37081402* -11.36060215* R: 1.7e-08* 1.6e-07* 1.7e-05 5.4e-07* 2.4e-06* 2.1e-04 4.2e-07* 1.1e-04 2.6e-07* 2.3e-06* LinDep: 3.8e-15* + Iter: 5 SS: 50 E: -11.53111499* -11.45094785* -11.42687887* -11.38212227* -11.37939244* -11.37105144 -11.37089785* -11.37081602 -11.37081402* -11.36060215* R: 4.6e-09* 7.3e-08* 9.8e-06* 4.5e-07* 1.4e-06* 2.0e-04 1.8e-07* 1.0e-04 2.2e-07* 2.7e-06* LinDep: 4.7e-15* + Iter: 6 SS: 60 E: -11.53111499* -11.45094785* -11.42687887* -11.38212227* -11.37939244* -11.37105165 -11.37089785* -11.37081607 -11.37081402* -11.36060215* R: 1.4e-09* 2.0e-08* 2.6e-06* 1.7e-07* 7.3e-07* 9.2e-05 1.0e-07* 4.7e-05 9.5e-07* 1.7e-06* LinDep: 1.8e-15* + Iter: 7 SS: 70 E: -11.53111499* -11.45094785* -11.42687887* -11.38212227* -11.37939244* -11.37105168 -11.37089785* -11.37081608 -11.37081402* -11.36060215* R: 4.7e-10* 6.6e-09* 8.7e-07* 6.5e-08* 5.9e-07* 3.4e-05 9.9e-08* 1.8e-05 8.4e-07* 7.8e-07* LinDep: 5.8e-15* + Iter: 8 SS: 80 E: -11.53111499* -11.45094785* -11.42687887* -11.38212227* -11.37939244* -11.37105169* -11.37089785* -11.37081609* -11.37081402* -11.36060215* R: 1.7e-10* 2.3e-09* 2.9e-07* 2.3e-08* 3.7e-07* 1.0e-05* 6.8e-08* 5.2e-06* 3.9e-07* 3.5e-07* LinDep: 3.6e-15* + Diagonalization time: 0.374571 seconds + Compute : 0.010229 seconds (42.86 k allocations: 11.395 MiB) + Root Energy S2 + 1 -11.53111499 0.00000145 + 2 -11.45094785 2.00000020 + 3 -11.42687887 1.99999986 + 4 -11.38212227 2.00000013 + 5 -11.37939244 0.00001887 + 6 -11.37105169 2.00003695 + 7 -11.37089785 0.03316332 + 8 -11.37081609 2.01796520 + 9 -11.37081402 5.94920784 + 10 -11.36060215 2.00000013 + ==================================================================| + E(Reference): -11.53111499 -11.45094785 -11.42659874 -11.38212225 -11.37939170 -11.37089767 -11.37087203 -11.37081390 -11.36972914 -11.36060205 + E(PT2): -11.53111598 -11.45094931 -11.42692003 -11.38212505 -11.37939604 -11.37090072 -11.37088304 -11.37081690 -11.36984747 -11.36060495 + E(BST): -11.53111499 -11.45094785 -11.42687887 -11.38212227 -11.37939244 -11.37105169 -11.37089785 -11.37081609 -11.37081402 -11.36060215 + + + + + =================================================================== + BST Iteration: 55 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1027 → 1009 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228221 seconds (242.58 k allocations: 116.908 MiB) + Compute : 0.010439 seconds (43.37 k allocations: 11.377 MiB) + Root Energy S2 + 1 -11.53111499 0.00000145 + 2 -11.45094785 2.00000020 + 3 -11.42687864 1.99999986 + 4 -11.38212227 2.00000013 + 5 -11.37939244 0.00001885 + 6 -11.37105162 2.00003695 + 7 -11.37089780 0.03316303 + 8 -11.37081606 2.01796520 + 9 -11.37081397 5.94920821 + 10 -11.36060214 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.216400 seconds (662.18 k allocations: 1.277 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13243 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.244480 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.244480 seconds + + Compute PT1 wavefunction. Reference space dim: 1009 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.892086 seconds 6.25e-01 Gb + Compute : 0.004217 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000146 + State 3: E(PT2) corr: -0.00032099 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000435 + State 6: E(PT2) corr: -0.00018227 + State 7: E(PT2) corr: -0.00000308 + State 8: E(PT2) corr: -0.00004481 + State 9: E(PT2) corr: -0.00000323 + State 10: E(PT2) corr: -0.00000290 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094785 -11.45094931 + 3 -11.42687864 -11.42719964 + 4 -11.38212227 -11.38212504 + 5 -11.37939244 -11.37939679 + 6 -11.37105162 -11.37123389 + 7 -11.37089780 -11.37090089 + 8 -11.37081606 -11.37086087 + 9 -11.37081397 -11.37081720 + 10 -11.36060214 -11.36060504 + ......................................................................................| + Total time spent building PT1: 1.145788 seconds + FOIS compressed from: 13155 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1009 → 1027 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.018908 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1027 + Cache Hamiltonian: 0.186051 seconds (72.44 k allocations: 93.013 MiB) + Iter: 1 SS: 10 E: -11.53111500* -11.45094786 -11.42711779 -11.38212229 -11.37939318 -11.37118927 -11.37089803 -11.37083643 -11.37081414 -11.36060218 R: 8.9e-06* 1.2e-05 3.6e-04 1.5e-05 2.0e-05 4.9e-04 1.6e-05 1.4e-04 1.9e-05 1.1e-05 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111500* -11.45094786* -11.42711893 -11.38212229* -11.37939318 -11.37119322 -11.37089803* -11.37083672 -11.37081414* -11.36060218* R: 1.7e-06* 2.5e-06* 8.7e-05 4.7e-06* 2.1e-05 2.2e-04 3.5e-06* 6.0e-05 3.7e-06* 3.6e-06* LinDep: 2.2e-15* + Iter: 3 SS: 30 E: -11.53111500* -11.45094786* -11.42711895 -11.38212229* -11.37939318 -11.37119335 -11.37089803* -11.37083673 -11.37081414* -11.36060218* R: 3.8e-07* 8.1e-07* 2.6e-05 1.5e-06* 1.2e-05 6.6e-05 1.3e-06* 1.8e-05 1.1e-06* 2.1e-06* LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111500* -11.45094786* -11.42711895 -11.38212229* -11.37939318* -11.37119337 -11.37089803* -11.37083673 -11.37081414* -11.36060218* R: 1.1e-07* 3.1e-07* 1.2e-05 7.5e-07* 4.2e-06* 4.0e-05 6.4e-07* 1.2e-05 4.5e-07* 2.0e-06* LinDep: 2.2e-16* + Iter: 5 SS: 50 E: -11.53111500* -11.45094786* -11.42711895* -11.38212229* -11.37939318* -11.37119337 -11.37089803* -11.37083673* -11.37081414* -11.36060218* R: 3.1e-08* 1.1e-07* 4.6e-06* 3.5e-07* 2.2e-06* 2.1e-05 4.3e-07* 6.4e-06* 2.2e-07* 1.2e-06* LinDep: 4.1e-15* + Iter: 6 SS: 60 E: -11.53111500* -11.45094786* -11.42711895* -11.38212229* -11.37939318* -11.37119337* -11.37089803* -11.37083673* -11.37081414* -11.36060218* R: 1.0e-08* 4.0e-08* 1.4e-06* 1.5e-07* 1.2e-06* 8.6e-06* 2.4e-07* 2.7e-06* 1.3e-07* 5.6e-07* LinDep: 5.0e-15* + Diagonalization time: 0.482718 seconds + Compute : 0.009814 seconds (42.82 k allocations: 11.395 MiB) + Root Energy S2 + 1 -11.53111500 0.00000146 + 2 -11.45094786 2.00000020 + 3 -11.42711895 1.99999986 + 4 -11.38212229 2.00000012 + 5 -11.37939318 0.00001885 + 6 -11.37119337 2.00001351 + 7 -11.37089803 0.03174440 + 8 -11.37083673 2.00016925 + 9 -11.37081414 5.96843758 + 10 -11.36060218 2.00000013 + ==================================================================| + E(Reference): -11.53111499 -11.45094785 -11.42687864 -11.38212227 -11.37939244 -11.37105162 -11.37089780 -11.37081606 -11.37081397 -11.36060214 + E(PT2): -11.53111598 -11.45094931 -11.42719964 -11.38212504 -11.37939679 -11.37123389 -11.37090089 -11.37086087 -11.37081720 -11.36060504 + E(BST): -11.53111500 -11.45094786 -11.42711895 -11.38212229 -11.37939318 -11.37119337 -11.37089803 -11.37083673 -11.37081414 -11.36060218 + + + + + =================================================================== + BST Iteration: 56 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1027 → 1027 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.231857 seconds (242.34 k allocations: 118.946 MiB) + Compute : 0.010086 seconds (43.37 k allocations: 11.683 MiB) + Root Energy S2 + 1 -11.53111500 0.00000146 + 2 -11.45094786 2.00000020 + 3 -11.42711895 1.99999986 + 4 -11.38212229 2.00000012 + 5 -11.37939318 0.00001885 + 6 -11.37119337 2.00001351 + 7 -11.37089803 0.03174440 + 8 -11.37083673 2.00016925 + 9 -11.37081414 5.96843758 + 10 -11.36060218 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.243244 seconds (662.42 k allocations: 1.288 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.267702 seconds 1.41e+00 Gb + Total time spent building FOIS: 1.267702 seconds + + Compute PT1 wavefunction. Reference space dim: 1027 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.665196 seconds 6.34e-01 Gb + Compute : 0.004233 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000146 + State 3: E(PT2) corr: -0.00031704 + State 4: E(PT2) corr: -0.00000276 + State 5: E(PT2) corr: -0.00000436 + State 6: E(PT2) corr: -0.00015053 + State 7: E(PT2) corr: -0.00000302 + State 8: E(PT2) corr: -0.00001624 + State 9: E(PT2) corr: -0.00000297 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111500 -11.53111598 + 2 -11.45094786 -11.45094932 + 3 -11.42711895 -11.42743600 + 4 -11.38212229 -11.38212505 + 5 -11.37939318 -11.37939754 + 6 -11.37119337 -11.37134391 + 7 -11.37089803 -11.37090105 + 8 -11.37083673 -11.37085298 + 9 -11.37081414 -11.37081711 + 10 -11.36060218 -11.36060505 + ......................................................................................| + Total time spent building PT1: 0.914442 seconds + FOIS compressed from: 13155 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1027 → 1027 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015137 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1027 + Cache Hamiltonian: 0.196042 seconds (72.29 k allocations: 94.055 MiB) + Iter: 1 SS: 10 E: -11.53111500* -11.45094786* -11.42735067 -11.38212229* -11.37939392 -11.37128553 -11.37089820* -11.37084328 -11.37081425* -11.36060220* R: 5.9e-06* 6.4e-06* 1.6e-04 9.1e-06* 1.8e-05 3.8e-04 7.4e-06* 9.7e-05 9.3e-06* 6.9e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111500* -11.45094786* -11.42735089 -11.38212229* -11.37939393 -11.37128803 -11.37089820* -11.37084344 -11.37081425* -11.36060220* R: 1.0e-06* 1.7e-06* 4.3e-05 2.6e-06* 2.2e-05 1.4e-04 2.0e-06* 3.6e-05 2.1e-06* 2.8e-06* LinDep: 3.8e-15* + Iter: 3 SS: 30 E: -11.53111500* -11.45094786* -11.42735090 -11.38212229* -11.37939393* -11.37128809 -11.37089820* -11.37084344 -11.37081425* -11.36060220* R: 2.4e-07* 4.5e-07* 1.8e-05 1.0e-06* 8.8e-06* 4.3e-05 8.9e-07* 1.0e-05 7.1e-07* 1.7e-06* LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111500* -11.45094786* -11.42735090* -11.38212229* -11.37939393* -11.37128809 -11.37089820* -11.37084344* -11.37081425* -11.36060220* R: 6.6e-08* 1.6e-07* 6.1e-06* 5.0e-07* 3.3e-06* 2.1e-05 5.7e-07* 4.9e-06* 3.4e-07* 1.1e-06* LinDep: 2.7e-15* + Iter: 5 SS: 50 E: -11.53111500* -11.45094786* -11.42735090* -11.38212229* -11.37939393* -11.37128809 -11.37089820* -11.37084344* -11.37081425* -11.36060220* R: 2.0e-08* 5.8e-08* 2.4e-06* 2.2e-07* 1.8e-06* 1.3e-05 3.6e-07* 3.2e-06* 1.7e-07* 6.5e-07* LinDep: 6.0e-15* + Iter: 6 SS: 60 E: -11.53111500* -11.45094786* -11.42735090* -11.38212229* -11.37939393* -11.37128809* -11.37089820* -11.37084344* -11.37081425* -11.36060220* R: 6.3e-09* 2.6e-08* 9.0e-07* 9.1e-08* 1.1e-06* 8.4e-06* 1.8e-07* 2.2e-06* 9.4e-08* 3.9e-07* LinDep: 4.4e-15* + Diagonalization time: 0.670180 seconds + Compute : 0.009589 seconds (43.06 k allocations: 11.403 MiB) + Root Energy S2 + 1 -11.53111500 0.00000147 + 2 -11.45094786 2.00000020 + 3 -11.42735090 1.99999986 + 4 -11.38212229 2.00000012 + 5 -11.37939393 0.00001866 + 6 -11.37128809 2.00000807 + 7 -11.37089820 0.03041197 + 8 -11.37084344 2.00017065 + 9 -11.37081425 5.96976609 + 10 -11.36060220 2.00000013 + ==================================================================| + E(Reference): -11.53111500 -11.45094786 -11.42711895 -11.38212229 -11.37939318 -11.37119337 -11.37089803 -11.37083673 -11.37081414 -11.36060218 + E(PT2): -11.53111598 -11.45094932 -11.42743600 -11.38212505 -11.37939754 -11.37134391 -11.37090105 -11.37085298 -11.37081711 -11.36060505 + E(BST): -11.53111500 -11.45094786 -11.42735090 -11.38212229 -11.37939393 -11.37128809 -11.37089820 -11.37084344 -11.37081425 -11.36060220 + + + + + =================================================================== + BST Iteration: 57 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1027 → 1027 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225769 seconds (242.50 k allocations: 118.951 MiB) + Compute : 0.010099 seconds (43.47 k allocations: 11.687 MiB) + Root Energy S2 + 1 -11.53111500 0.00000147 + 2 -11.45094786 2.00000020 + 3 -11.42735090 1.99999986 + 4 -11.38212229 2.00000012 + 5 -11.37939393 0.00001866 + 6 -11.37128809 2.00000807 + 7 -11.37089820 0.03041197 + 8 -11.37084344 2.00017065 + 9 -11.37081425 5.96976609 + 10 -11.36060220 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.202368 seconds (662.29 k allocations: 1.288 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13199 + Iter: 2 13199 → 13177 + Iter: 3 13177 → 13177 + Compute Compressed FOIS: 1.234000 seconds 1.41e+00 Gb + Total time spent building FOIS: 1.234000 seconds + + Compute PT1 wavefunction. Reference space dim: 1027 + + |...................................BST-PT2............................................ + Length of input FOIS: 13177 + Compute : 0.618597 seconds 6.41e-01 Gb + Compute : 0.004386 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000098 + State 2: E(PT2) corr: -0.00000146 + State 3: E(PT2) corr: -0.00031582 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000436 + State 6: E(PT2) corr: -0.00014241 + State 7: E(PT2) corr: -0.00000306 + State 8: E(PT2) corr: -0.00001082 + State 9: E(PT2) corr: -0.00000300 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111500 -11.53111598 + 2 -11.45094786 -11.45094932 + 3 -11.42735090 -11.42766672 + 4 -11.38212229 -11.38212506 + 5 -11.37939393 -11.37939829 + 6 -11.37128809 -11.37143051 + 7 -11.37089820 -11.37090127 + 8 -11.37084344 -11.37085426 + 9 -11.37081425 -11.37081725 + 10 -11.36060220 -11.36060506 + ......................................................................................| + Total time spent building PT1: 0.869535 seconds + FOIS compressed from: 13177 → 13073 (thresh_foi = 1.0e-05) + + Variational space increased from: 1027 → 1027 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016372 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1027 + Cache Hamiltonian: 0.191194 seconds (72.17 k allocations: 94.089 MiB) + Iter: 1 SS: 10 E: -11.53111500* -11.45094786* -11.42758172 -11.38212230* -11.37939467 -11.37137301 -11.37089841* -11.37084741 -11.37081438* -11.36060222* R: 4.8e-06* 5.5e-06* 1.3e-04 7.9e-06* 1.8e-05 1.8e-04 5.8e-06* 3.6e-05 7.2e-06* 5.4e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111500* -11.45094786* -11.42758187 -11.38212230* -11.37939468 -11.37137349 -11.37089841* -11.37084743 -11.37081438* -11.36060222* R: 8.4e-07* 1.5e-06* 3.8e-05 2.3e-06* 2.2e-05 8.3e-05 1.8e-06* 1.7e-05 1.7e-06* 2.2e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111500* -11.45094786* -11.42758187 -11.38212230* -11.37939468* -11.37137351 -11.37089841* -11.37084743* -11.37081438* -11.36060222* R: 2.0e-07* 4.2e-07* 1.8e-05 1.0e-06* 8.3e-06* 3.3e-05 9.6e-07* 6.2e-06* 6.4e-07* 1.6e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111500* -11.45094786* -11.42758188* -11.38212230* -11.37939468* -11.37137351 -11.37089841* -11.37084743* -11.37081438* -11.36060222* R: 5.4e-08* 1.5e-07* 6.1e-06* 4.4e-07* 3.3e-06* 1.4e-05 6.3e-07* 2.8e-06* 3.3e-07* 1.0e-06* LinDep: 2.4e-15* + Iter: 5 SS: 50 E: -11.53111500* -11.45094786* -11.42758188* -11.38212230* -11.37939468* -11.37137351* -11.37089841* -11.37084743* -11.37081438* -11.36060222* R: 1.6e-08* 5.6e-08* 2.6e-06* 2.0e-07* 1.9e-06* 9.1e-06* 3.4e-07* 2.0e-06* 1.4e-07* 5.9e-07* LinDep: 3.1e-15* + Diagonalization time: 0.224557 seconds + Compute : 0.009956 seconds (43.00 k allocations: 11.402 MiB) + Root Energy S2 + 1 -11.53111500 0.00000147 + 2 -11.45094786 2.00000020 + 3 -11.42758188 1.99999986 + 4 -11.38212230 2.00000012 + 5 -11.37939468 0.00001853 + 6 -11.37137351 2.00000547 + 7 -11.37089841 0.02880094 + 8 -11.37084743 2.00017300 + 9 -11.37081438 5.97136771 + 10 -11.36060222 2.00000013 + ==================================================================| + E(Reference): -11.53111500 -11.45094786 -11.42735090 -11.38212229 -11.37939393 -11.37128809 -11.37089820 -11.37084344 -11.37081425 -11.36060220 + E(PT2): -11.53111598 -11.45094932 -11.42766672 -11.38212506 -11.37939829 -11.37143051 -11.37090127 -11.37085426 -11.37081725 -11.36060506 + E(BST): -11.53111500 -11.45094786 -11.42758188 -11.38212230 -11.37939468 -11.37137351 -11.37089841 -11.37084743 -11.37081438 -11.36060222 + + + + + =================================================================== + BST Iteration: 58 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1027 → 1027 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.404734 seconds (242.66 k allocations: 118.965 MiB, 44.66% gc time) + Compute : 0.010031 seconds (43.47 k allocations: 11.686 MiB) + Root Energy S2 + 1 -11.53111500 0.00000147 + 2 -11.45094786 2.00000020 + 3 -11.42758188 1.99999986 + 4 -11.38212230 2.00000012 + 5 -11.37939468 0.00001853 + 6 -11.37137351 2.00000547 + 7 -11.37089841 0.02880094 + 8 -11.37084743 2.00017300 + 9 -11.37081438 5.97136771 + 10 -11.36060222 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.201963 seconds (663.11 k allocations: 1.288 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.226565 seconds 1.41e+00 Gb + Total time spent building FOIS: 1.226565 seconds + + Compute PT1 wavefunction. Reference space dim: 1027 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.611601 seconds 6.34e-01 Gb + Compute : 0.004287 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000098 + State 2: E(PT2) corr: -0.00000146 + State 3: E(PT2) corr: -0.00031455 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000437 + State 6: E(PT2) corr: -0.00013119 + State 7: E(PT2) corr: -0.00000300 + State 8: E(PT2) corr: -0.00000802 + State 9: E(PT2) corr: -0.00000296 + State 10: E(PT2) corr: -0.00000285 + Root E(0) E(2) + 1 -11.53111500 -11.53111598 + 2 -11.45094786 -11.45094932 + 3 -11.42758188 -11.42789643 + 4 -11.38212230 -11.38212507 + 5 -11.37939468 -11.37939905 + 6 -11.37137351 -11.37150470 + 7 -11.37089841 -11.37090141 + 8 -11.37084743 -11.37085545 + 9 -11.37081438 -11.37081734 + 10 -11.36060222 -11.36060507 + ......................................................................................| + Total time spent building PT1: 0.867578 seconds + FOIS compressed from: 13155 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1027 → 1027 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015281 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1027 + Cache Hamiltonian: 0.186454 seconds (72.08 k allocations: 94.059 MiB) + Iter: 1 SS: 10 E: -11.53111501* -11.45094786* -11.42781167 -11.38212231* -11.37939542 -11.37144791 -11.37089857* -11.37084995 -11.37081449* -11.36060223* R: 3.8e-06* 4.5e-06* 1.4e-04 6.4e-06* 1.7e-05 7.7e-05 4.5e-06* 1.4e-05 5.7e-06* 4.6e-06* LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111501* -11.45094786* -11.42781184 -11.38212231* -11.37939543 -11.37144799 -11.37089857* -11.37084995* -11.37081449* -11.36060223* R: 6.6e-07* 1.2e-06* 3.7e-05 1.7e-06* 2.2e-05 4.2e-05 1.5e-06* 7.2e-06* 1.2e-06* 1.8e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111501* -11.45094786* -11.42781185 -11.38212231* -11.37939543* -11.37144799 -11.37089857* -11.37084995* -11.37081449* -11.36060223* R: 1.6e-07* 3.5e-07* 2.0e-05 8.5e-07* 8.9e-06* 2.4e-05 8.4e-07* 3.9e-06* 4.3e-07* 1.6e-06* LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111501* -11.45094786* -11.42781185* -11.38212231* -11.37939543* -11.37144800 -11.37089857* -11.37084995* -11.37081449* -11.36060223* R: 4.4e-08* 1.3e-07* 7.4e-06* 4.1e-07* 2.9e-06* 1.2e-05 5.5e-07* 2.0e-06* 2.1e-07* 1.2e-06* LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111501* -11.45094786* -11.42781185* -11.38212231* -11.37939543* -11.37144800* -11.37089857* -11.37084995* -11.37081449* -11.36060223* R: 1.3e-08* 5.2e-08* 3.2e-06* 1.9e-07* 1.5e-06* 7.6e-06* 2.9e-07* 1.5e-06* 1.0e-07* 6.5e-07* LinDep: 4.0e-15* + Diagonalization time: 0.231956 seconds + Compute : 0.010293 seconds (42.82 k allocations: 11.393 MiB) + Root Energy S2 + 1 -11.53111501 0.00000148 + 2 -11.45094786 2.00000020 + 3 -11.42781185 1.99999986 + 4 -11.38212231 2.00000012 + 5 -11.37939543 0.00001845 + 6 -11.37144800 2.00000409 + 7 -11.37089857 0.02758677 + 8 -11.37084995 2.00016991 + 9 -11.37081449 5.97257885 + 10 -11.36060223 2.00000013 + ==================================================================| + E(Reference): -11.53111500 -11.45094786 -11.42758188 -11.38212230 -11.37939468 -11.37137351 -11.37089841 -11.37084743 -11.37081438 -11.36060222 + E(PT2): -11.53111598 -11.45094932 -11.42789643 -11.38212507 -11.37939905 -11.37150470 -11.37090141 -11.37085545 -11.37081734 -11.36060507 + E(BST): -11.53111501 -11.45094786 -11.42781185 -11.38212231 -11.37939543 -11.37144800 -11.37089857 -11.37084995 -11.37081449 -11.36060223 + + + + + =================================================================== + BST Iteration: 59 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1027 → 1027 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.405096 seconds (240.68 k allocations: 82.141 MiB, 45.07% gc time) + Compute : 0.009623 seconds (42.60 k allocations: 9.498 MiB) + Root Energy S2 + 1 -11.53111501 0.00000148 + 2 -11.45094786 2.00000020 + 3 -11.42781185 1.99999986 + 4 -11.38212231 2.00000012 + 5 -11.37939543 0.00001845 + 6 -11.37144800 2.00000409 + 7 -11.37089857 0.02758677 + 8 -11.37084995 2.00016991 + 9 -11.37081449 5.97257885 + 10 -11.36060223 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.436291 seconds (662.98 k allocations: 1.288 GiB, 15.53% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.470915 seconds 1.41e+00 Gb + Total time spent building FOIS: 1.470915 seconds + + Compute PT1 wavefunction. Reference space dim: 1027 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.628387 seconds 6.34e-01 Gb + Compute : 0.004385 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000098 + State 2: E(PT2) corr: -0.00000146 + State 3: E(PT2) corr: -0.00031320 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000438 + State 6: E(PT2) corr: -0.00012379 + State 7: E(PT2) corr: -0.00000299 + State 8: E(PT2) corr: -0.00000668 + State 9: E(PT2) corr: -0.00000295 + State 10: E(PT2) corr: -0.00000285 + Root E(0) E(2) + 1 -11.53111501 -11.53111598 + 2 -11.45094786 -11.45094932 + 3 -11.42781185 -11.42812504 + 4 -11.38212231 -11.38212508 + 5 -11.37939543 -11.37939981 + 6 -11.37144800 -11.37157179 + 7 -11.37089857 -11.37090156 + 8 -11.37084995 -11.37085663 + 9 -11.37081449 -11.37081744 + 10 -11.36060223 -11.36060508 + ......................................................................................| + Total time spent building PT1: 0.889534 seconds + FOIS compressed from: 13155 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1027 → 1027 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.017088 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1027 + Cache Hamiltonian: 0.181306 seconds (72.70 k allocations: 94.085 MiB) + Iter: 1 SS: 10 E: -11.53111501* -11.45094786* -11.42804040 -11.38212231* -11.37939618 -11.37151564 -11.37089874* -11.37085179* -11.37081459* -11.36060224* R: 3.0e-06* 3.7e-06* 1.5e-04 5.3e-06* 1.7e-05 5.5e-05 3.6e-06* 9.3e-06* 4.6e-06* 3.8e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111501* -11.45094786* -11.42804060 -11.38212231* -11.37939618 -11.37151568 -11.37089874* -11.37085179* -11.37081459* -11.36060224* R: 5.3e-07* 1.0e-06* 3.6e-05 1.3e-06* 2.1e-05 2.9e-05 1.4e-06* 4.5e-06* 1.0e-06* 1.6e-06* LinDep: 4.0e-15* + Iter: 3 SS: 30 E: -11.53111501* -11.45094786* -11.42804061 -11.38212231* -11.37939619* -11.37151569 -11.37089874* -11.37085179* -11.37081459* -11.36060224* R: 1.3e-07* 2.9e-07* 2.0e-05 6.5e-07* 7.4e-06* 2.0e-05 7.5e-07* 2.7e-06* 3.4e-07* 1.7e-06* LinDep: 4.4e-15* + Iter: 4 SS: 40 E: -11.53111501* -11.45094786* -11.42804061* -11.38212231* -11.37939619* -11.37151569* -11.37089874* -11.37085179* -11.37081459* -11.36060224* R: 3.6e-08* 1.0e-07* 6.8e-06* 2.9e-07* 2.7e-06* 8.6e-06* 5.2e-07* 1.4e-06* 1.9e-07* 1.1e-06* LinDep: 1.8e-15* + Diagonalization time: 0.181877 seconds + Compute : 0.010277 seconds (42.89 k allocations: 11.397 MiB) + Root Energy S2 + 1 -11.53111501 0.00000148 + 2 -11.45094786 2.00000020 + 3 -11.42804061 1.99999986 + 4 -11.38212231 2.00000012 + 5 -11.37939619 0.00001841 + 6 -11.37151569 2.00000323 + 7 -11.37089874 0.02641518 + 8 -11.37085179 2.00016687 + 9 -11.37081459 5.97374700 + 10 -11.36060224 2.00000013 + ==================================================================| + E(Reference): -11.53111501 -11.45094786 -11.42781185 -11.38212231 -11.37939543 -11.37144800 -11.37089857 -11.37084995 -11.37081449 -11.36060223 + E(PT2): -11.53111598 -11.45094932 -11.42812504 -11.38212508 -11.37939981 -11.37157179 -11.37090156 -11.37085663 -11.37081744 -11.36060508 + E(BST): -11.53111501 -11.45094786 -11.42804061 -11.38212231 -11.37939619 -11.37151569 -11.37089874 -11.37085179 -11.37081459 -11.36060224 + + + + + =================================================================== + BST Iteration: 60 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1027 → 1027 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226313 seconds (241.59 k allocations: 118.916 MiB) + Compute : 0.010635 seconds (43.41 k allocations: 11.684 MiB) + Root Energy S2 + 1 -11.53111501 0.00000148 + 2 -11.45094786 2.00000020 + 3 -11.42804061 1.99999986 + 4 -11.38212231 2.00000012 + 5 -11.37939619 0.00001841 + 6 -11.37151569 2.00000323 + 7 -11.37089874 0.02641518 + 8 -11.37085179 2.00016687 + 9 -11.37081459 5.97374700 + 10 -11.36060224 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.352450 seconds (663.19 k allocations: 1.288 GiB, 11.84% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13199 + Iter: 2 13199 → 13155 + Iter: 3 13155 → 13155 + Compute Compressed FOIS: 1.380484 seconds 1.41e+00 Gb + Total time spent building FOIS: 1.380484 seconds + + Compute PT1 wavefunction. Reference space dim: 1027 + + |...................................BST-PT2............................................ + Length of input FOIS: 13155 + Compute : 0.610034 seconds 6.34e-01 Gb + Compute : 0.004205 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000098 + State 2: E(PT2) corr: -0.00000146 + State 3: E(PT2) corr: -0.00031178 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000439 + State 6: E(PT2) corr: -0.00011997 + State 7: E(PT2) corr: -0.00000298 + State 8: E(PT2) corr: -0.00000593 + State 9: E(PT2) corr: -0.00000295 + State 10: E(PT2) corr: -0.00000285 + Root E(0) E(2) + 1 -11.53111501 -11.53111598 + 2 -11.45094786 -11.45094932 + 3 -11.42804061 -11.42835238 + 4 -11.38212231 -11.38212508 + 5 -11.37939619 -11.37940057 + 6 -11.37151569 -11.37163566 + 7 -11.37089874 -11.37090171 + 8 -11.37085179 -11.37085772 + 9 -11.37081459 -11.37081754 + 10 -11.36060224 -11.36060509 + ......................................................................................| + Total time spent building PT1: 0.855197 seconds + FOIS compressed from: 13155 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1027 → 1027 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.018437 seconds + |== BST CI ======================================================== + Solve CI with # variables: 1027 + Cache Hamiltonian: 0.188233 seconds (71.94 k allocations: 94.047 MiB) + Iter: 1 SS: 10 E: -11.53111501* -11.45094787* -11.42826783 -11.38212232* -11.37939694 -11.37158001 -11.37089889* -11.37085325* -11.37081469* -11.36060225* R: 2.4e-06* 3.2e-06* 1.5e-04 4.5e-06* 1.7e-05 6.4e-05 3.1e-06* 9.5e-06* 3.9e-06* 3.4e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111501* -11.45094787* -11.42826803 -11.38212232* -11.37939694 -11.37158007 -11.37089889* -11.37085326* -11.37081469* -11.36060225* R: 4.3e-07* 9.1e-07* 4.0e-05 1.1e-06* 2.2e-05 3.6e-05 1.4e-06* 5.0e-06* 8.4e-07* 1.7e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111501* -11.45094787* -11.42826804 -11.38212232* -11.37939694* -11.37158008 -11.37089889* -11.37085326* -11.37081469* -11.36060225* R: 1.1e-07* 2.6e-07* 1.6e-05 5.3e-07* 5.3e-06* 1.6e-05 7.8e-07* 2.2e-06* 3.3e-07* 1.8e-06* LinDep: 4.0e-15* + Iter: 4 SS: 40 E: -11.53111501* -11.45094787* -11.42826804* -11.38212232* -11.37939694* -11.37158008* -11.37089889* -11.37085326* -11.37081469* -11.36060225* R: 3.0e-08* 9.5e-08* 5.3e-06* 2.3e-07* 2.0e-06* 6.4e-06* 4.6e-07* 1.1e-06* 2.0e-07* 8.7e-07* LinDep: 1.6e-15* + Diagonalization time: 0.181775 seconds + Compute : 0.010269 seconds (42.89 k allocations: 11.397 MiB) + Root Energy S2 + 1 -11.53111501 0.00000148 + 2 -11.45094787 2.00000020 + 3 -11.42826804 1.99999986 + 4 -11.38212232 2.00000012 + 5 -11.37939694 0.00001843 + 6 -11.37158008 2.00000264 + 7 -11.37089889 0.02529020 + 8 -11.37085326 2.00016246 + 9 -11.37081469 5.97486979 + 10 -11.36060225 2.00000013 + ==================================================================| + E(Reference): -11.53111501 -11.45094786 -11.42804061 -11.38212231 -11.37939619 -11.37151569 -11.37089874 -11.37085179 -11.37081459 -11.36060224 + E(PT2): -11.53111598 -11.45094932 -11.42835238 -11.38212508 -11.37940057 -11.37163566 -11.37090171 -11.37085772 -11.37081754 -11.36060509 + E(BST): -11.53111501 -11.45094787 -11.42826804 -11.38212232 -11.37939694 -11.37158008 -11.37089889 -11.37085326 -11.37081469 -11.36060225 + + + + + =================================================================== + BST Iteration: 61 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 1027 → 997 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228028 seconds (241.83 k allocations: 118.523 MiB) + Compute : 0.011259 seconds (43.61 k allocations: 11.427 MiB) + Root Energy S2 + 1 -11.53111498 0.00000139 + 2 -11.45094784 2.00000016 + 3 -11.42826790 1.99999986 + 4 -11.38212230 2.00000011 + 5 -11.37939691 0.00001835 + 6 -11.37157946 2.00000262 + 7 -11.37089883 0.02529016 + 8 -11.37085318 2.00016238 + 9 -11.37081464 5.97486974 + 10 -11.36060223 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.544840 seconds (662.98 k allocations: 1.273 GiB, 23.45% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13199 + Iter: 2 13199 → 13199 + Compute Compressed FOIS: 1.561364 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.561364 seconds + + Compute PT1 wavefunction. Reference space dim: 997 + + |...................................BST-PT2............................................ + Length of input FOIS: 13199 + Compute : 0.631891 seconds 5.91e-01 Gb + Compute : 0.004538 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00031025 + State 4: E(PT2) corr: -0.00000279 + State 5: E(PT2) corr: -0.00000443 + State 6: E(PT2) corr: -0.00011875 + State 7: E(PT2) corr: -0.00000308 + State 8: E(PT2) corr: -0.00000561 + State 9: E(PT2) corr: -0.00000302 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094784 -11.45094932 + 3 -11.42826790 -11.42857814 + 4 -11.38212230 -11.38212509 + 5 -11.37939691 -11.37940134 + 6 -11.37157946 -11.37169820 + 7 -11.37089883 -11.37090191 + 8 -11.37085318 -11.37085879 + 9 -11.37081464 -11.37081766 + 10 -11.36060223 -11.36060510 + ......................................................................................| + Total time spent building PT1: 0.874928 seconds + FOIS compressed from: 13199 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 997 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015321 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.185093 seconds (72.49 k allocations: 94.302 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094784* -11.42849332 -11.38212231* -11.37939766 -11.37164239 -11.37089903 -11.37085448 -11.37081476 -11.36060224* R: 8.0e-06* 7.3e-06* 1.5e-04 8.5e-06* 1.9e-05 8.2e-05 1.2e-05 1.6e-05 1.2e-05 9.4e-06* LinDep: 2.9e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094784* -11.42849349 -11.38212231* -11.37939767 -11.37164246 -11.37089903* -11.37085449* -11.37081476* -11.36060224* R: 1.5e-06* 1.5e-06* 5.1e-05 2.7e-06* 2.1e-05 5.6e-05 2.1e-06* 7.0e-06* 2.0e-06* 3.8e-06* LinDep: 3.6e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094784* -11.42849350 -11.38212231* -11.37939767 -11.37164248 -11.37089903* -11.37085449* -11.37081476* -11.36060224* R: 3.9e-07* 4.2e-07* 1.6e-05 1.1e-06* 1.1e-05 2.6e-05 1.2e-06* 3.0e-06* 6.6e-07* 2.1e-06* LinDep: 4.2e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094784* -11.42849350* -11.38212231* -11.37939767* -11.37164248* -11.37089903* -11.37085449* -11.37081476* -11.36060224* R: 1.0e-07* 1.4e-07* 6.1e-06* 4.4e-07* 3.6e-06* 8.8e-06* 7.3e-07* 1.2e-06* 3.8e-07* 1.1e-06* LinDep: 1.3e-15* + Diagonalization time: 0.179909 seconds + Compute : 0.010169 seconds (42.87 k allocations: 11.138 MiB) + Root Energy S2 + 1 -11.53111498 0.00000141 + 2 -11.45094784 2.00000016 + 3 -11.42849350 1.99999987 + 4 -11.38212231 2.00000011 + 5 -11.37939767 0.00001847 + 6 -11.37164248 2.00000216 + 7 -11.37089903 0.02421566 + 8 -11.37085449 2.00015632 + 9 -11.37081476 5.97594172 + 10 -11.36060224 2.00000011 + ==================================================================| + E(Reference): -11.53111498 -11.45094784 -11.42826790 -11.38212230 -11.37939691 -11.37157946 -11.37089883 -11.37085318 -11.37081464 -11.36060223 + E(PT2): -11.53111598 -11.45094932 -11.42857814 -11.38212509 -11.37940134 -11.37169820 -11.37090191 -11.37085879 -11.37081766 -11.36060510 + E(BST): -11.53111498 -11.45094784 -11.42849350 -11.38212231 -11.37939767 -11.37164248 -11.37089903 -11.37085449 -11.37081476 -11.36060224 + + + + + =================================================================== + BST Iteration: 62 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 997 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228612 seconds (243.00 k allocations: 118.565 MiB) + Compute : 0.010051 seconds (43.54 k allocations: 11.424 MiB) + Root Energy S2 + 1 -11.53111498 0.00000141 + 2 -11.45094784 2.00000016 + 3 -11.42849350 1.99999987 + 4 -11.38212231 2.00000011 + 5 -11.37939767 0.00001847 + 6 -11.37164248 2.00000216 + 7 -11.37089903 0.02421566 + 8 -11.37085449 2.00015632 + 9 -11.37081476 5.97594172 + 10 -11.36060224 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.354258 seconds (662.17 k allocations: 1.273 GiB, 12.01% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13199 + Iter: 2 13199 → 13199 + Compute Compressed FOIS: 1.370661 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.370661 seconds + + Compute PT1 wavefunction. Reference space dim: 997 + + |...................................BST-PT2............................................ + Length of input FOIS: 13199 + Compute : 0.601084 seconds 6.27e-01 Gb + Compute : 0.004189 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00030889 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000444 + State 6: E(PT2) corr: -0.00011761 + State 7: E(PT2) corr: -0.00000302 + State 8: E(PT2) corr: -0.00000519 + State 9: E(PT2) corr: -0.00000299 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094784 -11.45094932 + 3 -11.42849350 -11.42880239 + 4 -11.38212231 -11.38212509 + 5 -11.37939767 -11.37940211 + 6 -11.37164248 -11.37176009 + 7 -11.37089903 -11.37090205 + 8 -11.37085449 -11.37085968 + 9 -11.37081476 -11.37081775 + 10 -11.36060224 -11.36060510 + ......................................................................................| + Total time spent building PT1: 0.844095 seconds + FOIS compressed from: 13199 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 997 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016290 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.184173 seconds (70.60 k allocations: 57.456 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094784* -11.42871767 -11.38212232* -11.37939843 -11.37170460 -11.37089919* -11.37085557 -11.37081486* -11.36060225* R: 2.0e-06* 2.7e-06* 1.4e-04 3.6e-06* 1.7e-05 8.4e-05 3.6e-06* 1.0e-05 3.3e-06* 3.0e-06* LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094784* -11.42871784 -11.38212232* -11.37939843 -11.37170471 -11.37089919* -11.37085557* -11.37081486* -11.36060225* R: 3.9e-07* 8.1e-07* 3.8e-05 9.6e-07* 2.2e-05 4.7e-05 1.6e-06* 5.4e-06* 7.4e-07* 1.9e-06* LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094784* -11.42871785 -11.38212232* -11.37939844* -11.37170471 -11.37089919* -11.37085557* -11.37081486* -11.36060225* R: 9.5e-08* 2.3e-07* 1.3e-05 4.0e-07* 6.3e-06* 1.2e-05 1.1e-06* 1.7e-06* 4.8e-07* 1.3e-06* LinDep: 1.1e-16* + Iter: 4 SS: 40 E: -11.53111498* -11.45094784* -11.42871785* -11.38212232* -11.37939844* -11.37170471* -11.37089919* -11.37085557* -11.37081486* -11.36060225* R: 2.4e-08* 8.0e-08* 4.3e-06* 1.7e-07* 2.5e-06* 6.7e-06* 5.6e-07* 9.8e-07* 2.6e-07* 7.8e-07* LinDep: 6.7e-16* + Diagonalization time: 0.178747 seconds + Compute : 0.010042 seconds (42.66 k allocations: 9.898 MiB) + Root Energy S2 + 1 -11.53111498 0.00000141 + 2 -11.45094784 2.00000016 + 3 -11.42871785 1.99999987 + 4 -11.38212232 2.00000011 + 5 -11.37939844 0.00001856 + 6 -11.37170471 2.00000183 + 7 -11.37089919 0.02313344 + 8 -11.37085557 2.00015285 + 9 -11.37081486 5.97702047 + 10 -11.36060225 2.00000011 + ==================================================================| + E(Reference): -11.53111498 -11.45094784 -11.42849350 -11.38212231 -11.37939767 -11.37164248 -11.37089903 -11.37085449 -11.37081476 -11.36060224 + E(PT2): -11.53111598 -11.45094932 -11.42880239 -11.38212509 -11.37940211 -11.37176009 -11.37090205 -11.37085968 -11.37081775 -11.36060510 + E(BST): -11.53111498 -11.45094784 -11.42871785 -11.38212232 -11.37939844 -11.37170471 -11.37089919 -11.37085557 -11.37081486 -11.36060225 + + + + + =================================================================== + BST Iteration: 63 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 997 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225366 seconds (242.16 k allocations: 118.535 MiB) + Compute : 0.010074 seconds (43.41 k allocations: 11.419 MiB) + Root Energy S2 + 1 -11.53111498 0.00000141 + 2 -11.45094784 2.00000016 + 3 -11.42871785 1.99999987 + 4 -11.38212232 2.00000011 + 5 -11.37939844 0.00001856 + 6 -11.37170471 2.00000183 + 7 -11.37089919 0.02313344 + 8 -11.37085557 2.00015285 + 9 -11.37081486 5.97702047 + 10 -11.36060225 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.552969 seconds (662.23 k allocations: 1.273 GiB, 23.71% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.571460 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.571460 seconds + + Compute PT1 wavefunction. Reference space dim: 997 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.603248 seconds 6.27e-01 Gb + Compute : 0.004182 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00030749 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000444 + State 6: E(PT2) corr: -0.00011685 + State 7: E(PT2) corr: -0.00000300 + State 8: E(PT2) corr: -0.00000491 + State 9: E(PT2) corr: -0.00000297 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094784 -11.45094932 + 3 -11.42871785 -11.42902534 + 4 -11.38212232 -11.38212510 + 5 -11.37939844 -11.37940288 + 6 -11.37170471 -11.37182156 + 7 -11.37089919 -11.37090220 + 8 -11.37085557 -11.37086048 + 9 -11.37081486 -11.37081783 + 10 -11.36060225 -11.36060511 + ......................................................................................| + Total time spent building PT1: 0.844658 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 997 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016453 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.189063 seconds (72.48 k allocations: 94.269 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.42894074 -11.38212232* -11.37939920 -11.37176635 -11.37089934* -11.37085651 -11.37081495* -11.36060225* R: 1.7e-06* 2.5e-06* 1.4e-04 3.1e-06* 1.7e-05 9.0e-05 3.1e-06* 1.0e-05 2.8e-06* 2.5e-06* LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.42894091 -11.38212232* -11.37939921 -11.37176649 -11.37089934* -11.37085652* -11.37081495* -11.36060225* R: 3.4e-07* 7.5e-07* 3.8e-05 8.3e-07* 2.2e-05 4.5e-05 1.4e-06* 4.8e-06* 5.7e-07* 1.7e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.42894091 -11.38212232* -11.37939921* -11.37176649 -11.37089934* -11.37085652* -11.37081495* -11.36060225* R: 8.1e-08* 2.1e-07* 1.3e-05 3.2e-07* 5.9e-06* 1.2e-05 7.9e-07* 1.4e-06* 2.8e-07* 1.1e-06* LinDep: 5.3e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.42894091* -11.38212232* -11.37939921* -11.37176649* -11.37089934* -11.37085652* -11.37081495* -11.36060225* R: 2.1e-08* 7.2e-08* 4.2e-06* 1.3e-07* 2.5e-06* 6.9e-06* 4.8e-07* 9.5e-07* 2.0e-07* 7.6e-07* LinDep: 2.4e-15* + Diagonalization time: 0.176067 seconds + Compute : 0.009553 seconds (42.17 k allocations: 9.240 MiB) + Root Energy S2 + 1 -11.53111498 0.00000141 + 2 -11.45094785 2.00000016 + 3 -11.42894091 1.99999987 + 4 -11.38212232 2.00000010 + 5 -11.37939921 0.00001867 + 6 -11.37176649 2.00000156 + 7 -11.37089934 0.02217566 + 8 -11.37085652 2.00014967 + 9 -11.37081495 5.97797491 + 10 -11.36060225 2.00000011 + ==================================================================| + E(Reference): -11.53111498 -11.45094784 -11.42871785 -11.38212232 -11.37939844 -11.37170471 -11.37089919 -11.37085557 -11.37081486 -11.36060225 + E(PT2): -11.53111598 -11.45094932 -11.42902534 -11.38212510 -11.37940288 -11.37182156 -11.37090220 -11.37086048 -11.37081783 -11.36060511 + E(BST): -11.53111498 -11.45094785 -11.42894091 -11.38212232 -11.37939921 -11.37176649 -11.37089934 -11.37085652 -11.37081495 -11.36060225 + + + + + =================================================================== + BST Iteration: 64 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 997 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.221757 seconds (243.53 k allocations: 118.587 MiB) + Compute : 0.009973 seconds (43.37 k allocations: 11.189 MiB) + Root Energy S2 + 1 -11.53111498 0.00000141 + 2 -11.45094785 2.00000016 + 3 -11.42894091 1.99999987 + 4 -11.38212232 2.00000010 + 5 -11.37939921 0.00001867 + 6 -11.37176649 2.00000156 + 7 -11.37089934 0.02217566 + 8 -11.37085652 2.00014967 + 9 -11.37081495 5.97797491 + 10 -11.36060225 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.328663 seconds (663.04 k allocations: 1.273 GiB, 11.24% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.349704 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.349704 seconds + + Compute PT1 wavefunction. Reference space dim: 997 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.594116 seconds 6.27e-01 Gb + Compute : 0.004642 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00030609 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000445 + State 6: E(PT2) corr: -0.00011620 + State 7: E(PT2) corr: -0.00000299 + State 8: E(PT2) corr: -0.00000470 + State 9: E(PT2) corr: -0.00000296 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094932 + 3 -11.42894091 -11.42924700 + 4 -11.38212232 -11.38212510 + 5 -11.37939921 -11.37940366 + 6 -11.37176649 -11.37188269 + 7 -11.37089934 -11.37090233 + 8 -11.37085652 -11.37086121 + 9 -11.37081495 -11.37081792 + 10 -11.36060225 -11.36060512 + ......................................................................................| + Total time spent building PT1: 0.849785 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 997 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015526 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.182353 seconds (72.18 k allocations: 94.262 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.42916250 -11.38212233* -11.37939998 -11.37182777 -11.37089948* -11.37085736* -11.37081505* -11.36060226* R: 1.5e-06* 2.2e-06* 1.4e-04 2.8e-06* 1.6e-05 9.3e-05 2.7e-06* 9.9e-06* 2.5e-06* 2.2e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.42916266 -11.38212233* -11.37939998 -11.37182791 -11.37089948* -11.37085736* -11.37081505* -11.36060226* R: 3.0e-07* 7.0e-07* 3.7e-05 7.7e-07* 2.2e-05 4.5e-05 1.3e-06* 4.7e-06* 5.2e-07* 1.7e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.42916266 -11.38212233* -11.37939998* -11.37182792 -11.37089948* -11.37085736* -11.37081505* -11.36060226* R: 7.1e-08* 1.9e-07* 1.1e-05 2.9e-07* 4.9e-06* 1.5e-05 6.8e-07* 1.7e-06* 2.5e-07* 1.1e-06* LinDep: 1.3e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.42916266* -11.38212233* -11.37939998* -11.37182792* -11.37089948* -11.37085736* -11.37081505* -11.36060226* R: 1.9e-08* 6.5e-08* 3.4e-06* 1.1e-07* 2.3e-06* 7.5e-06* 4.4e-07* 1.0e-06* 1.8e-07* 5.5e-07* LinDep: 2.2e-15* + Diagonalization time: 0.175127 seconds + Compute : 0.009643 seconds (42.66 k allocations: 9.671 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.42916266 1.99999987 + 4 -11.38212233 2.00000010 + 5 -11.37939998 0.00001873 + 6 -11.37182792 2.00000135 + 7 -11.37089948 0.02125718 + 8 -11.37085736 2.00014668 + 9 -11.37081505 5.97889001 + 10 -11.36060226 2.00000011 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.42894091 -11.38212232 -11.37939921 -11.37176649 -11.37089934 -11.37085652 -11.37081495 -11.36060225 + E(PT2): -11.53111598 -11.45094932 -11.42924700 -11.38212510 -11.37940366 -11.37188269 -11.37090233 -11.37086121 -11.37081792 -11.36060512 + E(BST): -11.53111498 -11.45094785 -11.42916266 -11.38212233 -11.37939998 -11.37182792 -11.37089948 -11.37085736 -11.37081505 -11.36060226 + + + + + =================================================================== + BST Iteration: 65 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 997 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.220620 seconds (242.32 k allocations: 118.541 MiB) + Compute : 0.009941 seconds (43.54 k allocations: 11.424 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.42916266 1.99999987 + 4 -11.38212233 2.00000010 + 5 -11.37939998 0.00001873 + 6 -11.37182792 2.00000135 + 7 -11.37089948 0.02125718 + 8 -11.37085736 2.00014668 + 9 -11.37081505 5.97889001 + 10 -11.36060226 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.581022 seconds (662.93 k allocations: 1.273 GiB, 23.72% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.600124 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.600124 seconds + + Compute PT1 wavefunction. Reference space dim: 997 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.598605 seconds 6.27e-01 Gb + Compute : 0.004295 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00030469 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000446 + State 6: E(PT2) corr: -0.00011558 + State 7: E(PT2) corr: -0.00000298 + State 8: E(PT2) corr: -0.00000452 + State 9: E(PT2) corr: -0.00000296 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.42916266 -11.42946736 + 4 -11.38212233 -11.38212511 + 5 -11.37939998 -11.37940444 + 6 -11.37182792 -11.37194350 + 7 -11.37089948 -11.37090247 + 8 -11.37085736 -11.37086188 + 9 -11.37081505 -11.37081800 + 10 -11.36060226 -11.36060513 + ......................................................................................| + Total time spent building PT1: 0.842384 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 997 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015255 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.182843 seconds (72.86 k allocations: 94.320 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.42938296 -11.38212234* -11.37940075 -11.37188888 -11.37089962* -11.37085812* -11.37081513* -11.36060227* R: 1.4e-06* 2.1e-06* 1.3e-04 2.5e-06* 1.6e-05 9.4e-05 2.5e-06* 9.3e-06* 2.3e-06* 1.9e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.42938311 -11.38212234* -11.37940076 -11.37188902 -11.37089962* -11.37085812* -11.37081513* -11.36060227* R: 2.7e-07* 6.6e-07* 3.5e-05 7.3e-07* 2.1e-05 4.4e-05 1.3e-06* 4.3e-06* 4.8e-07* 1.6e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.42938311 -11.38212234* -11.37940076* -11.37188902 -11.37089962* -11.37085812* -11.37081513* -11.36060227* R: 6.4e-08* 1.8e-07* 1.0e-05 2.6e-07* 5.4e-06* 1.3e-05 7.2e-07* 1.5e-06* 2.4e-07* 9.2e-07* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.42938311* -11.38212234* -11.37940076* -11.37188903* -11.37089962* -11.37085812* -11.37081513* -11.36060227* R: 1.8e-08* 6.0e-08* 3.6e-06* 1.0e-07* 2.3e-06* 7.4e-06* 4.2e-07* 9.6e-07* 1.6e-07* 5.1e-07* LinDep: 3.1e-15* + Diagonalization time: 0.175951 seconds + Compute : 0.009570 seconds (42.92 k allocations: 11.139 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.42938311 1.99999987 + 4 -11.38212234 2.00000010 + 5 -11.37940076 0.00001880 + 6 -11.37188903 2.00000118 + 7 -11.37089962 0.02035588 + 8 -11.37085812 2.00014362 + 9 -11.37081513 5.97978811 + 10 -11.36060227 2.00000011 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.42916266 -11.38212233 -11.37939998 -11.37182792 -11.37089948 -11.37085736 -11.37081505 -11.36060226 + E(PT2): -11.53111598 -11.45094933 -11.42946736 -11.38212511 -11.37940444 -11.37194350 -11.37090247 -11.37086188 -11.37081800 -11.36060513 + E(BST): -11.53111498 -11.45094785 -11.42938311 -11.38212234 -11.37940076 -11.37188903 -11.37089962 -11.37085812 -11.37081513 -11.36060227 + + + + + =================================================================== + BST Iteration: 66 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.216878 seconds (242.17 k allocations: 116.529 MiB) + Compute : 0.010216 seconds (42.62 k allocations: 9.787 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.42938290 1.99999987 + 4 -11.38212234 2.00000010 + 5 -11.37940076 0.00001877 + 6 -11.37188892 2.00000118 + 7 -11.37089958 0.02035559 + 8 -11.37085812 2.00014362 + 9 -11.37081507 5.97978848 + 10 -11.36060227 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.340292 seconds (662.88 k allocations: 1.262 GiB, 12.51% gc time) + Now collect thread results : 0.000019 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.361533 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.361533 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.598250 seconds 6.18e-01 Gb + Compute : 0.004205 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00030480 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000447 + State 6: E(PT2) corr: -0.00011638 + State 7: E(PT2) corr: -0.00000302 + State 8: E(PT2) corr: -0.00000439 + State 9: E(PT2) corr: -0.00000301 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.42938290 -11.42968770 + 4 -11.38212234 -11.38212512 + 5 -11.37940076 -11.37940523 + 6 -11.37188892 -11.37200531 + 7 -11.37089958 -11.37090260 + 8 -11.37085812 -11.37086250 + 9 -11.37081507 -11.37081808 + 10 -11.36060227 -11.36060514 + ......................................................................................| + Total time spent building PT1: 0.851377 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015420 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.176796 seconds (72.89 k allocations: 94.282 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.42960528 -11.38212234* -11.37940154 -11.37195071 -11.37089976* -11.37085881 -11.37081522* -11.36060228* R: 1.3e-06* 2.0e-06* 1.7e-04 2.3e-06* 1.6e-05 1.3e-04 3.2e-06* 1.2e-05 3.7e-06* 2.0e-06* LinDep: 2.2e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.42960552 -11.38212234* -11.37940154 -11.37195097 -11.37089976* -11.37085881* -11.37081522* -11.36060228* R: 2.5e-07* 6.3e-07* 4.4e-05 6.9e-07* 2.1e-05 6.3e-05 1.4e-06* 5.7e-06* 6.6e-07* 1.7e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.42960553 -11.38212234* -11.37940154* -11.37195099 -11.37089976* -11.37085881* -11.37081522* -11.36060228* R: 6.1e-08* 1.7e-07* 1.2e-05 2.5e-07* 5.0e-06* 2.1e-05 6.4e-07* 2.1e-06* 2.6e-07* 1.0e-06* LinDep: 2.7e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.42960553* -11.38212234* -11.37940154* -11.37195099* -11.37089976* -11.37085881* -11.37081522* -11.36060228* R: 1.8e-08* 5.6e-08* 3.7e-06* 9.7e-08* 2.7e-06* 9.3e-06* 4.8e-07* 1.1e-06* 1.6e-07* 4.6e-07* LinDep: 6.4e-15* + Diagonalization time: 0.174439 seconds + Compute : 0.009711 seconds (42.90 k allocations: 10.740 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.42960553 1.99999987 + 4 -11.38212234 2.00000010 + 5 -11.37940154 0.00001895 + 6 -11.37195099 2.00000104 + 7 -11.37089976 0.01954460 + 8 -11.37085881 2.00014061 + 9 -11.37081522 5.98059627 + 10 -11.36060228 2.00000011 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.42938290 -11.38212234 -11.37940076 -11.37188892 -11.37089958 -11.37085812 -11.37081507 -11.36060227 + E(PT2): -11.53111598 -11.45094933 -11.42968770 -11.38212512 -11.37940523 -11.37200531 -11.37090260 -11.37086250 -11.37081808 -11.36060514 + E(BST): -11.53111498 -11.45094785 -11.42960553 -11.38212234 -11.37940154 -11.37195099 -11.37089976 -11.37085881 -11.37081522 -11.36060228 + + + + + =================================================================== + BST Iteration: 67 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222381 seconds (242.69 k allocations: 116.554 MiB) + Compute : 0.009986 seconds (43.53 k allocations: 11.119 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.42960532 1.99999987 + 4 -11.38212234 2.00000010 + 5 -11.37940154 0.00001892 + 6 -11.37195089 2.00000104 + 7 -11.37089972 0.01954431 + 8 -11.37085881 2.00014061 + 9 -11.37081516 5.98059664 + 10 -11.36060228 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000036 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.166182 seconds (662.50 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.182733 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.182733 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.827407 seconds 6.18e-01 Gb + Compute : 0.004198 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00030280 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000448 + State 6: E(PT2) corr: -0.00011519 + State 7: E(PT2) corr: -0.00000301 + State 8: E(PT2) corr: -0.00000427 + State 9: E(PT2) corr: -0.00000300 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.42960532 -11.42990812 + 4 -11.38212234 -11.38212512 + 5 -11.37940154 -11.37940602 + 6 -11.37195089 -11.37206608 + 7 -11.37089972 -11.37090273 + 8 -11.37085881 -11.37086308 + 9 -11.37081516 -11.37081816 + 10 -11.36060228 -11.36060515 + ......................................................................................| + Total time spent building PT1: 1.245872 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015420 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.177868 seconds (72.60 k allocations: 93.251 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.42982502 -11.38212235* -11.37940232 -11.37201185 -11.37089989* -11.37085945* -11.37081530* -11.36060229* R: 1.2e-06* 1.9e-06* 1.5e-04 2.1e-06* 1.6e-05 1.1e-04 2.2e-06* 9.7e-06* 2.0e-06* 1.7e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.42982521 -11.38212235* -11.37940233 -11.37201205 -11.37089989* -11.37085945* -11.37081530* -11.36060229* R: 2.3e-07* 6.0e-07* 3.9e-05 6.5e-07* 2.2e-05 5.6e-05 1.4e-06* 4.9e-06* 4.5e-07* 1.7e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.42982522 -11.38212235* -11.37940233* -11.37201206 -11.37089989* -11.37085945* -11.37081530* -11.36060229* R: 5.5e-08* 1.6e-07* 1.1e-05 2.4e-07* 5.8e-06* 1.8e-05 7.9e-07* 1.7e-06* 2.4e-07* 9.7e-07* LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.42982522* -11.38212235* -11.37940233* -11.37201206* -11.37089989* -11.37085945* -11.37081530* -11.36060229* R: 1.6e-08* 5.2e-08* 3.7e-06* 8.5e-08* 2.5e-06* 8.6e-06* 4.6e-07* 9.7e-07* 1.6e-07* 4.6e-07* LinDep: 1.3e-15* + Diagonalization time: 0.177587 seconds + Compute : 0.009566 seconds (42.92 k allocations: 11.140 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.42982522 1.99999987 + 4 -11.38212235 2.00000010 + 5 -11.37940233 0.00001907 + 6 -11.37201206 2.00000092 + 7 -11.37089989 0.01874373 + 8 -11.37085945 2.00013762 + 9 -11.37081530 5.98139405 + 10 -11.36060229 2.00000011 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.42960532 -11.38212234 -11.37940154 -11.37195089 -11.37089972 -11.37085881 -11.37081516 -11.36060228 + E(PT2): -11.53111598 -11.45094933 -11.42990812 -11.38212512 -11.37940602 -11.37206608 -11.37090273 -11.37086308 -11.37081816 -11.36060515 + E(BST): -11.53111498 -11.45094785 -11.42982522 -11.38212235 -11.37940233 -11.37201206 -11.37089989 -11.37085945 -11.37081530 -11.36060229 + + + + + =================================================================== + BST Iteration: 68 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.216929 seconds (243.14 k allocations: 116.568 MiB) + Compute : 0.009832 seconds (43.47 k allocations: 11.116 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.42982501 1.99999987 + 4 -11.38212235 2.00000010 + 5 -11.37940233 0.00001904 + 6 -11.37201196 2.00000092 + 7 -11.37089985 0.01874343 + 8 -11.37085945 2.00013762 + 9 -11.37081524 5.98139441 + 10 -11.36060229 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.172845 seconds (662.48 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.189635 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.189635 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.766539 seconds 6.18e-01 Gb + Compute : 0.005827 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00030110 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000449 + State 6: E(PT2) corr: -0.00011432 + State 7: E(PT2) corr: -0.00000300 + State 8: E(PT2) corr: -0.00000416 + State 9: E(PT2) corr: -0.00000300 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.42982501 -11.43012611 + 4 -11.38212235 -11.38212513 + 5 -11.37940233 -11.37940681 + 6 -11.37201196 -11.37212629 + 7 -11.37089985 -11.37090286 + 8 -11.37085945 -11.37086361 + 9 -11.37081524 -11.37081824 + 10 -11.36060229 -11.36060515 + ......................................................................................| + Total time spent building PT1: 1.011703 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016513 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.176191 seconds (72.95 k allocations: 94.289 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43004271 -11.38212236* -11.37940311 -11.37207237 -11.37090003* -11.37086003* -11.37081539* -11.36060230* R: 1.1e-06* 1.8e-06* 1.4e-04 1.9e-06* 1.6e-05 1.0e-04 2.1e-06* 8.4e-06* 1.9e-06* 1.6e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43004288 -11.38212236* -11.37940311 -11.37207254 -11.37090003* -11.37086003* -11.37081539* -11.36060230* R: 2.2e-07* 5.9e-07* 3.8e-05 6.5e-07* 2.1e-05 5.3e-05 1.3e-06* 4.4e-06* 4.2e-07* 1.6e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43004288 -11.38212236* -11.37940312* -11.37207255 -11.37090003* -11.37086003* -11.37081539* -11.36060230* R: 5.3e-08* 1.6e-07* 1.0e-05 2.3e-07* 4.9e-06* 1.7e-05 7.1e-07* 1.6e-06* 2.2e-07* 9.2e-07* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43004288* -11.38212236* -11.37940312* -11.37207255* -11.37090003* -11.37086003* -11.37081539* -11.36060230* R: 1.5e-08* 5.0e-08* 3.4e-06* 7.9e-08* 2.5e-06* 8.3e-06* 4.3e-07* 9.2e-07* 1.5e-07* 4.5e-07* LinDep: 3.3e-16* + Diagonalization time: 0.176780 seconds + Compute : 0.009828 seconds (42.99 k allocations: 11.142 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43004288 1.99999987 + 4 -11.38212236 2.00000010 + 5 -11.37940312 0.00001917 + 6 -11.37207255 2.00000083 + 7 -11.37090003 0.01796462 + 8 -11.37086003 2.00013470 + 9 -11.37081539 5.98217015 + 10 -11.36060230 2.00000010 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.42982501 -11.38212235 -11.37940233 -11.37201196 -11.37089985 -11.37085945 -11.37081524 -11.36060229 + E(PT2): -11.53111598 -11.45094933 -11.43012611 -11.38212513 -11.37940681 -11.37212629 -11.37090286 -11.37086361 -11.37081824 -11.36060515 + E(BST): -11.53111498 -11.45094785 -11.43004288 -11.38212236 -11.37940312 -11.37207255 -11.37090003 -11.37086003 -11.37081539 -11.36060230 + + + + + =================================================================== + BST Iteration: 69 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223041 seconds (242.43 k allocations: 116.544 MiB) + Compute : 0.009944 seconds (43.51 k allocations: 11.119 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43004268 1.99999987 + 4 -11.38212236 2.00000010 + 5 -11.37940311 0.00001914 + 6 -11.37207245 2.00000083 + 7 -11.37089998 0.01796432 + 8 -11.37086003 2.00013470 + 9 -11.37081533 5.98217051 + 10 -11.36060230 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.176422 seconds (662.33 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.193219 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.193219 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 1.041664 seconds 6.18e-01 Gb + Compute : 0.004192 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00029948 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000449 + State 6: E(PT2) corr: -0.00011360 + State 7: E(PT2) corr: -0.00000300 + State 8: E(PT2) corr: -0.00000408 + State 9: E(PT2) corr: -0.00000299 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.43004268 -11.43034215 + 4 -11.38212236 -11.38212513 + 5 -11.37940311 -11.37940761 + 6 -11.37207245 -11.37218605 + 7 -11.37089998 -11.37090298 + 8 -11.37086003 -11.37086411 + 9 -11.37081533 -11.37081832 + 10 -11.36060230 -11.36060516 + ......................................................................................| + Total time spent building PT1: 1.291247 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015684 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.175566 seconds (73.18 k allocations: 94.324 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43025859 -11.38212236* -11.37940390 -11.37213245 -11.37090015* -11.37086058* -11.37081547* -11.36060231* R: 1.1e-06* 1.7e-06* 1.3e-04 1.8e-06* 1.6e-05 9.3e-05 2.0e-06* 7.5e-06* 1.8e-06* 1.5e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43025874 -11.38212236* -11.37940391 -11.37213259 -11.37090015* -11.37086058* -11.37081547* -11.36060231* R: 2.0e-07* 5.7e-07* 3.6e-05 6.4e-07* 2.1e-05 5.1e-05 1.3e-06* 4.0e-06* 4.0e-07* 1.6e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43025874 -11.38212236* -11.37940391* -11.37213260 -11.37090015* -11.37086058* -11.37081547* -11.36060231* R: 5.0e-08* 1.5e-07* 1.0e-05 2.1e-07* 5.7e-06* 1.5e-05 7.1e-07* 1.4e-06* 2.1e-07* 9.1e-07* LinDep: 4.0e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43025874* -11.38212236* -11.37940391* -11.37213260* -11.37090015* -11.37086058* -11.37081547* -11.36060231* R: 1.5e-08* 4.8e-08* 3.4e-06* 8.0e-08* 2.6e-06* 7.9e-06* 4.1e-07* 8.4e-07* 1.4e-07* 4.6e-07* LinDep: 2.4e-15* + Diagonalization time: 0.182886 seconds + Compute : 0.010816 seconds (42.85 k allocations: 11.137 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43025874 1.99999987 + 4 -11.38212236 2.00000010 + 5 -11.37940391 0.00001926 + 6 -11.37213260 2.00000074 + 7 -11.37090015 0.01723104 + 8 -11.37086058 2.00013187 + 9 -11.37081547 5.98290076 + 10 -11.36060231 2.00000010 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43004268 -11.38212236 -11.37940311 -11.37207245 -11.37089998 -11.37086003 -11.37081533 -11.36060230 + E(PT2): -11.53111598 -11.45094933 -11.43034215 -11.38212513 -11.37940761 -11.37218605 -11.37090298 -11.37086411 -11.37081832 -11.36060516 + E(BST): -11.53111498 -11.45094785 -11.43025874 -11.38212236 -11.37940391 -11.37213260 -11.37090015 -11.37086058 -11.37081547 -11.36060231 + + + + + =================================================================== + BST Iteration: 70 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.217386 seconds (243.26 k allocations: 116.571 MiB) + Compute : 0.009724 seconds (43.32 k allocations: 9.968 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43025854 1.99999987 + 4 -11.38212236 2.00000010 + 5 -11.37940391 0.00001923 + 6 -11.37213250 2.00000074 + 7 -11.37090011 0.01723075 + 8 -11.37086058 2.00013187 + 9 -11.37081541 5.98290112 + 10 -11.36060230 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.172349 seconds (662.77 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.188514 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.188514 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.607589 seconds 6.17e-01 Gb + Compute : 0.004220 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00029797 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000450 + State 6: E(PT2) corr: -0.00011291 + State 7: E(PT2) corr: -0.00000299 + State 8: E(PT2) corr: -0.00000400 + State 9: E(PT2) corr: -0.00000298 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.43025854 -11.43055651 + 4 -11.38212236 -11.38212514 + 5 -11.37940391 -11.37940841 + 6 -11.37213250 -11.37224541 + 7 -11.37090011 -11.37090310 + 8 -11.37086058 -11.37086458 + 9 -11.37081541 -11.37081839 + 10 -11.36060230 -11.36060517 + ......................................................................................| + Total time spent building PT1: 0.851777 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.018581 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.366209 seconds (73.51 k allocations: 94.317 MiB, 50.43% gc time) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43047294 -11.38212237* -11.37940470 -11.37219212 -11.37090028* -11.37086108* -11.37081555* -11.36060231* R: 1.0e-06* 1.6e-06* 1.2e-04 1.7e-06* 1.6e-05 8.7e-05 1.9e-06* 6.8e-06* 1.8e-06* 1.5e-06* LinDep: 1.8e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43047307 -11.38212237* -11.37940470 -11.37219224 -11.37090028* -11.37086108* -11.37081555* -11.36060231* R: 2.0e-07* 5.5e-07* 3.5e-05 6.2e-07* 2.1e-05 4.8e-05 1.3e-06* 3.7e-06* 3.8e-07* 1.6e-06* LinDep: 4.2e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43047308 -11.38212237* -11.37940471* -11.37219225 -11.37090028* -11.37086108* -11.37081555* -11.36060231* R: 4.8e-08* 1.4e-07* 1.0e-05 2.2e-07* 5.3e-06* 1.5e-05 6.9e-07* 1.3e-06* 2.0e-07* 9.4e-07* LinDep: 3.8e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43047308* -11.38212237* -11.37940471* -11.37219225* -11.37090028* -11.37086108* -11.37081555* -11.36060231* R: 1.3e-08* 4.5e-08* 3.4e-06* 7.7e-08* 2.6e-06* 7.6e-06* 4.1e-07* 7.8e-07* 1.4e-07* 4.5e-07* LinDep: 4.7e-15* + Diagonalization time: 0.177662 seconds + Compute : 0.009663 seconds (43.03 k allocations: 11.143 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43047308 1.99999987 + 4 -11.38212237 2.00000010 + 5 -11.37940471 0.00001934 + 6 -11.37219225 2.00000068 + 7 -11.37090028 0.01651741 + 8 -11.37086108 2.00012905 + 9 -11.37081555 5.98361154 + 10 -11.36060231 2.00000010 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43025854 -11.38212236 -11.37940391 -11.37213250 -11.37090011 -11.37086058 -11.37081541 -11.36060230 + E(PT2): -11.53111598 -11.45094933 -11.43055651 -11.38212514 -11.37940841 -11.37224541 -11.37090310 -11.37086458 -11.37081839 -11.36060517 + E(BST): -11.53111498 -11.45094785 -11.43047308 -11.38212237 -11.37940471 -11.37219225 -11.37090028 -11.37086108 -11.37081555 -11.36060231 + + + + + =================================================================== + BST Iteration: 71 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229327 seconds (242.23 k allocations: 116.537 MiB) + Compute : 0.010215 seconds (43.36 k allocations: 11.112 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43047287 1.99999987 + 4 -11.38212237 2.00000010 + 5 -11.37940470 0.00001931 + 6 -11.37219215 2.00000068 + 7 -11.37090024 0.01651711 + 8 -11.37086108 2.00012905 + 9 -11.37081549 5.98361189 + 10 -11.36060231 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.168661 seconds (662.32 k allocations: 1.262 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.184873 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.184873 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.603580 seconds 6.17e-01 Gb + Compute : 0.004200 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00029647 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000451 + State 6: E(PT2) corr: -0.00011225 + State 7: E(PT2) corr: -0.00000298 + State 8: E(PT2) corr: -0.00000393 + State 9: E(PT2) corr: -0.00000297 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.43047287 -11.43076935 + 4 -11.38212237 -11.38212514 + 5 -11.37940470 -11.37940921 + 6 -11.37219215 -11.37230440 + 7 -11.37090024 -11.37090322 + 8 -11.37086108 -11.37086502 + 9 -11.37081549 -11.37081846 + 10 -11.36060231 -11.36060518 + ......................................................................................| + Total time spent building PT1: 0.849355 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.017332 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.181145 seconds (72.95 k allocations: 94.286 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43068578 -11.38212238* -11.37940550 -11.37225142 -11.37090040* -11.37086155* -11.37081562* -11.36060232* R: 9.9e-07* 1.6e-06* 1.2e-04 1.6e-06* 1.6e-05 8.3e-05 1.9e-06* 6.2e-06* 1.7e-06* 1.4e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43068590 -11.38212238* -11.37940551 -11.37225153 -11.37090040* -11.37086156* -11.37081562* -11.36060232* R: 1.9e-07* 5.3e-07* 3.4e-05 6.1e-07* 2.1e-05 4.8e-05 1.3e-06* 3.5e-06* 3.7e-07* 1.6e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43068591 -11.38212238* -11.37940551* -11.37225154 -11.37090040* -11.37086156* -11.37081562* -11.36060232* R: 4.6e-08* 1.4e-07* 1.0e-05 2.1e-07* 5.8e-06* 1.3e-05 7.1e-07* 1.2e-06* 1.9e-07* 9.3e-07* LinDep: 3.3e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43068591* -11.38212238* -11.37940551* -11.37225154* -11.37090040* -11.37086156* -11.37081562* -11.36060232* R: 1.4e-08* 4.3e-08* 3.2e-06* 7.6e-08* 2.8e-06* 7.2e-06* 4.1e-07* 7.3e-07* 1.3e-07* 4.5e-07* LinDep: 4.0e-15* + Diagonalization time: 0.177996 seconds + Compute : 0.009861 seconds (42.89 k allocations: 11.138 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43068591 1.99999987 + 4 -11.38212238 2.00000010 + 5 -11.37940551 0.00001941 + 6 -11.37225154 2.00000062 + 7 -11.37090040 0.01583951 + 8 -11.37086156 2.00012625 + 9 -11.37081562 5.98428668 + 10 -11.36060232 2.00000010 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43047287 -11.38212237 -11.37940470 -11.37219215 -11.37090024 -11.37086108 -11.37081549 -11.36060231 + E(PT2): -11.53111598 -11.45094933 -11.43076935 -11.38212514 -11.37940921 -11.37230440 -11.37090322 -11.37086502 -11.37081846 -11.36060518 + E(BST): -11.53111498 -11.45094785 -11.43068591 -11.38212238 -11.37940551 -11.37225154 -11.37090040 -11.37086156 -11.37081562 -11.36060232 + + + + + =================================================================== + BST Iteration: 72 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.635983 seconds (242.85 k allocations: 116.558 MiB, 64.55% gc time) + Compute : 0.009665 seconds (43.53 k allocations: 11.118 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43068570 1.99999987 + 4 -11.38212237 2.00000010 + 5 -11.37940551 0.00001938 + 6 -11.37225144 2.00000062 + 7 -11.37090036 0.01583922 + 8 -11.37086155 2.00012625 + 9 -11.37081556 5.98428703 + 10 -11.36060232 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.153539 seconds (662.10 k allocations: 1.262 GiB, 0.44% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.177750 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.177750 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.645364 seconds 6.18e-01 Gb + Compute : 0.004198 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00029503 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000452 + State 6: E(PT2) corr: -0.00011158 + State 7: E(PT2) corr: -0.00000298 + State 8: E(PT2) corr: -0.00000388 + State 9: E(PT2) corr: -0.00000297 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.43068570 -11.43098073 + 4 -11.38212237 -11.38212515 + 5 -11.37940551 -11.37941002 + 6 -11.37225144 -11.37236303 + 7 -11.37090036 -11.37090334 + 8 -11.37086155 -11.37086543 + 9 -11.37081556 -11.37081853 + 10 -11.36060232 -11.36060519 + ......................................................................................| + Total time spent building PT1: 0.910526 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015897 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.184633 seconds (72.78 k allocations: 94.275 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43089724 -11.38212238* -11.37940631 -11.37231034 -11.37090053* -11.37086200* -11.37081570* -11.36060233* R: 9.6e-07* 1.5e-06* 1.1e-04 1.5e-06* 1.6e-05 8.0e-05 1.8e-06* 5.8e-06* 1.6e-06* 1.4e-06* LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43089735 -11.38212238* -11.37940631 -11.37231045 -11.37090053* -11.37086200* -11.37081570* -11.36060233* R: 1.8e-07* 5.2e-07* 3.4e-05 5.9e-07* 2.2e-05 4.4e-05 1.3e-06* 3.1e-06* 3.6e-07* 1.6e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43089736* -11.38212238* -11.37940631* -11.37231045 -11.37090053* -11.37086200* -11.37081570* -11.36060233* R: 4.4e-08* 1.3e-07* 9.7e-06* 2.1e-07* 5.6e-06* 1.3e-05 7.0e-07* 1.1e-06* 1.9e-07* 9.4e-07* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43089736* -11.38212238* -11.37940631* -11.37231046* -11.37090053* -11.37086200* -11.37081570* -11.36060233* R: 1.3e-08* 4.2e-08* 3.2e-06* 7.0e-08* 2.8e-06* 6.8e-06* 4.1e-07* 6.6e-07* 1.3e-07* 4.1e-07* LinDep: 8.9e-16* + Diagonalization time: 0.182091 seconds + Compute : 0.010473 seconds (42.92 k allocations: 11.140 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43089736 1.99999987 + 4 -11.38212238 2.00000010 + 5 -11.37940631 0.00001949 + 6 -11.37231046 2.00000057 + 7 -11.37090053 0.01521724 + 8 -11.37086200 2.00012358 + 9 -11.37081570 5.98490618 + 10 -11.36060233 2.00000010 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43068570 -11.38212237 -11.37940551 -11.37225144 -11.37090036 -11.37086155 -11.37081556 -11.36060232 + E(PT2): -11.53111598 -11.45094933 -11.43098073 -11.38212515 -11.37941002 -11.37236303 -11.37090334 -11.37086543 -11.37081853 -11.36060519 + E(BST): -11.53111498 -11.45094785 -11.43089736 -11.38212238 -11.37940631 -11.37231046 -11.37090053 -11.37086200 -11.37081570 -11.36060233 + + + + + =================================================================== + BST Iteration: 73 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.230946 seconds (243.30 k allocations: 116.571 MiB) + Compute : 0.009969 seconds (43.51 k allocations: 11.117 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43089716 1.99999987 + 4 -11.38212238 2.00000010 + 5 -11.37940631 0.00001945 + 6 -11.37231036 2.00000057 + 7 -11.37090049 0.01521694 + 8 -11.37086200 2.00012358 + 9 -11.37081564 5.98490653 + 10 -11.36060233 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.367762 seconds (663.05 k allocations: 1.262 GiB, 11.92% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.384402 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.384402 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.671893 seconds 6.18e-01 Gb + Compute : 0.004259 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00029356 + State 4: E(PT2) corr: -0.00000278 + State 5: E(PT2) corr: -0.00000453 + State 6: E(PT2) corr: -0.00011093 + State 7: E(PT2) corr: -0.00000297 + State 8: E(PT2) corr: -0.00000382 + State 9: E(PT2) corr: -0.00000296 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.43089716 -11.43119072 + 4 -11.38212238 -11.38212516 + 5 -11.37940631 -11.37941084 + 6 -11.37231036 -11.37242129 + 7 -11.37090049 -11.37090346 + 8 -11.37086200 -11.37086582 + 9 -11.37081564 -11.37081860 + 10 -11.36060233 -11.36060519 + ......................................................................................| + Total time spent building PT1: 0.925530 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015388 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.191601 seconds (73.64 k allocations: 94.344 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43110729 -11.38212239* -11.37940712 -11.37236891 -11.37090064* -11.37086242* -11.37081577* -11.36060234* R: 9.3e-07* 1.5e-06* 1.1e-04 1.4e-06* 1.6e-05 7.8e-05 1.8e-06* 5.4e-06* 1.6e-06* 1.3e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43110739 -11.38212239* -11.37940712 -11.37236901 -11.37090064* -11.37086242* -11.37081577* -11.36060234* R: 1.7e-07* 5.1e-07* 3.3e-05 5.8e-07* 2.2e-05 4.3e-05 1.3e-06* 3.0e-06* 3.5e-07* 1.6e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43110739* -11.38212239* -11.37940712* -11.37236901 -11.37090064* -11.37086242* -11.37081577* -11.36060234* R: 4.3e-08* 1.3e-07* 9.5e-06* 2.0e-07* 6.0e-06* 1.3e-05 7.1e-07* 1.0e-06* 1.8e-07* 9.1e-07* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43110739* -11.38212239* -11.37940712* -11.37236901* -11.37090064* -11.37086242* -11.37081577* -11.36060234* R: 1.3e-08* 4.0e-08* 3.3e-06* 7.2e-08* 3.0e-06* 6.9e-06* 4.2e-07* 6.5e-07* 1.3e-07* 4.2e-07* LinDep: 1.3e-15* + Diagonalization time: 0.181705 seconds + Compute : 0.009938 seconds (42.08 k allocations: 9.811 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43110739 1.99999988 + 4 -11.38212239 2.00000010 + 5 -11.37940712 0.00001955 + 6 -11.37236901 2.00000052 + 7 -11.37090064 0.01459405 + 8 -11.37086242 2.00012095 + 9 -11.37081577 5.98552667 + 10 -11.36060234 2.00000010 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43089716 -11.38212238 -11.37940631 -11.37231036 -11.37090049 -11.37086200 -11.37081564 -11.36060233 + E(PT2): -11.53111598 -11.45094933 -11.43119072 -11.38212516 -11.37941084 -11.37242129 -11.37090346 -11.37086582 -11.37081860 -11.36060519 + E(BST): -11.53111498 -11.45094785 -11.43110739 -11.38212239 -11.37940712 -11.37236901 -11.37090064 -11.37086242 -11.37081577 -11.36060234 + + + + + =================================================================== + BST Iteration: 74 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.224036 seconds (242.79 k allocations: 116.558 MiB) + Compute : 0.010062 seconds (43.46 k allocations: 11.116 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43110719 1.99999988 + 4 -11.38212239 2.00000010 + 5 -11.37940712 0.00001952 + 6 -11.37236892 2.00000052 + 7 -11.37090060 0.01459375 + 8 -11.37086242 2.00012095 + 9 -11.37081571 5.98552702 + 10 -11.36060234 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.575387 seconds (662.32 k allocations: 1.262 GiB, 24.21% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13179 + Iter: 2 13179 → 13179 + Compute Compressed FOIS: 1.594967 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.594967 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13179 + Compute : 0.614778 seconds 6.18e-01 Gb + Compute : 0.004416 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00029213 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000454 + State 6: E(PT2) corr: -0.00011027 + State 7: E(PT2) corr: -0.00000296 + State 8: E(PT2) corr: -0.00000378 + State 9: E(PT2) corr: -0.00000295 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094933 + 3 -11.43110719 -11.43139933 + 4 -11.38212239 -11.38212516 + 5 -11.37940712 -11.37941165 + 6 -11.37236892 -11.37247919 + 7 -11.37090060 -11.37090357 + 8 -11.37086242 -11.37086619 + 9 -11.37081571 -11.37081867 + 10 -11.36060234 -11.36060520 + ......................................................................................| + Total time spent building PT1: 0.865032 seconds + FOIS compressed from: 13179 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 997 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015350 seconds + |== BST CI ======================================================== + Solve CI with # variables: 997 + Cache Hamiltonian: 0.191510 seconds (72.61 k allocations: 94.266 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43131600 -11.38212239* -11.37940793 -11.37242710 -11.37090076* -11.37086281* -11.37081584* -11.36060235* R: 9.0e-07* 1.4e-06* 1.1e-04 1.3e-06* 1.6e-05 7.5e-05 1.7e-06* 5.1e-06* 1.5e-06* 1.3e-06* LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43131610 -11.38212239* -11.37940793 -11.37242720 -11.37090076* -11.37086281* -11.37081584* -11.36060235* R: 1.7e-07* 4.9e-07* 3.3e-05 5.7e-07* 2.2e-05 4.3e-05 1.4e-06* 2.8e-06* 3.4e-07* 1.6e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43131610* -11.38212239* -11.37940793* -11.37242720 -11.37090076* -11.37086281* -11.37081584* -11.36060235* R: 4.1e-08* 1.3e-07* 9.6e-06* 2.1e-07* 5.9e-06* 1.3e-05 7.1e-07* 1.0e-06* 1.8e-07* 9.6e-07* LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43131610* -11.38212239* -11.37940793* -11.37242720* -11.37090076* -11.37086281* -11.37081584* -11.36060235* R: 1.2e-08* 3.9e-08* 3.2e-06* 6.8e-08* 3.0e-06* 6.6e-06* 4.1e-07* 6.1e-07* 1.2e-07* 3.9e-07* LinDep: 2.4e-15* + Diagonalization time: 0.178846 seconds + Compute : 0.009732 seconds (42.86 k allocations: 11.138 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43131610 1.99999988 + 4 -11.38212239 2.00000010 + 5 -11.37940793 0.00001963 + 6 -11.37242720 2.00000048 + 7 -11.37090076 0.01400700 + 8 -11.37086281 2.00011832 + 9 -11.37081584 5.98611115 + 10 -11.36060235 2.00000010 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43110719 -11.38212239 -11.37940712 -11.37236892 -11.37090060 -11.37086242 -11.37081571 -11.36060234 + E(PT2): -11.53111598 -11.45094933 -11.43139933 -11.38212516 -11.37941165 -11.37247919 -11.37090357 -11.37086619 -11.37081867 -11.36060520 + E(BST): -11.53111498 -11.45094785 -11.43131610 -11.38212239 -11.37940793 -11.37242720 -11.37090076 -11.37086281 -11.37081584 -11.36060235 + + + + + =================================================================== + BST Iteration: 75 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 997 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229314 seconds (244.37 k allocations: 116.625 MiB) + Compute : 0.010268 seconds (43.62 k allocations: 11.122 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43131590 1.99999988 + 4 -11.38212239 2.00000010 + 5 -11.37940793 0.00001959 + 6 -11.37242711 2.00000048 + 7 -11.37090072 0.01400670 + 8 -11.37086281 2.00011832 + 9 -11.37081578 5.98611150 + 10 -11.36060235 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.320418 seconds (662.09 k allocations: 1.262 GiB, 11.36% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13085 + Iter: 2 13085 → 13085 + Compute Compressed FOIS: 1.342023 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.342023 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13085 + Compute : 0.632299 seconds 6.38e-01 Gb + Compute : 0.004194 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000148 + State 3: E(PT2) corr: -0.00029068 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000454 + State 6: E(PT2) corr: -0.00010962 + State 7: E(PT2) corr: -0.00000296 + State 8: E(PT2) corr: -0.00000373 + State 9: E(PT2) corr: -0.00000295 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094934 + 3 -11.43131590 -11.43160658 + 4 -11.38212239 -11.38212517 + 5 -11.37940793 -11.37941248 + 6 -11.37242711 -11.37253673 + 7 -11.37090072 -11.37090368 + 8 -11.37086281 -11.37086655 + 9 -11.37081578 -11.37081873 + 10 -11.36060235 -11.36060521 + ......................................................................................| + Total time spent building PT1: 0.889522 seconds + FOIS compressed from: 13085 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015402 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.190568 seconds (72.93 k allocations: 92.721 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43152313 -11.38212240* -11.37940874 -11.37248484 -11.37090084 -11.37086319* -11.37081585 -11.36060235* R: 1.1e-06* 1.6e-06* 1.1e-04 2.6e-06* 1.7e-05 7.8e-05 1.7e-05 5.2e-06* 2.0e-05 4.2e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43152322 -11.38212240* -11.37940875 -11.37248491 -11.37090084* -11.37086319* -11.37081585* -11.36060235* R: 2.2e-07* 5.2e-07* 6.7e-05 1.0e-06* 2.2e-05 8.3e-05 3.0e-06* 5.5e-06* 3.2e-06* 1.5e-06* LinDep: 2.2e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43152323 -11.38212240* -11.37940875* -11.37248494 -11.37090084* -11.37086319* -11.37081585* -11.36060235* R: 5.9e-08* 1.3e-07* 1.3e-05 3.7e-07* 6.1e-06* 2.0e-05 1.1e-06* 1.4e-06* 9.4e-07* 1.0e-06* LinDep: 5.1e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43152323* -11.38212240* -11.37940875* -11.37248494* -11.37090084* -11.37086319* -11.37081585* -11.36060235* R: 1.8e-08* 4.2e-08* 3.5e-06* 1.2e-07* 3.0e-06* 6.7e-06* 5.7e-07* 5.6e-07* 3.5e-07* 4.0e-07* LinDep: 2.4e-15* + Diagonalization time: 0.174516 seconds + Compute : 0.009673 seconds (42.99 k allocations: 10.839 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43152323 1.99999988 + 4 -11.38212240 2.00000010 + 5 -11.37940875 0.00001965 + 6 -11.37248494 2.00000045 + 7 -11.37090084 0.01315574 + 8 -11.37086319 2.00011584 + 9 -11.37081585 5.98695984 + 10 -11.36060235 2.00000010 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43131590 -11.38212239 -11.37940793 -11.37242711 -11.37090072 -11.37086281 -11.37081578 -11.36060235 + E(PT2): -11.53111598 -11.45094934 -11.43160658 -11.38212517 -11.37941248 -11.37253673 -11.37090368 -11.37086655 -11.37081873 -11.36060521 + E(BST): -11.53111498 -11.45094785 -11.43152323 -11.38212240 -11.37940875 -11.37248494 -11.37090084 -11.37086319 -11.37081585 -11.36060235 + + + + + =================================================================== + BST Iteration: 76 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.224841 seconds (242.31 k allocations: 116.535 MiB) + Compute : 0.010031 seconds (43.44 k allocations: 11.115 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43152323 1.99999988 + 4 -11.38212240 2.00000010 + 5 -11.37940875 0.00001965 + 6 -11.37248494 2.00000045 + 7 -11.37090084 0.01315574 + 8 -11.37086319 2.00011584 + 9 -11.37081585 5.98695984 + 10 -11.36060235 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.555582 seconds (662.35 k allocations: 1.262 GiB, 24.35% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.576654 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.576654 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.629848 seconds 6.39e-01 Gb + Compute : 0.004261 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00028925 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000455 + State 6: E(PT2) corr: -0.00010895 + State 7: E(PT2) corr: -0.00000295 + State 8: E(PT2) corr: -0.00000370 + State 9: E(PT2) corr: -0.00000294 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094934 + 3 -11.43152323 -11.43181248 + 4 -11.38212240 -11.38212517 + 5 -11.37940875 -11.37941330 + 6 -11.37248494 -11.37259389 + 7 -11.37090084 -11.37090379 + 8 -11.37086319 -11.37086688 + 9 -11.37081585 -11.37081879 + 10 -11.36060235 -11.36060522 + ......................................................................................| + Total time spent building PT1: 0.881279 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015185 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.191897 seconds (72.11 k allocations: 92.688 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43172916 -11.38212241* -11.37940957 -11.37254232 -11.37090095* -11.37086354* -11.37081592* -11.36060236* R: 8.6e-07* 1.4e-06* 9.6e-05 1.2e-06* 1.6e-05 7.0e-05 2.8e-06* 4.5e-06* 3.2e-06* 1.4e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43172924 -11.38212241* -11.37940957 -11.37254240 -11.37090095* -11.37086355* -11.37081592* -11.36060236* R: 1.6e-07* 4.8e-07* 3.3e-05 5.9e-07* 2.2e-05 4.4e-05 1.5e-06* 2.8e-06* 5.1e-07* 1.6e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43172924* -11.38212241* -11.37940957* -11.37254241 -11.37090095* -11.37086355* -11.37081592* -11.36060236* R: 3.9e-08* 1.2e-07* 8.9e-06* 2.2e-07* 5.5e-06* 1.1e-05 7.9e-07* 9.1e-07* 2.5e-07* 1.0e-06* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43172924* -11.38212241* -11.37940957* -11.37254241* -11.37090095* -11.37086355* -11.37081592* -11.36060236* R: 1.2e-08* 3.7e-08* 2.8e-06* 7.2e-08* 2.4e-06* 6.3e-06* 4.6e-07* 5.6e-07* 1.6e-07* 4.5e-07* LinDep: 1.8e-15* + Diagonalization time: 0.173308 seconds + Compute : 0.009759 seconds (43.04 k allocations: 10.842 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43172924 1.99999988 + 4 -11.38212241 2.00000009 + 5 -11.37940957 0.00001973 + 6 -11.37254241 2.00000042 + 7 -11.37090095 0.01261871 + 8 -11.37086355 2.00011332 + 9 -11.37081592 5.98749439 + 10 -11.36060236 2.00000010 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43152323 -11.38212240 -11.37940875 -11.37248494 -11.37090084 -11.37086319 -11.37081585 -11.36060235 + E(PT2): -11.53111598 -11.45094934 -11.43181248 -11.38212517 -11.37941330 -11.37259389 -11.37090379 -11.37086688 -11.37081879 -11.36060522 + E(BST): -11.53111498 -11.45094785 -11.43172924 -11.38212241 -11.37940957 -11.37254241 -11.37090095 -11.37086355 -11.37081592 -11.36060236 + + + + + =================================================================== + BST Iteration: 77 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228199 seconds (243.86 k allocations: 116.590 MiB) + Compute : 0.010293 seconds (43.49 k allocations: 11.117 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43172924 1.99999988 + 4 -11.38212241 2.00000009 + 5 -11.37940957 0.00001973 + 6 -11.37254241 2.00000042 + 7 -11.37090095 0.01261871 + 8 -11.37086355 2.00011332 + 9 -11.37081592 5.98749439 + 10 -11.36060236 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.354369 seconds (662.27 k allocations: 1.262 GiB, 12.75% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.372789 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.372789 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.619549 seconds 6.39e-01 Gb + Compute : 0.004168 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00028780 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000456 + State 6: E(PT2) corr: -0.00010829 + State 7: E(PT2) corr: -0.00000295 + State 8: E(PT2) corr: -0.00000366 + State 9: E(PT2) corr: -0.00000293 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094934 + 3 -11.43172924 -11.43201704 + 4 -11.38212241 -11.38212518 + 5 -11.37940957 -11.37941413 + 6 -11.37254241 -11.37265069 + 7 -11.37090095 -11.37090389 + 8 -11.37086355 -11.37086721 + 9 -11.37081592 -11.37081886 + 10 -11.36060236 -11.36060523 + ......................................................................................| + Total time spent building PT1: 0.871163 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016100 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.189281 seconds (72.48 k allocations: 92.745 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43193383 -11.38212241* -11.37941039 -11.37259942 -11.37090106* -11.37086388* -11.37081599* -11.36060237* R: 8.6e-07* 1.3e-06* 9.6e-05 1.2e-06* 1.6e-05 6.9e-05 2.4e-06* 4.3e-06* 2.7e-06* 1.3e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43193391 -11.38212241* -11.37941039 -11.37259950 -11.37090106* -11.37086388* -11.37081599* -11.36060237* R: 1.6e-07* 4.8e-07* 3.3e-05 5.8e-07* 2.1e-05 4.3e-05 1.3e-06* 2.6e-06* 4.1e-07* 1.6e-06* LinDep: 3.1e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43193391* -11.38212241* -11.37941040* -11.37259951 -11.37090106* -11.37086388* -11.37081599* -11.36060237* R: 3.9e-08* 1.2e-07* 9.2e-06* 2.2e-07* 5.2e-06* 1.3e-05 7.1e-07* 9.3e-07* 1.7e-07* 1.0e-06* LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43193391* -11.38212241* -11.37941040* -11.37259951* -11.37090106* -11.37086388* -11.37081599* -11.36060237* R: 1.2e-08* 3.7e-08* 3.0e-06* 6.8e-08* 2.8e-06* 7.0e-06* 4.2e-07* 6.0e-07* 1.2e-07* 4.2e-07* LinDep: 4.9e-15* + Diagonalization time: 0.174027 seconds + Compute : 0.009905 seconds (43.08 k allocations: 10.615 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43193391 1.99999988 + 4 -11.38212241 2.00000009 + 5 -11.37941040 0.00001981 + 6 -11.37259951 2.00000040 + 7 -11.37090106 0.01209996 + 8 -11.37086388 2.00011089 + 9 -11.37081599 5.98801068 + 10 -11.36060237 2.00000009 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43172924 -11.38212241 -11.37940957 -11.37254241 -11.37090095 -11.37086355 -11.37081592 -11.36060236 + E(PT2): -11.53111598 -11.45094934 -11.43201704 -11.38212518 -11.37941413 -11.37265069 -11.37090389 -11.37086721 -11.37081886 -11.36060523 + E(BST): -11.53111498 -11.45094785 -11.43193391 -11.38212241 -11.37941040 -11.37259951 -11.37090106 -11.37086388 -11.37081599 -11.36060237 + + + + + =================================================================== + BST Iteration: 78 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226303 seconds (243.40 k allocations: 116.569 MiB) + Compute : 0.010111 seconds (43.44 k allocations: 11.116 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43193391 1.99999988 + 4 -11.38212241 2.00000009 + 5 -11.37941040 0.00001981 + 6 -11.37259951 2.00000040 + 7 -11.37090106 0.01209996 + 8 -11.37086388 2.00011089 + 9 -11.37081599 5.98801068 + 10 -11.36060237 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.570942 seconds (662.76 k allocations: 1.262 GiB, 24.35% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.588084 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.588084 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.621829 seconds 6.39e-01 Gb + Compute : 0.004224 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00028636 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000457 + State 6: E(PT2) corr: -0.00010763 + State 7: E(PT2) corr: -0.00000294 + State 8: E(PT2) corr: -0.00000363 + State 9: E(PT2) corr: -0.00000293 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094934 + 3 -11.43193391 -11.43222027 + 4 -11.38212241 -11.38212518 + 5 -11.37941040 -11.37941497 + 6 -11.37259951 -11.37270714 + 7 -11.37090106 -11.37090400 + 8 -11.37086388 -11.37086751 + 9 -11.37081599 -11.37081892 + 10 -11.36060237 -11.36060523 + ......................................................................................| + Total time spent building PT1: 0.870820 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015810 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.194795 seconds (72.65 k allocations: 92.708 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43213717 -11.38212242* -11.37941122 -11.37265616 -11.37090116* -11.37086421* -11.37081605* -11.36060238* R: 8.3e-07* 1.3e-06* 9.5e-05 1.1e-06* 1.6e-05 6.8e-05 2.1e-06* 4.1e-06* 2.3e-06* 1.2e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43213725 -11.38212242* -11.37941122 -11.37265624 -11.37090116* -11.37086421* -11.37081605* -11.36060238* R: 1.5e-07* 4.6e-07* 3.3e-05 5.7e-07* 2.2e-05 4.6e-05 1.4e-06* 2.8e-06* 3.6e-07* 1.6e-06* LinDep: 7.8e-16* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43213725* -11.38212242* -11.37941123* -11.37265625 -11.37090116* -11.37086421* -11.37081605* -11.36060238* R: 3.7e-08* 1.2e-07* 9.1e-06* 2.2e-07* 5.9e-06* 1.3e-05 7.1e-07* 9.1e-07* 1.7e-07* 1.0e-06* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43213725* -11.38212242* -11.37941123* -11.37265625* -11.37090116* -11.37086421* -11.37081605* -11.36060238* R: 1.1e-08* 3.6e-08* 3.0e-06* 6.8e-08* 2.6e-06* 6.6e-06* 4.0e-07* 5.5e-07* 1.2e-07* 4.2e-07* LinDep: 2.2e-16* + Diagonalization time: 0.173552 seconds + Compute : 0.009663 seconds (43.01 k allocations: 10.839 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43213725 1.99999988 + 4 -11.38212242 2.00000009 + 5 -11.37941123 0.00001987 + 6 -11.37265625 2.00000037 + 7 -11.37090116 0.01162920 + 8 -11.37086421 2.00010852 + 9 -11.37081605 5.98847903 + 10 -11.36060238 2.00000009 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43193391 -11.38212241 -11.37941040 -11.37259951 -11.37090106 -11.37086388 -11.37081599 -11.36060237 + E(PT2): -11.53111598 -11.45094934 -11.43222027 -11.38212518 -11.37941497 -11.37270714 -11.37090400 -11.37086751 -11.37081892 -11.36060523 + E(BST): -11.53111498 -11.45094785 -11.43213725 -11.38212242 -11.37941123 -11.37265625 -11.37090116 -11.37086421 -11.37081605 -11.36060238 + + + + + =================================================================== + BST Iteration: 79 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226740 seconds (243.46 k allocations: 116.573 MiB) + Compute : 0.009875 seconds (43.62 k allocations: 11.123 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43213725 1.99999988 + 4 -11.38212242 2.00000009 + 5 -11.37941123 0.00001987 + 6 -11.37265625 2.00000037 + 7 -11.37090116 0.01162920 + 8 -11.37086421 2.00010852 + 9 -11.37081605 5.98847903 + 10 -11.36060238 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.188375 seconds (662.82 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.209143 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.209143 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.620555 seconds 6.39e-01 Gb + Compute : 0.004217 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00028490 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000458 + State 6: E(PT2) corr: -0.00010698 + State 7: E(PT2) corr: -0.00000294 + State 8: E(PT2) corr: -0.00000360 + State 9: E(PT2) corr: -0.00000292 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094934 + 3 -11.43213725 -11.43242215 + 4 -11.38212242 -11.38212519 + 5 -11.37941123 -11.37941580 + 6 -11.37265625 -11.37276323 + 7 -11.37090116 -11.37090410 + 8 -11.37086421 -11.37086781 + 9 -11.37081605 -11.37081898 + 10 -11.36060238 -11.36060524 + ......................................................................................| + Total time spent building PT1: 1.042886 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.017101 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.192612 seconds (73.47 k allocations: 92.736 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43233913 -11.38212242* -11.37941205 -11.37271254 -11.37090127* -11.37086452* -11.37081611* -11.36060239* R: 8.2e-07* 1.3e-06* 9.3e-05 1.1e-06* 1.6e-05 6.7e-05 1.9e-06* 3.9e-06* 2.0e-06* 1.2e-06* LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43233920 -11.38212242* -11.37941206 -11.37271262 -11.37090127* -11.37086452* -11.37081611* -11.36060239* R: 1.5e-07* 4.6e-07* 3.2e-05 5.6e-07* 2.1e-05 4.3e-05 1.3e-06* 2.5e-06* 3.4e-07* 1.5e-06* LinDep: 1.0e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43233921* -11.38212242* -11.37941206* -11.37271262 -11.37090127* -11.37086452* -11.37081611* -11.36060239* R: 3.7e-08* 1.1e-07* 8.9e-06* 2.1e-07* 5.6e-06* 1.2e-05 6.6e-07* 8.5e-07* 1.6e-07* 1.0e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43233921* -11.38212242* -11.37941206* -11.37271262* -11.37090127* -11.37086452* -11.37081611* -11.36060239* R: 1.2e-08* 3.5e-08* 2.7e-06* 6.4e-08* 3.0e-06* 6.3e-06* 4.0e-07* 5.1e-07* 1.2e-07* 3.7e-07* LinDep: 1.2e-15* + Diagonalization time: 0.171575 seconds + Compute : 0.009590 seconds (42.88 k allocations: 10.835 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43233921 1.99999988 + 4 -11.38212242 2.00000009 + 5 -11.37941206 0.00001994 + 6 -11.37271262 2.00000035 + 7 -11.37090127 0.01115063 + 8 -11.37086452 2.00010621 + 9 -11.37081611 5.98895524 + 10 -11.36060239 2.00000009 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43213725 -11.38212242 -11.37941123 -11.37265625 -11.37090116 -11.37086421 -11.37081605 -11.36060238 + E(PT2): -11.53111598 -11.45094934 -11.43242215 -11.38212519 -11.37941580 -11.37276323 -11.37090410 -11.37086781 -11.37081898 -11.36060524 + E(BST): -11.53111498 -11.45094785 -11.43233921 -11.38212242 -11.37941206 -11.37271262 -11.37090127 -11.37086452 -11.37081611 -11.36060239 + + + + + =================================================================== + BST Iteration: 80 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.224354 seconds (242.97 k allocations: 116.558 MiB) + Compute : 0.009850 seconds (43.51 k allocations: 11.116 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43233921 1.99999988 + 4 -11.38212242 2.00000009 + 5 -11.37941206 0.00001994 + 6 -11.37271262 2.00000035 + 7 -11.37090127 0.01115063 + 8 -11.37086452 2.00010621 + 9 -11.37081611 5.98895524 + 10 -11.36060239 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.180616 seconds (662.88 k allocations: 1.262 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.196943 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.196943 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 1.012780 seconds 6.02e-01 Gb + Compute : 0.004366 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00028348 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000459 + State 6: E(PT2) corr: -0.00010633 + State 7: E(PT2) corr: -0.00000293 + State 8: E(PT2) corr: -0.00000357 + State 9: E(PT2) corr: -0.00000292 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094934 + 3 -11.43233921 -11.43262269 + 4 -11.38212242 -11.38212520 + 5 -11.37941206 -11.37941665 + 6 -11.37271262 -11.37281896 + 7 -11.37090127 -11.37090420 + 8 -11.37086452 -11.37086809 + 9 -11.37081611 -11.37081903 + 10 -11.36060239 -11.36060525 + ......................................................................................| + Total time spent building PT1: 1.259981 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015738 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.191039 seconds (73.94 k allocations: 92.755 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094785* -11.43253982 -11.38212243* -11.37941289 -11.37276856 -11.37090137* -11.37086481* -11.37081618* -11.36060239* R: 8.0e-07* 1.3e-06* 9.2e-05 1.0e-06* 1.6e-05 6.6e-05 1.8e-06* 3.8e-06* 1.8e-06* 1.2e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111498* -11.45094785* -11.43253989 -11.38212243* -11.37941290 -11.37276864 -11.37090137* -11.37086481* -11.37081618* -11.36060239* R: 1.5e-07* 4.5e-07* 3.2e-05 5.5e-07* 2.2e-05 4.3e-05 1.4e-06* 2.4e-06* 3.2e-07* 1.5e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111498* -11.45094785* -11.43253990* -11.38212243* -11.37941290* -11.37276864 -11.37090137* -11.37086481* -11.37081618* -11.36060239* R: 3.5e-08* 1.1e-07* 8.8e-06* 2.1e-07* 6.3e-06* 1.2e-05 7.2e-07* 8.4e-07* 1.6e-07* 9.8e-07* LinDep: 2.9e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094785* -11.43253990* -11.38212243* -11.37941290* -11.37276864* -11.37090137* -11.37086481* -11.37081618* -11.36060239* R: 1.1e-08* 3.5e-08* 2.8e-06* 6.4e-08* 3.0e-06* 6.3e-06* 4.1e-07* 5.0e-07* 1.2e-07* 3.8e-07* LinDep: 7.8e-16* + Diagonalization time: 0.181426 seconds + Compute : 0.009977 seconds (43.31 k allocations: 10.851 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43253990 1.99999988 + 4 -11.38212243 2.00000009 + 5 -11.37941290 0.00002001 + 6 -11.37276864 2.00000033 + 7 -11.37090137 0.01070386 + 8 -11.37086481 2.00010395 + 9 -11.37081618 5.98939969 + 10 -11.36060239 2.00000009 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43233921 -11.38212242 -11.37941206 -11.37271262 -11.37090127 -11.37086452 -11.37081611 -11.36060239 + E(PT2): -11.53111598 -11.45094934 -11.43262269 -11.38212520 -11.37941665 -11.37281896 -11.37090420 -11.37086809 -11.37081903 -11.36060525 + E(BST): -11.53111498 -11.45094785 -11.43253990 -11.38212243 -11.37941290 -11.37276864 -11.37090137 -11.37086481 -11.37081618 -11.36060239 + + + + + =================================================================== + BST Iteration: 81 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.243583 seconds (242.70 k allocations: 116.549 MiB) + Compute : 0.010947 seconds (43.78 k allocations: 11.127 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094785 2.00000016 + 3 -11.43253990 1.99999988 + 4 -11.38212243 2.00000009 + 5 -11.37941290 0.00002001 + 6 -11.37276864 2.00000033 + 7 -11.37090137 0.01070386 + 8 -11.37086481 2.00010395 + 9 -11.37081618 5.98939969 + 10 -11.36060239 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.191372 seconds (662.25 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.208602 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.208602 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.804612 seconds 6.39e-01 Gb + Compute : 0.004458 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00028199 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000460 + State 6: E(PT2) corr: -0.00010568 + State 7: E(PT2) corr: -0.00000293 + State 8: E(PT2) corr: -0.00000355 + State 9: E(PT2) corr: -0.00000291 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094785 -11.45094934 + 3 -11.43253990 -11.43282189 + 4 -11.38212243 -11.38212520 + 5 -11.37941290 -11.37941749 + 6 -11.37276864 -11.37287432 + 7 -11.37090137 -11.37090430 + 8 -11.37086481 -11.37086836 + 9 -11.37081618 -11.37081909 + 10 -11.36060239 -11.36060526 + ......................................................................................| + Total time spent building PT1: 1.058919 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.017727 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.198538 seconds (73.35 k allocations: 92.760 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094786* -11.43273908 -11.38212244* -11.37941373 -11.37282422 -11.37090147* -11.37086510* -11.37081624* -11.36060240* R: 7.9e-07* 1.2e-06* 8.9e-05 1.0e-06* 1.6e-05 6.4e-05 1.7e-06* 3.6e-06* 1.6e-06* 1.1e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094786* -11.43273915 -11.38212244* -11.37941374 -11.37282429 -11.37090147* -11.37086510* -11.37081624* -11.36060240* R: 1.4e-07* 4.4e-07* 3.1e-05 5.5e-07* 2.2e-05 4.3e-05 1.4e-06* 2.3e-06* 3.1e-07* 1.5e-06* LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094786* -11.43273916* -11.38212244* -11.37941374* -11.37282429 -11.37090147* -11.37086510* -11.37081624* -11.36060240* R: 3.5e-08* 1.1e-07* 8.4e-06* 2.1e-07* 6.2e-06* 1.2e-05 7.0e-07* 8.0e-07* 1.6e-07* 9.8e-07* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111498* -11.45094786* -11.43273916* -11.38212244* -11.37941374* -11.37282429* -11.37090147* -11.37086510* -11.37081624* -11.36060240* R: 1.1e-08* 3.4e-08* 2.7e-06* 6.2e-08* 3.4e-06* 6.1e-06* 4.2e-07* 4.9e-07* 1.1e-07* 3.5e-07* LinDep: 7.5e-15* + Diagonalization time: 0.172810 seconds + Compute : 0.009656 seconds (42.97 k allocations: 10.839 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094786 2.00000016 + 3 -11.43273916 1.99999988 + 4 -11.38212244 2.00000009 + 5 -11.37941374 0.00002008 + 6 -11.37282429 2.00000032 + 7 -11.37090147 0.01028118 + 8 -11.37086510 2.00010173 + 9 -11.37081624 5.98982013 + 10 -11.36060240 2.00000009 + ==================================================================| + E(Reference): -11.53111498 -11.45094785 -11.43253990 -11.38212243 -11.37941290 -11.37276864 -11.37090137 -11.37086481 -11.37081618 -11.36060239 + E(PT2): -11.53111598 -11.45094934 -11.43282189 -11.38212520 -11.37941749 -11.37287432 -11.37090430 -11.37086836 -11.37081909 -11.36060526 + E(BST): -11.53111498 -11.45094786 -11.43273916 -11.38212244 -11.37941374 -11.37282429 -11.37090147 -11.37086510 -11.37081624 -11.36060240 + + + + + =================================================================== + BST Iteration: 82 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229565 seconds (243.29 k allocations: 116.569 MiB) + Compute : 0.010183 seconds (43.56 k allocations: 11.120 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094786 2.00000016 + 3 -11.43273916 1.99999988 + 4 -11.38212244 2.00000009 + 5 -11.37941374 0.00002008 + 6 -11.37282429 2.00000032 + 7 -11.37090147 0.01028118 + 8 -11.37086510 2.00010173 + 9 -11.37081624 5.98982013 + 10 -11.36060240 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.168405 seconds (662.62 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.184592 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.184592 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.872502 seconds 6.39e-01 Gb + Compute : 0.004240 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00028059 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000460 + State 6: E(PT2) corr: -0.00010505 + State 7: E(PT2) corr: -0.00000292 + State 8: E(PT2) corr: -0.00000352 + State 9: E(PT2) corr: -0.00000291 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094786 -11.45094934 + 3 -11.43273916 -11.43301975 + 4 -11.38212244 -11.38212521 + 5 -11.37941374 -11.37941834 + 6 -11.37282429 -11.37292934 + 7 -11.37090147 -11.37090439 + 8 -11.37086510 -11.37086862 + 9 -11.37081624 -11.37081914 + 10 -11.36060240 -11.36060527 + ......................................................................................| + Total time spent building PT1: 1.296525 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.023789 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.186284 seconds (73.12 k allocations: 92.732 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094786* -11.43293712 -11.38212244* -11.37941458 -11.37287952 -11.37090157* -11.37086537* -11.37081629* -11.36060241* R: 7.8e-07* 1.2e-06* 8.9e-05 9.9e-07* 1.6e-05 6.3e-05 1.6e-06* 3.5e-06* 1.5e-06* 1.1e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111498* -11.45094786* -11.43293718 -11.38212244* -11.37941458 -11.37287959 -11.37090157* -11.37086537* -11.37081629* -11.36060241* R: 1.4e-07* 4.4e-07* 3.1e-05 5.4e-07* 2.3e-05 4.2e-05 1.4e-06* 2.3e-06* 3.0e-07* 1.5e-06* LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111498* -11.45094786* -11.43293719* -11.38212244* -11.37941459* -11.37287960 -11.37090157* -11.37086537* -11.37081629* -11.36060241* R: 3.4e-08* 1.1e-07* 8.3e-06* 2.0e-07* 6.6e-06* 1.2e-05 7.3e-07* 7.8e-07* 1.5e-07* 9.7e-07* LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111498* -11.45094786* -11.43293719* -11.38212244* -11.37941459* -11.37287960* -11.37090157* -11.37086537* -11.37081629* -11.36060241* R: 1.0e-08* 3.3e-08* 2.4e-06* 6.0e-08* 3.4e-06* 6.0e-06* 4.2e-07* 4.6e-07* 1.1e-07* 3.6e-07* LinDep: 6.7e-16* + Diagonalization time: 0.173011 seconds + Compute : 0.009597 seconds (42.93 k allocations: 10.838 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094786 2.00000016 + 3 -11.43293719 1.99999988 + 4 -11.38212244 2.00000009 + 5 -11.37941459 0.00002015 + 6 -11.37287960 2.00000030 + 7 -11.37090157 0.00985924 + 8 -11.37086537 2.00009954 + 9 -11.37081629 5.99023988 + 10 -11.36060241 2.00000009 + ==================================================================| + E(Reference): -11.53111498 -11.45094786 -11.43273916 -11.38212244 -11.37941374 -11.37282429 -11.37090147 -11.37086510 -11.37081624 -11.36060240 + E(PT2): -11.53111598 -11.45094934 -11.43301975 -11.38212521 -11.37941834 -11.37292934 -11.37090439 -11.37086862 -11.37081914 -11.36060527 + E(BST): -11.53111498 -11.45094786 -11.43293719 -11.38212244 -11.37941459 -11.37287960 -11.37090157 -11.37086537 -11.37081629 -11.36060241 + + + + + =================================================================== + BST Iteration: 83 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.233967 seconds (243.32 k allocations: 116.571 MiB) + Compute : 0.009853 seconds (43.50 k allocations: 11.118 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094786 2.00000016 + 3 -11.43293719 1.99999988 + 4 -11.38212244 2.00000009 + 5 -11.37941459 0.00002015 + 6 -11.37287960 2.00000030 + 7 -11.37090157 0.00985924 + 8 -11.37086537 2.00009954 + 9 -11.37081629 5.99023988 + 10 -11.36060241 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.174719 seconds (662.73 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.191980 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.191980 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.625749 seconds 6.39e-01 Gb + Compute : 0.004286 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00027908 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000461 + State 6: E(PT2) corr: -0.00010439 + State 7: E(PT2) corr: -0.00000291 + State 8: E(PT2) corr: -0.00000350 + State 9: E(PT2) corr: -0.00000290 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094786 -11.45094934 + 3 -11.43293719 -11.43321627 + 4 -11.38212244 -11.38212521 + 5 -11.37941459 -11.37941920 + 6 -11.37287960 -11.37298399 + 7 -11.37090157 -11.37090449 + 8 -11.37086537 -11.37086887 + 9 -11.37081629 -11.37081920 + 10 -11.36060241 -11.36060527 + ......................................................................................| + Total time spent building PT1: 0.877206 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015563 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.185630 seconds (73.97 k allocations: 92.764 MiB) + Iter: 1 SS: 10 E: -11.53111498* -11.45094786* -11.43313369 -11.38212245* -11.37941543 -11.37293446 -11.37090167* -11.37086563* -11.37081635* -11.36060242* R: 7.8e-07* 1.2e-06* 8.5e-05 9.7e-07* 1.6e-05 6.1e-05 1.6e-06* 3.3e-06* 1.4e-06* 1.1e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111498* -11.45094786* -11.43313375 -11.38212245* -11.37941543 -11.37293452 -11.37090167* -11.37086563* -11.37081635* -11.36060242* R: 1.4e-07* 4.3e-07* 3.0e-05 5.4e-07* 2.3e-05 4.1e-05 1.4e-06* 2.1e-06* 2.9e-07* 1.5e-06* LinDep: 3.1e-15* + Iter: 3 SS: 30 E: -11.53111498* -11.45094786* -11.43313375* -11.38212245* -11.37941544* -11.37293453 -11.37090167* -11.37086563* -11.37081635* -11.36060242* R: 3.5e-08* 1.0e-07* 8.0e-06* 2.0e-07* 6.7e-06* 1.2e-05 7.2e-07* 7.5e-07* 1.5e-07* 9.6e-07* LinDep: 2.7e-15* + Iter: 4 SS: 40 E: -11.53111498* -11.45094786* -11.43313375* -11.38212245* -11.37941544* -11.37293453* -11.37090167* -11.37086563* -11.37081635* -11.36060242* R: 1.1e-08* 3.3e-08* 2.6e-06* 6.1e-08* 3.6e-06* 6.1e-06* 4.3e-07* 4.7e-07* 1.1e-07* 3.5e-07* LinDep: 6.0e-15* + Diagonalization time: 0.339333 seconds + Compute : 0.009726 seconds (43.11 k allocations: 10.844 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094786 2.00000016 + 3 -11.43313375 1.99999989 + 4 -11.38212245 2.00000009 + 5 -11.37941544 0.00002023 + 6 -11.37293453 2.00000029 + 7 -11.37090167 0.00948945 + 8 -11.37086563 2.00009741 + 9 -11.37081635 5.99060751 + 10 -11.36060242 2.00000009 + ==================================================================| + E(Reference): -11.53111498 -11.45094786 -11.43293719 -11.38212244 -11.37941459 -11.37287960 -11.37090157 -11.37086537 -11.37081629 -11.36060241 + E(PT2): -11.53111598 -11.45094934 -11.43321627 -11.38212521 -11.37941920 -11.37298399 -11.37090449 -11.37086887 -11.37081920 -11.36060527 + E(BST): -11.53111498 -11.45094786 -11.43313375 -11.38212245 -11.37941544 -11.37293453 -11.37090167 -11.37086563 -11.37081635 -11.36060242 + + + + + =================================================================== + BST Iteration: 84 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228446 seconds (242.45 k allocations: 116.537 MiB) + Compute : 0.010362 seconds (43.25 k allocations: 9.966 MiB) + Root Energy S2 + 1 -11.53111498 0.00000142 + 2 -11.45094786 2.00000016 + 3 -11.43313375 1.99999989 + 4 -11.38212245 2.00000009 + 5 -11.37941544 0.00002023 + 6 -11.37293453 2.00000029 + 7 -11.37090167 0.00948945 + 8 -11.37086563 2.00009741 + 9 -11.37081635 5.99060751 + 10 -11.36060242 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.192700 seconds (662.68 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.212145 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.212145 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.633119 seconds 6.39e-01 Gb + Compute : 0.004474 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00027769 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000462 + State 6: E(PT2) corr: -0.00010377 + State 7: E(PT2) corr: -0.00000291 + State 8: E(PT2) corr: -0.00000348 + State 9: E(PT2) corr: -0.00000290 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111498 -11.53111598 + 2 -11.45094786 -11.45094934 + 3 -11.43313375 -11.43341144 + 4 -11.38212245 -11.38212522 + 5 -11.37941544 -11.37942006 + 6 -11.37293453 -11.37303830 + 7 -11.37090167 -11.37090458 + 8 -11.37086563 -11.37086911 + 9 -11.37081635 -11.37081925 + 10 -11.36060242 -11.36060528 + ......................................................................................| + Total time spent building PT1: 0.882725 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015263 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.199447 seconds (72.95 k allocations: 92.723 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43332906 -11.38212245* -11.37941629 -11.37298905 -11.37090176* -11.37086588* -11.37081641* -11.36060243* R: 7.6e-07* 1.2e-06* 8.5e-05 9.5e-07* 1.6e-05 6.1e-05 1.6e-06* 3.2e-06* 1.4e-06* 1.1e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43332912 -11.38212245* -11.37941629 -11.37298911 -11.37090176* -11.37086588* -11.37081641* -11.36060243* R: 1.4e-07* 4.2e-07* 3.0e-05 5.3e-07* 2.3e-05 4.3e-05 1.5e-06* 2.2e-06* 2.9e-07* 1.5e-06* LinDep: 1.2e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43332912* -11.38212245* -11.37941629* -11.37298912 -11.37090176* -11.37086588* -11.37081641* -11.36060243* R: 3.3e-08* 1.0e-07* 8.2e-06* 2.0e-07* 6.9e-06* 1.2e-05 7.4e-07* 7.7e-07* 1.5e-07* 9.9e-07* LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43332912* -11.38212245* -11.37941629* -11.37298912* -11.37090176* -11.37086588* -11.37081641* -11.36060243* R: 1.0e-08* 3.2e-08* 2.4e-06* 6.0e-08* 3.7e-06* 5.9e-06* 4.4e-07* 4.3e-07* 1.0e-07* 3.6e-07* LinDep: 2.0e-15* + Diagonalization time: 0.185928 seconds + Compute : 0.011194 seconds (42.96 k allocations: 10.838 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000016 + 3 -11.43332912 1.99999989 + 4 -11.38212245 2.00000009 + 5 -11.37941629 0.00002030 + 6 -11.37298912 2.00000028 + 7 -11.37090176 0.00911088 + 8 -11.37086588 2.00009529 + 9 -11.37081641 5.99098402 + 10 -11.36060243 2.00000009 + ==================================================================| + E(Reference): -11.53111498 -11.45094786 -11.43313375 -11.38212245 -11.37941544 -11.37293453 -11.37090167 -11.37086563 -11.37081635 -11.36060242 + E(PT2): -11.53111598 -11.45094934 -11.43341144 -11.38212522 -11.37942006 -11.37303830 -11.37090458 -11.37086911 -11.37081925 -11.36060528 + E(BST): -11.53111499 -11.45094786 -11.43332912 -11.38212245 -11.37941629 -11.37298912 -11.37090176 -11.37086588 -11.37081641 -11.36060243 + + + + + =================================================================== + BST Iteration: 85 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.655201 seconds (243.39 k allocations: 116.571 MiB, 63.63% gc time) + Compute : 0.009904 seconds (43.59 k allocations: 11.121 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000016 + 3 -11.43332912 1.99999989 + 4 -11.38212245 2.00000009 + 5 -11.37941629 0.00002030 + 6 -11.37298912 2.00000028 + 7 -11.37090176 0.00911088 + 8 -11.37086588 2.00009529 + 9 -11.37081641 5.99098402 + 10 -11.36060243 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.178016 seconds (662.32 k allocations: 1.262 GiB, 0.54% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.196777 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.196777 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.625179 seconds 6.39e-01 Gb + Compute : 0.004281 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00027616 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000463 + State 6: E(PT2) corr: -0.00010312 + State 7: E(PT2) corr: -0.00000291 + State 8: E(PT2) corr: -0.00000347 + State 9: E(PT2) corr: -0.00000289 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43332912 -11.43360528 + 4 -11.38212245 -11.38212523 + 5 -11.37941629 -11.37942092 + 6 -11.37298912 -11.37309224 + 7 -11.37090176 -11.37090467 + 8 -11.37086588 -11.37086935 + 9 -11.37081641 -11.37081930 + 10 -11.36060243 -11.36060529 + ......................................................................................| + Total time spent building PT1: 0.878727 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.019336 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.191452 seconds (73.33 k allocations: 92.775 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43352293 -11.38212246* -11.37941714 -11.37304328 -11.37090186* -11.37086613* -11.37081646* -11.36060243* R: 7.6e-07* 1.2e-06* 8.1e-05 9.3e-07* 1.6e-05 5.8e-05 1.6e-06* 3.1e-06* 1.4e-06* 1.1e-06* LinDep: 2.2e-15* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43352299 -11.38212246* -11.37941715 -11.37304333 -11.37090186* -11.37086613* -11.37081646* -11.36060243* R: 1.4e-07* 4.2e-07* 2.9e-05 5.3e-07* 2.3e-05 4.0e-05 1.5e-06* 2.1e-06* 3.9e-07* 1.5e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43352299* -11.38212246* -11.37941715* -11.37304334 -11.37090186* -11.37086613* -11.37081646* -11.36060243* R: 3.4e-08* 1.0e-07* 8.0e-06* 2.0e-07* 7.2e-06* 1.2e-05 7.8e-07* 8.4e-07* 2.5e-07* 9.8e-07* LinDep: 7.8e-16* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43352299* -11.38212246* -11.37941715* -11.37304334* -11.37090186* -11.37086613* -11.37081646* -11.36060243* R: 1.1e-08* 3.2e-08* 2.7e-06* 6.3e-08* 3.7e-06* 6.1e-06* 4.6e-07* 4.8e-07* 1.5e-07* 3.6e-07* LinDep: 2.9e-15* + Diagonalization time: 0.174677 seconds + Compute : 0.009675 seconds (42.98 k allocations: 10.839 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43352299 1.99999989 + 4 -11.38212246 2.00000009 + 5 -11.37941715 0.00002037 + 6 -11.37304334 2.00000027 + 7 -11.37090186 0.00874227 + 8 -11.37086613 2.00009325 + 9 -11.37081646 5.99135051 + 10 -11.36060243 2.00000009 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43332912 -11.38212245 -11.37941629 -11.37298912 -11.37090176 -11.37086588 -11.37081641 -11.36060243 + E(PT2): -11.53111598 -11.45094935 -11.43360528 -11.38212523 -11.37942092 -11.37309224 -11.37090467 -11.37086935 -11.37081930 -11.36060529 + E(BST): -11.53111499 -11.45094786 -11.43352299 -11.38212246 -11.37941715 -11.37304334 -11.37090186 -11.37086613 -11.37081646 -11.36060243 + + + + + =================================================================== + BST Iteration: 86 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229628 seconds (327.69 k allocations: 119.976 MiB) + Compute : 0.009740 seconds (43.44 k allocations: 11.114 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43352299 1.99999989 + 4 -11.38212246 2.00000009 + 5 -11.37941715 0.00002037 + 6 -11.37304334 2.00000027 + 7 -11.37090186 0.00874227 + 8 -11.37086613 2.00009325 + 9 -11.37081646 5.99135051 + 10 -11.36060243 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.324694 seconds (662.18 k allocations: 1.262 GiB, 11.69% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.344861 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.344861 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.631040 seconds 6.39e-01 Gb + Compute : 0.004421 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00027477 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000464 + State 6: E(PT2) corr: -0.00010251 + State 7: E(PT2) corr: -0.00000290 + State 8: E(PT2) corr: -0.00000345 + State 9: E(PT2) corr: -0.00000289 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43352299 -11.43379777 + 4 -11.38212246 -11.38212523 + 5 -11.37941715 -11.37942179 + 6 -11.37304334 -11.37314584 + 7 -11.37090186 -11.37090476 + 8 -11.37086613 -11.37086958 + 9 -11.37081646 -11.37081935 + 10 -11.36060243 -11.36060530 + ......................................................................................| + Total time spent building PT1: 0.882763 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015143 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.185906 seconds (74.14 k allocations: 92.765 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43371563 -11.38212247* -11.37941801 -11.37309716 -11.37090195* -11.37086637* -11.37081652* -11.36060244* R: 7.4e-07* 1.1e-06* 8.1e-05 9.1e-07* 1.7e-05 5.8e-05 1.5e-06* 3.0e-06* 1.3e-06* 1.1e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43371568 -11.38212247* -11.37941801 -11.37309721 -11.37090195* -11.37086637* -11.37081652* -11.36060244* R: 1.3e-07* 4.2e-07* 3.0e-05 5.2e-07* 2.4e-05 4.4e-05 1.5e-06* 2.2e-06* 3.1e-07* 1.5e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43371569* -11.38212247* -11.37941801* -11.37309722 -11.37090195* -11.37086637* -11.37081652* -11.36060244* R: 3.3e-08* 1.0e-07* 8.4e-06* 2.1e-07* 7.3e-06* 1.3e-05 8.1e-07* 8.4e-07* 1.9e-07* 1.0e-06* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43371569* -11.38212247* -11.37941801* -11.37309722* -11.37090195* -11.37086637* -11.37081652* -11.36060244* R: 1.0e-08* 3.1e-08* 2.4e-06* 6.5e-08* 3.8e-06* 5.9e-06* 4.4e-07* 4.3e-07* 1.2e-07* 3.8e-07* LinDep: 1.0e-15* + Diagonalization time: 0.174603 seconds + Compute : 0.009661 seconds (42.07 k allocations: 8.744 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43371569 1.99999989 + 4 -11.38212247 2.00000009 + 5 -11.37941801 0.00002045 + 6 -11.37309722 2.00000026 + 7 -11.37090195 0.00840570 + 8 -11.37086637 2.00009126 + 9 -11.37081652 5.99168505 + 10 -11.36060244 2.00000009 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43352299 -11.38212246 -11.37941715 -11.37304334 -11.37090186 -11.37086613 -11.37081646 -11.36060243 + E(PT2): -11.53111598 -11.45094935 -11.43379777 -11.38212523 -11.37942179 -11.37314584 -11.37090476 -11.37086958 -11.37081935 -11.36060530 + E(BST): -11.53111499 -11.45094786 -11.43371569 -11.38212247 -11.37941801 -11.37309722 -11.37090195 -11.37086637 -11.37081652 -11.36060244 + + + + + =================================================================== + BST Iteration: 87 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.232390 seconds (242.88 k allocations: 116.557 MiB) + Compute : 0.010007 seconds (43.39 k allocations: 11.113 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43371569 1.99999989 + 4 -11.38212247 2.00000009 + 5 -11.37941801 0.00002045 + 6 -11.37309722 2.00000026 + 7 -11.37090195 0.00840570 + 8 -11.37086637 2.00009126 + 9 -11.37081652 5.99168505 + 10 -11.36060244 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.576853 seconds (662.01 k allocations: 1.262 GiB, 25.36% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.593437 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.593437 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.617715 seconds 6.02e-01 Gb + Compute : 0.004271 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00027323 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000465 + State 6: E(PT2) corr: -0.00010185 + State 7: E(PT2) corr: -0.00000289 + State 8: E(PT2) corr: -0.00000343 + State 9: E(PT2) corr: -0.00000288 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43371569 -11.43398892 + 4 -11.38212247 -11.38212524 + 5 -11.37941801 -11.37942266 + 6 -11.37309722 -11.37319907 + 7 -11.37090195 -11.37090485 + 8 -11.37086637 -11.37086980 + 9 -11.37081652 -11.37081940 + 10 -11.36060244 -11.36060530 + ......................................................................................| + Total time spent building PT1: 0.873138 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016118 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.190928 seconds (72.88 k allocations: 92.722 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43390681 -11.38212247* -11.37941888 -11.37315067 -11.37090204* -11.37086659* -11.37081657* -11.36060245* R: 7.5e-07* 1.1e-06* 7.7e-05 9.0e-07* 1.7e-05 5.5e-05 1.5e-06* 2.8e-06* 1.3e-06* 1.1e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43390686 -11.38212247* -11.37941888 -11.37315072 -11.37090204* -11.37086659* -11.37081657* -11.36060245* R: 1.3e-07* 4.1e-07* 2.9e-05 5.2e-07* 2.4e-05 3.9e-05 1.5e-06* 1.9e-06* 2.9e-07* 1.5e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43390687* -11.38212247* -11.37941888* -11.37315073 -11.37090204* -11.37086659* -11.37081657* -11.36060245* R: 3.3e-08* 1.0e-07* 7.9e-06* 2.0e-07* 7.4e-06* 1.1e-05 7.7e-07* 6.8e-07* 1.6e-07* 9.9e-07* LinDep: 4.4e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43390687* -11.38212247* -11.37941888* -11.37315073* -11.37090204* -11.37086659* -11.37081657* -11.36060245* R: 1.1e-08* 3.1e-08* 2.5e-06* 5.9e-08* 4.0e-06* 5.8e-06* 4.4e-07* 4.2e-07* 1.1e-07* 3.5e-07* LinDep: 2.6e-15* + Diagonalization time: 0.176853 seconds + Compute : 0.009513 seconds (42.96 k allocations: 10.839 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43390687 1.99999989 + 4 -11.38212247 2.00000009 + 5 -11.37941888 0.00002053 + 6 -11.37315073 2.00000025 + 7 -11.37090204 0.00806440 + 8 -11.37086659 2.00008929 + 9 -11.37081657 5.99202440 + 10 -11.36060245 2.00000009 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43371569 -11.38212247 -11.37941801 -11.37309722 -11.37090195 -11.37086637 -11.37081652 -11.36060244 + E(PT2): -11.53111598 -11.45094935 -11.43398892 -11.38212524 -11.37942266 -11.37319907 -11.37090485 -11.37086980 -11.37081940 -11.36060530 + E(BST): -11.53111499 -11.45094786 -11.43390687 -11.38212247 -11.37941888 -11.37315073 -11.37090204 -11.37086659 -11.37081657 -11.36060245 + + + + + =================================================================== + BST Iteration: 88 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.221796 seconds (238.20 k allocations: 60.810 MiB) + Compute : 0.009875 seconds (43.39 k allocations: 11.111 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43390687 1.99999989 + 4 -11.38212247 2.00000009 + 5 -11.37941888 0.00002053 + 6 -11.37315073 2.00000025 + 7 -11.37090204 0.00806440 + 8 -11.37086659 2.00008929 + 9 -11.37081657 5.99202440 + 10 -11.36060245 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.331112 seconds (662.31 k allocations: 1.262 GiB, 11.48% gc time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.353304 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.353304 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.626786 seconds 6.39e-01 Gb + Compute : 0.004405 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000100 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00027185 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000466 + State 6: E(PT2) corr: -0.00010125 + State 7: E(PT2) corr: -0.00000289 + State 8: E(PT2) corr: -0.00000341 + State 9: E(PT2) corr: -0.00000288 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43390687 -11.43417871 + 4 -11.38212247 -11.38212524 + 5 -11.37941888 -11.37942354 + 6 -11.37315073 -11.37325198 + 7 -11.37090204 -11.37090493 + 8 -11.37086659 -11.37087001 + 9 -11.37081657 -11.37081945 + 10 -11.36060245 -11.36060531 + ......................................................................................| + Total time spent building PT1: 0.874955 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.021213 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.183694 seconds (73.21 k allocations: 91.583 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43409683 -11.38212248* -11.37941975 -11.37320385 -11.37090213* -11.37086681* -11.37081662* -11.36060246* R: 7.3e-07* 1.1e-06* 7.8e-05 8.8e-07* 1.7e-05 5.6e-05 1.5e-06* 2.8e-06* 1.2e-06* 1.1e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43409688 -11.38212248* -11.37941975 -11.37320390 -11.37090213* -11.37086681* -11.37081662* -11.36060246* R: 1.3e-07* 4.1e-07* 3.0e-05 5.1e-07* 2.4e-05 4.2e-05 1.5e-06* 2.0e-06* 2.7e-07* 1.5e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43409688* -11.38212248* -11.37941976* -11.37320391 -11.37090213* -11.37086681* -11.37081662* -11.36060246* R: 3.2e-08* 9.8e-08* 8.2e-06* 2.0e-07* 7.3e-06* 1.2e-05 7.6e-07* 7.3e-07* 1.4e-07* 1.0e-06* LinDep: 5.1e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43409688* -11.38212248* -11.37941976* -11.37320391* -11.37090213* -11.37086681* -11.37081662* -11.36060246* R: 9.9e-09* 3.1e-08* 2.5e-06* 6.3e-08* 4.0e-06* 5.6e-06* 4.5e-07* 4.0e-07* 1.0e-07* 3.9e-07* LinDep: 8.7e-15* + Diagonalization time: 0.175138 seconds + Compute : 0.009911 seconds (42.89 k allocations: 10.835 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43409688 1.99999989 + 4 -11.38212248 2.00000009 + 5 -11.37941976 0.00002060 + 6 -11.37320391 2.00000024 + 7 -11.37090213 0.00775255 + 8 -11.37086681 2.00008739 + 9 -11.37081662 5.99233432 + 10 -11.36060246 2.00000009 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43390687 -11.38212247 -11.37941888 -11.37315073 -11.37090204 -11.37086659 -11.37081657 -11.36060245 + E(PT2): -11.53111598 -11.45094935 -11.43417871 -11.38212524 -11.37942354 -11.37325198 -11.37090493 -11.37087001 -11.37081945 -11.36060531 + E(BST): -11.53111499 -11.45094786 -11.43409688 -11.38212248 -11.37941976 -11.37320391 -11.37090213 -11.37086681 -11.37081662 -11.36060246 + + + + + =================================================================== + BST Iteration: 89 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229461 seconds (242.12 k allocations: 116.523 MiB) + Compute : 0.010077 seconds (43.55 k allocations: 11.119 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43409688 1.99999989 + 4 -11.38212248 2.00000009 + 5 -11.37941976 0.00002060 + 6 -11.37320391 2.00000024 + 7 -11.37090213 0.00775255 + 8 -11.37086681 2.00008739 + 9 -11.37081662 5.99233432 + 10 -11.36060246 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.550395 seconds (662.31 k allocations: 1.262 GiB, 24.67% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.566596 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.566596 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.619483 seconds 6.39e-01 Gb + Compute : 0.004265 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00027030 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000467 + State 6: E(PT2) corr: -0.00010060 + State 7: E(PT2) corr: -0.00000288 + State 8: E(PT2) corr: -0.00000340 + State 9: E(PT2) corr: -0.00000287 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43409688 -11.43436718 + 4 -11.38212248 -11.38212525 + 5 -11.37941976 -11.37942442 + 6 -11.37320391 -11.37330451 + 7 -11.37090213 -11.37090502 + 8 -11.37086681 -11.37087021 + 9 -11.37081662 -11.37081949 + 10 -11.36060246 -11.36060532 + ......................................................................................| + Total time spent building PT1: 0.868414 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015156 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.182913 seconds (72.72 k allocations: 92.733 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43428533 -11.38212248* -11.37942063 -11.37325667 -11.37090222* -11.37086702* -11.37081667* -11.36060246* R: 7.3e-07* 1.1e-06* 7.3e-05 8.7e-07* 1.7e-05 5.3e-05 1.5e-06* 2.6e-06* 1.2e-06* 1.1e-06* LinDep: 5.6e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43428537 -11.38212248* -11.37942063 -11.37325671 -11.37090222* -11.37086702* -11.37081667* -11.36060246* R: 1.3e-07* 4.1e-07* 2.8e-05 5.1e-07* 2.4e-05 4.0e-05 1.5e-06* 1.9e-06* 2.7e-07* 1.5e-06* LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43428537* -11.38212248* -11.37942063* -11.37325672 -11.37090222* -11.37086702* -11.37081667* -11.36060246* R: 3.2e-08* 9.7e-08* 7.6e-06* 1.9e-07* 7.5e-06* 1.1e-05 7.6e-07* 6.5e-07* 1.4e-07* 1.0e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43428537* -11.38212248* -11.37942063* -11.37325672* -11.37090222* -11.37086702* -11.37081667* -11.36060246* R: 1.0e-08* 3.0e-08* 2.4e-06* 5.7e-08* 4.1e-06* 5.6e-06* 4.6e-07* 3.9e-07* 9.5e-08* 3.4e-07* LinDep: 2.6e-15* + Diagonalization time: 0.179810 seconds + Compute : 0.010267 seconds (42.87 k allocations: 10.835 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43428537 1.99999989 + 4 -11.38212248 2.00000009 + 5 -11.37942063 0.00002068 + 6 -11.37325672 2.00000024 + 7 -11.37090222 0.00747121 + 8 -11.37086702 2.00008551 + 9 -11.37081667 5.99261379 + 10 -11.36060246 2.00000009 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43409688 -11.38212248 -11.37941976 -11.37320391 -11.37090213 -11.37086681 -11.37081662 -11.36060246 + E(PT2): -11.53111598 -11.45094935 -11.43436718 -11.38212525 -11.37942442 -11.37330451 -11.37090502 -11.37087021 -11.37081949 -11.36060532 + E(BST): -11.53111499 -11.45094786 -11.43428537 -11.38212248 -11.37942063 -11.37325672 -11.37090222 -11.37086702 -11.37081667 -11.36060246 + + + + + =================================================================== + BST Iteration: 90 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223613 seconds (241.94 k allocations: 116.515 MiB) + Compute : 0.009775 seconds (43.54 k allocations: 11.118 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43428537 1.99999989 + 4 -11.38212248 2.00000009 + 5 -11.37942063 0.00002068 + 6 -11.37325672 2.00000024 + 7 -11.37090222 0.00747121 + 8 -11.37086702 2.00008551 + 9 -11.37081667 5.99261379 + 10 -11.36060246 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.316990 seconds (662.14 k allocations: 1.262 GiB, 11.43% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.333251 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.333251 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.616794 seconds 6.39e-01 Gb + Compute : 0.004179 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00026891 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000468 + State 6: E(PT2) corr: -0.00010000 + State 7: E(PT2) corr: -0.00000288 + State 8: E(PT2) corr: -0.00000338 + State 9: E(PT2) corr: -0.00000287 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43428537 -11.43455428 + 4 -11.38212248 -11.38212525 + 5 -11.37942063 -11.37942531 + 6 -11.37325672 -11.37335672 + 7 -11.37090222 -11.37090510 + 8 -11.37086702 -11.37087040 + 9 -11.37081667 -11.37081954 + 10 -11.36060246 -11.36060533 + ......................................................................................| + Total time spent building PT1: 0.865304 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.017439 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.187452 seconds (72.36 k allocations: 92.686 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43447266 -11.38212249* -11.37942151 -11.37330915 -11.37090230* -11.37086722* -11.37081672* -11.36060247* R: 7.2e-07* 1.1e-06* 7.4e-05 8.5e-07* 1.7e-05 5.4e-05 1.5e-06* 2.6e-06* 1.2e-06* 1.0e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43447270 -11.38212249* -11.37942151 -11.37330919 -11.37090230* -11.37086722* -11.37081672* -11.36060247* R: 1.3e-07* 4.1e-07* 2.9e-05 5.0e-07* 2.5e-05 4.1e-05 1.5e-06* 1.9e-06* 2.6e-07* 1.5e-06* LinDep: 1.7e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43447271* -11.38212249* -11.37942152* -11.37330920 -11.37090230* -11.37086722* -11.37081672* -11.36060247* R: 3.1e-08* 9.6e-08* 8.1e-06* 2.0e-07* 7.3e-06* 1.2e-05 7.5e-07* 6.9e-07* 1.3e-07* 1.0e-06* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43447271* -11.38212249* -11.37942152* -11.37330920* -11.37090230* -11.37086722* -11.37081672* -11.36060247* R: 9.8e-09* 3.0e-08* 2.4e-06* 6.0e-08* 4.1e-06* 5.5e-06* 4.7e-07* 3.8e-07* 9.2e-08* 3.8e-07* LinDep: 3.1e-15* + Diagonalization time: 0.171644 seconds + Compute : 0.009509 seconds (42.70 k allocations: 9.686 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43447271 1.99999990 + 4 -11.38212249 2.00000009 + 5 -11.37942152 0.00002076 + 6 -11.37330920 2.00000023 + 7 -11.37090230 0.00717112 + 8 -11.37086722 2.00008369 + 9 -11.37081672 5.99291204 + 10 -11.36060247 2.00000009 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43428537 -11.38212248 -11.37942063 -11.37325672 -11.37090222 -11.37086702 -11.37081667 -11.36060246 + E(PT2): -11.53111598 -11.45094935 -11.43455428 -11.38212525 -11.37942531 -11.37335672 -11.37090510 -11.37087040 -11.37081954 -11.36060533 + E(BST): -11.53111499 -11.45094786 -11.43447271 -11.38212249 -11.37942152 -11.37330920 -11.37090230 -11.37086722 -11.37081672 -11.36060247 + + + + + =================================================================== + BST Iteration: 91 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.234765 seconds (241.83 k allocations: 116.510 MiB) + Compute : 0.009858 seconds (43.45 k allocations: 11.115 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43447271 1.99999990 + 4 -11.38212249 2.00000009 + 5 -11.37942152 0.00002076 + 6 -11.37330920 2.00000023 + 7 -11.37090230 0.00717112 + 8 -11.37086722 2.00008369 + 9 -11.37081672 5.99291204 + 10 -11.36060247 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.547178 seconds (662.31 k allocations: 1.262 GiB, 24.49% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.573447 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.573447 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.619144 seconds 6.39e-01 Gb + Compute : 0.004217 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00026735 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000469 + State 6: E(PT2) corr: -0.00009937 + State 7: E(PT2) corr: -0.00000287 + State 8: E(PT2) corr: -0.00000337 + State 9: E(PT2) corr: -0.00000286 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43447271 -11.43474005 + 4 -11.38212249 -11.38212526 + 5 -11.37942152 -11.37942620 + 6 -11.37330920 -11.37340857 + 7 -11.37090230 -11.37090518 + 8 -11.37086722 -11.37087059 + 9 -11.37081672 -11.37081958 + 10 -11.36060247 -11.36060533 + ......................................................................................| + Total time spent building PT1: 0.870502 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016675 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.185721 seconds (73.18 k allocations: 92.728 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43465847 -11.38212250* -11.37942240 -11.37336127 -11.37090238* -11.37086742* -11.37081677* -11.36060248* R: 7.1e-07* 1.1e-06* 7.0e-05 8.5e-07* 1.7e-05 5.1e-05 1.5e-06* 2.4e-06* 1.2e-06* 1.0e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43465851 -11.38212250* -11.37942240 -11.37336131 -11.37090238* -11.37086742* -11.37081677* -11.36060248* R: 1.3e-07* 4.0e-07* 2.8e-05 5.0e-07* 2.5e-05 3.9e-05 1.5e-06* 1.8e-06* 2.6e-07* 1.5e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43465851* -11.38212250* -11.37942240* -11.37336131 -11.37090238* -11.37086742* -11.37081677* -11.36060248* R: 3.2e-08* 9.5e-08* 7.4e-06* 1.9e-07* 7.6e-06* 1.1e-05 7.7e-07* 6.2e-07* 1.3e-07* 1.0e-06* LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43465851* -11.38212250* -11.37942240* -11.37336131* -11.37090238* -11.37086742* -11.37081677* -11.36060248* R: 1.0e-08* 3.0e-08* 2.3e-06* 5.8e-08* 4.2e-06* 5.4e-06* 4.6e-07* 3.7e-07* 9.0e-08* 3.5e-07* LinDep: 2.4e-15* + Diagonalization time: 0.174823 seconds + Compute : 0.009454 seconds (42.87 k allocations: 10.835 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43465851 1.99999990 + 4 -11.38212250 2.00000009 + 5 -11.37942240 0.00002084 + 6 -11.37336131 2.00000022 + 7 -11.37090238 0.00689751 + 8 -11.37086742 2.00008190 + 9 -11.37081677 5.99318386 + 10 -11.36060248 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43447271 -11.38212249 -11.37942152 -11.37330920 -11.37090230 -11.37086722 -11.37081672 -11.36060247 + E(PT2): -11.53111598 -11.45094935 -11.43474005 -11.38212526 -11.37942620 -11.37340857 -11.37090518 -11.37087059 -11.37081958 -11.36060533 + E(BST): -11.53111499 -11.45094786 -11.43465851 -11.38212250 -11.37942240 -11.37336131 -11.37090238 -11.37086742 -11.37081677 -11.36060248 + + + + + =================================================================== + BST Iteration: 92 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228185 seconds (242.37 k allocations: 116.531 MiB) + Compute : 0.009787 seconds (43.46 k allocations: 11.115 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43465851 1.99999990 + 4 -11.38212250 2.00000009 + 5 -11.37942240 0.00002084 + 6 -11.37336131 2.00000022 + 7 -11.37090238 0.00689751 + 8 -11.37086742 2.00008190 + 9 -11.37081677 5.99318386 + 10 -11.36060248 2.00000008 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.154359 seconds (660.46 k allocations: 1.223 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.177730 seconds 1.33e+00 Gb + Total time spent building FOIS: 1.177730 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.789800 seconds 6.39e-01 Gb + Compute : 0.004493 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00026595 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000470 + State 6: E(PT2) corr: -0.00009877 + State 7: E(PT2) corr: -0.00000287 + State 8: E(PT2) corr: -0.00000336 + State 9: E(PT2) corr: -0.00000286 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43465851 -11.43492446 + 4 -11.38212250 -11.38212527 + 5 -11.37942240 -11.37942710 + 6 -11.37336131 -11.37346009 + 7 -11.37090238 -11.37090525 + 8 -11.37086742 -11.37087078 + 9 -11.37081677 -11.37081962 + 10 -11.36060248 -11.36060534 + ......................................................................................| + Total time spent building PT1: 1.046739 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015957 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.187251 seconds (73.12 k allocations: 92.717 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43484311 -11.38212250* -11.37942329 -11.37341305 -11.37090246* -11.37086761* -11.37081681* -11.36060249* R: 7.0e-07* 1.1e-06* 7.1e-05 8.3e-07* 1.7e-05 5.2e-05 1.5e-06* 2.4e-06* 1.2e-06* 1.0e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43484315 -11.38212250* -11.37942329 -11.37341310 -11.37090246* -11.37086761* -11.37081681* -11.36060249* R: 1.3e-07* 4.0e-07* 2.8e-05 4.9e-07* 2.5e-05 4.0e-05 1.5e-06* 1.8e-06* 2.6e-07* 1.4e-06* LinDep: 2.7e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43484315* -11.38212250* -11.37942329* -11.37341311 -11.37090246* -11.37086761* -11.37081681* -11.36060249* R: 3.1e-08* 9.4e-08* 7.7e-06* 1.9e-07* 7.4e-06* 1.1e-05 7.5e-07* 6.5e-07* 1.3e-07* 1.0e-06* LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43484315* -11.38212250* -11.37942329* -11.37341311* -11.37090246* -11.37086761* -11.37081681* -11.36060249* R: 9.7e-09* 2.9e-08* 2.2e-06* 5.9e-08* 4.2e-06* 5.2e-06* 4.7e-07* 3.5e-07* 8.8e-08* 3.7e-07* LinDep: 6.2e-15* + Diagonalization time: 0.170616 seconds + Compute : 0.009953 seconds (43.12 k allocations: 10.843 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43484315 1.99999990 + 4 -11.38212250 2.00000009 + 5 -11.37942329 0.00002092 + 6 -11.37341311 2.00000022 + 7 -11.37090246 0.00664796 + 8 -11.37086761 2.00008015 + 9 -11.37081681 5.99343166 + 10 -11.36060249 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43465851 -11.38212250 -11.37942240 -11.37336131 -11.37090238 -11.37086742 -11.37081677 -11.36060248 + E(PT2): -11.53111598 -11.45094935 -11.43492446 -11.38212527 -11.37942710 -11.37346009 -11.37090525 -11.37087078 -11.37081962 -11.36060534 + E(BST): -11.53111499 -11.45094786 -11.43484315 -11.38212250 -11.37942329 -11.37341311 -11.37090246 -11.37086761 -11.37081681 -11.36060249 + + + + + =================================================================== + BST Iteration: 93 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.230870 seconds (242.97 k allocations: 116.557 MiB) + Compute : 0.010222 seconds (43.34 k allocations: 11.111 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43484315 1.99999990 + 4 -11.38212250 2.00000009 + 5 -11.37942329 0.00002092 + 6 -11.37341311 2.00000022 + 7 -11.37090246 0.00664796 + 8 -11.37086761 2.00008015 + 9 -11.37081681 5.99343166 + 10 -11.36060249 2.00000008 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.174464 seconds (662.35 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.190591 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.190591 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 1.017298 seconds 6.39e-01 Gb + Compute : 0.004448 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00026439 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000471 + State 6: E(PT2) corr: -0.00009814 + State 7: E(PT2) corr: -0.00000287 + State 8: E(PT2) corr: -0.00000335 + State 9: E(PT2) corr: -0.00000285 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43484315 -11.43510754 + 4 -11.38212250 -11.38212527 + 5 -11.37942329 -11.37942800 + 6 -11.37341311 -11.37351125 + 7 -11.37090246 -11.37090533 + 8 -11.37086761 -11.37087096 + 9 -11.37081681 -11.37081967 + 10 -11.36060249 -11.36060535 + ......................................................................................| + Total time spent building PT1: 1.271928 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016856 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.182788 seconds (72.72 k allocations: 92.735 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43502623 -11.38212251* -11.37942418 -11.37346449 -11.37090254* -11.37086780* -11.37081686* -11.36060249* R: 7.0e-07* 1.1e-06* 6.7e-05 8.3e-07* 1.7e-05 4.9e-05 1.5e-06* 2.3e-06* 1.2e-06* 1.0e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43502627 -11.38212251* -11.37942419 -11.37346453 -11.37090254* -11.37086780* -11.37081686* -11.36060249* R: 1.3e-07* 3.9e-07* 2.7e-05 4.9e-07* 2.5e-05 3.8e-05 1.5e-06* 1.7e-06* 2.6e-07* 1.4e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43502627* -11.38212251* -11.37942419* -11.37346453 -11.37090254* -11.37086780* -11.37081686* -11.36060249* R: 3.1e-08* 9.3e-08* 7.2e-06* 1.9e-07* 7.8e-06* 1.1e-05 7.8e-07* 5.9e-07* 1.2e-07* 1.0e-06* LinDep: 4.4e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43502627* -11.38212251* -11.37942419* -11.37346453* -11.37090254* -11.37086780* -11.37081686* -11.36060249* R: 1.0e-08* 2.9e-08* 2.3e-06* 5.7e-08* 4.2e-06* 5.3e-06* 4.7e-07* 3.6e-07* 8.7e-08* 3.5e-07* LinDep: 2.2e-15* + Diagonalization time: 0.171883 seconds + Compute : 0.009576 seconds (43.22 k allocations: 10.848 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43502627 1.99999990 + 4 -11.38212251 2.00000009 + 5 -11.37942419 0.00002100 + 6 -11.37346453 2.00000021 + 7 -11.37090254 0.00638682 + 8 -11.37086780 2.00007844 + 9 -11.37081686 5.99369108 + 10 -11.36060249 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43484315 -11.38212250 -11.37942329 -11.37341311 -11.37090246 -11.37086761 -11.37081681 -11.36060249 + E(PT2): -11.53111598 -11.45094935 -11.43510754 -11.38212527 -11.37942800 -11.37351125 -11.37090533 -11.37087096 -11.37081967 -11.36060535 + E(BST): -11.53111499 -11.45094786 -11.43502627 -11.38212251 -11.37942419 -11.37346453 -11.37090254 -11.37086780 -11.37081686 -11.36060249 + + + + + =================================================================== + BST Iteration: 94 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226692 seconds (243.01 k allocations: 116.559 MiB) + Compute : 0.010135 seconds (43.44 k allocations: 9.973 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43502627 1.99999990 + 4 -11.38212251 2.00000009 + 5 -11.37942419 0.00002100 + 6 -11.37346453 2.00000021 + 7 -11.37090254 0.00638682 + 8 -11.37086780 2.00007844 + 9 -11.37081686 5.99369108 + 10 -11.36060249 2.00000008 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.154632 seconds (662.09 k allocations: 1.262 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.174758 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.174758 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.800867 seconds 6.39e-01 Gb + Compute : 0.004413 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00026299 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000472 + State 6: E(PT2) corr: -0.00009756 + State 7: E(PT2) corr: -0.00000286 + State 8: E(PT2) corr: -0.00000334 + State 9: E(PT2) corr: -0.00000285 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43502627 -11.43528926 + 4 -11.38212251 -11.38212528 + 5 -11.37942419 -11.37942890 + 6 -11.37346453 -11.37356209 + 7 -11.37090254 -11.37090540 + 8 -11.37086780 -11.37087113 + 9 -11.37081686 -11.37081971 + 10 -11.36060249 -11.36060536 + ......................................................................................| + Total time spent building PT1: 1.056935 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.022193 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.186440 seconds (72.91 k allocations: 92.721 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43520819 -11.38212251* -11.37942508 -11.37351559 -11.37090262* -11.37086797* -11.37081691* -11.36060250* R: 6.9e-07* 1.1e-06* 6.8e-05 8.1e-07* 1.7e-05 5.1e-05 1.4e-06* 2.3e-06* 1.2e-06* 1.0e-06* LinDep: 5.6e-16* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43520823 -11.38212251* -11.37942509 -11.37351564 -11.37090262* -11.37086797* -11.37081691* -11.36060250* R: 1.2e-07* 3.9e-07* 2.7e-05 4.9e-07* 2.5e-05 4.0e-05 1.6e-06* 1.8e-06* 2.5e-07* 1.4e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43520823* -11.38212251* -11.37942509* -11.37351564 -11.37090262* -11.37086798* -11.37081691* -11.36060250* R: 3.0e-08* 9.2e-08* 7.5e-06* 1.9e-07* 7.5e-06* 1.2e-05 7.5e-07* 6.4e-07* 1.2e-07* 1.0e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43520823* -11.38212251* -11.37942509* -11.37351564* -11.37090262* -11.37086798* -11.37081691* -11.36060250* R: 9.5e-09* 2.9e-08* 2.1e-06* 5.9e-08* 4.3e-06* 5.2e-06* 4.8e-07* 3.4e-07* 8.6e-08* 3.7e-07* LinDep: 3.1e-15* + Diagonalization time: 0.176759 seconds + Compute : 0.009422 seconds (42.68 k allocations: 9.685 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43520823 1.99999990 + 4 -11.38212251 2.00000009 + 5 -11.37942509 0.00002109 + 6 -11.37351564 2.00000021 + 7 -11.37090262 0.00615151 + 8 -11.37086798 2.00007677 + 9 -11.37081691 5.99392471 + 10 -11.36060250 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43502627 -11.38212251 -11.37942419 -11.37346453 -11.37090254 -11.37086780 -11.37081686 -11.36060249 + E(PT2): -11.53111598 -11.45094935 -11.43528926 -11.38212528 -11.37942890 -11.37356209 -11.37090540 -11.37087113 -11.37081971 -11.36060536 + E(BST): -11.53111499 -11.45094786 -11.43520823 -11.38212251 -11.37942509 -11.37351564 -11.37090262 -11.37086798 -11.37081691 -11.36060250 + + + + + =================================================================== + BST Iteration: 95 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.235236 seconds (238.15 k allocations: 60.806 MiB) + Compute : 0.009685 seconds (42.51 k allocations: 9.019 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43520823 1.99999990 + 4 -11.38212251 2.00000009 + 5 -11.37942509 0.00002109 + 6 -11.37351564 2.00000021 + 7 -11.37090262 0.00615151 + 8 -11.37086798 2.00007677 + 9 -11.37081691 5.99392471 + 10 -11.36060250 2.00000008 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.195349 seconds (660.41 k allocations: 1.223 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.211950 seconds 1.33e+00 Gb + Total time spent building FOIS: 1.211950 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.632784 seconds 6.39e-01 Gb + Compute : 0.008955 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00026142 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000472 + State 6: E(PT2) corr: -0.00009693 + State 7: E(PT2) corr: -0.00000286 + State 8: E(PT2) corr: -0.00000332 + State 9: E(PT2) corr: -0.00000284 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094935 + 3 -11.43520823 -11.43546965 + 4 -11.38212251 -11.38212528 + 5 -11.37942509 -11.37942981 + 6 -11.37351564 -11.37361257 + 7 -11.37090262 -11.37090548 + 8 -11.37086798 -11.37087130 + 9 -11.37081691 -11.37081975 + 10 -11.36060250 -11.36060536 + ......................................................................................| + Total time spent building PT1: 0.901117 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.025190 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.397346 seconds (72.59 k allocations: 92.710 MiB, 51.94% gc time) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43538863 -11.38212252* -11.37942599 -11.37356634 -11.37090270* -11.37086815* -11.37081695* -11.36060251* R: 6.9e-07* 1.0e-06* 6.4e-05 8.1e-07* 1.7e-05 4.8e-05 1.5e-06* 2.1e-06* 1.2e-06* 1.0e-06* LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43538866 -11.38212252* -11.37942599 -11.37356638 -11.37090270* -11.37086815* -11.37081695* -11.36060251* R: 1.3e-07* 3.9e-07* 2.6e-05 4.9e-07* 2.5e-05 3.7e-05 1.6e-06* 1.6e-06* 2.6e-07* 1.4e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43538866* -11.38212252* -11.37942600* -11.37356639 -11.37090270* -11.37086815* -11.37081695* -11.36060251* R: 3.1e-08* 9.2e-08* 7.2e-06* 1.9e-07* 8.1e-06* 1.1e-05 7.9e-07* 5.7e-07* 1.2e-07* 1.0e-06* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43538866* -11.38212252* -11.37942600* -11.37356639* -11.37090270* -11.37086815* -11.37081695* -11.36060251* R: 9.9e-09* 2.8e-08* 2.3e-06* 5.6e-08* 4.4e-06* 5.2e-06* 4.7e-07* 3.5e-07* 8.5e-08* 3.6e-07* LinDep: 3.6e-15* + Diagonalization time: 0.407338 seconds + Compute : 0.009244 seconds (42.00 k allocations: 8.741 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43538866 1.99999991 + 4 -11.38212252 2.00000009 + 5 -11.37942600 0.00002117 + 6 -11.37356639 2.00000020 + 7 -11.37090270 0.00593196 + 8 -11.37086815 2.00007515 + 9 -11.37081695 5.99414261 + 10 -11.36060251 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43520823 -11.38212251 -11.37942509 -11.37351564 -11.37090262 -11.37086798 -11.37081691 -11.36060250 + E(PT2): -11.53111598 -11.45094935 -11.43546965 -11.38212528 -11.37942981 -11.37361257 -11.37090548 -11.37087130 -11.37081975 -11.36060536 + E(BST): -11.53111499 -11.45094786 -11.43538866 -11.38212252 -11.37942600 -11.37356639 -11.37090270 -11.37086815 -11.37081695 -11.36060251 + + + + + =================================================================== + BST Iteration: 96 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222980 seconds (242.81 k allocations: 116.548 MiB) + Compute : 0.009891 seconds (43.42 k allocations: 11.113 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43538866 1.99999991 + 4 -11.38212252 2.00000009 + 5 -11.37942600 0.00002117 + 6 -11.37356639 2.00000020 + 7 -11.37090270 0.00593196 + 8 -11.37086815 2.00007515 + 9 -11.37081695 5.99414261 + 10 -11.36060251 2.00000008 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.176880 seconds (662.62 k allocations: 1.262 GiB) + Now collect thread results : 0.000020 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.209605 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.209605 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.618413 seconds 6.39e-01 Gb + Compute : 0.004230 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00026001 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000473 + State 6: E(PT2) corr: -0.00009635 + State 7: E(PT2) corr: -0.00000285 + State 8: E(PT2) corr: -0.00000331 + State 9: E(PT2) corr: -0.00000284 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094936 + 3 -11.43538866 -11.43564867 + 4 -11.38212252 -11.38212529 + 5 -11.37942600 -11.37943073 + 6 -11.37356639 -11.37366274 + 7 -11.37090270 -11.37090555 + 8 -11.37086815 -11.37087146 + 9 -11.37081695 -11.37081979 + 10 -11.36060251 -11.36060537 + ......................................................................................| + Total time spent building PT1: 0.867680 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016920 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.191054 seconds (73.36 k allocations: 92.728 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43556789 -11.38212253* -11.37942690 -11.37361677 -11.37090277* -11.37086832* -11.37081699* -11.36060252* R: 6.7e-07* 1.0e-06* 6.5e-05 8.0e-07* 1.7e-05 4.9e-05 1.4e-06* 2.2e-06* 1.2e-06* 1.0e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43556793 -11.38212253* -11.37942690 -11.37361681 -11.37090277* -11.37086832* -11.37081699* -11.36060252* R: 1.2e-07* 3.8e-07* 2.7e-05 4.8e-07* 2.5e-05 4.0e-05 1.6e-06* 1.7e-06* 2.4e-07* 1.4e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43556793* -11.38212253* -11.37942691* -11.37361682 -11.37090277* -11.37086832* -11.37081699* -11.36060252* R: 3.0e-08* 9.0e-08* 7.6e-06* 2.0e-07* 7.7e-06* 1.2e-05 7.6e-07* 6.3e-07* 1.2e-07* 1.1e-06* LinDep: 2.7e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43556793* -11.38212253* -11.37942691* -11.37361682* -11.37090277* -11.37086832* -11.37081699* -11.36060252* R: 9.4e-09* 2.8e-08* 2.1e-06* 6.1e-08* 4.5e-06* 5.0e-06* 4.9e-07* 3.2e-07* 8.3e-08* 3.9e-07* LinDep: 3.1e-15* + Diagonalization time: 0.173737 seconds + Compute : 0.009799 seconds (42.99 k allocations: 10.839 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43556793 1.99999991 + 4 -11.38212253 2.00000009 + 5 -11.37942691 0.00002126 + 6 -11.37361682 2.00000020 + 7 -11.37090277 0.00569774 + 8 -11.37086832 2.00007354 + 9 -11.37081699 5.99437523 + 10 -11.36060252 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43538866 -11.38212252 -11.37942600 -11.37356639 -11.37090270 -11.37086815 -11.37081695 -11.36060251 + E(PT2): -11.53111598 -11.45094936 -11.43564867 -11.38212529 -11.37943073 -11.37366274 -11.37090555 -11.37087146 -11.37081979 -11.36060537 + E(BST): -11.53111499 -11.45094786 -11.43556793 -11.38212253 -11.37942691 -11.37361682 -11.37090277 -11.37086832 -11.37081699 -11.36060252 + + + + + =================================================================== + BST Iteration: 97 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.233398 seconds (242.55 k allocations: 116.542 MiB) + Compute : 0.010658 seconds (43.38 k allocations: 11.112 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43556793 1.99999991 + 4 -11.38212253 2.00000009 + 5 -11.37942691 0.00002126 + 6 -11.37361682 2.00000020 + 7 -11.37090277 0.00569774 + 8 -11.37086832 2.00007354 + 9 -11.37081699 5.99437523 + 10 -11.36060252 2.00000008 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.334016 seconds (662.20 k allocations: 1.262 GiB, 12.27% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13171 → 13107 + Iter: 2 13107 → 13107 + Compute Compressed FOIS: 1.357120 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.357120 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13107 + Compute : 0.626050 seconds 6.39e-01 Gb + Compute : 0.004233 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00025843 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000474 + State 6: E(PT2) corr: -0.00009573 + State 7: E(PT2) corr: -0.00000285 + State 8: E(PT2) corr: -0.00000330 + State 9: E(PT2) corr: -0.00000283 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094936 + 3 -11.43556793 -11.43582636 + 4 -11.38212253 -11.38212530 + 5 -11.37942691 -11.37943165 + 6 -11.37361682 -11.37371255 + 7 -11.37090277 -11.37090562 + 8 -11.37086832 -11.37087162 + 9 -11.37081699 -11.37081982 + 10 -11.36060252 -11.36060538 + ......................................................................................| + Total time spent building PT1: 0.889964 seconds + FOIS compressed from: 13107 → 13001 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015306 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.189809 seconds (73.50 k allocations: 91.636 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094786* -11.43574564 -11.38212253* -11.37942781 -11.37366685 -11.37090285* -11.37086848* -11.37081703* -11.36060253* R: 6.8e-07* 1.0e-06* 6.1e-05 8.0e-07* 1.7e-05 4.6e-05 1.4e-06* 2.0e-06* 1.2e-06* 1.0e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111499* -11.45094786* -11.43574568 -11.38212253* -11.37942782 -11.37366689 -11.37090285* -11.37086848* -11.37081703* -11.36060253* R: 1.2e-07* 3.8e-07* 2.6e-05 4.8e-07* 2.6e-05 3.6e-05 1.6e-06* 1.5e-06* 2.5e-07* 1.4e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094786* -11.43574568* -11.38212253* -11.37942782* -11.37366689 -11.37090285* -11.37086848* -11.37081703* -11.36060253* R: 3.0e-08* 9.0e-08* 7.1e-06* 1.9e-07* 8.3e-06* 1.0e-05 8.0e-07* 5.4e-07* 1.2e-07* 1.0e-06* LinDep: 2.9e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094786* -11.43574568* -11.38212253* -11.37942782* -11.37366689* -11.37090285* -11.37086848* -11.37081703* -11.36060253* R: 9.8e-09* 2.8e-08* 2.2e-06* 5.6e-08* 4.5e-06* 5.0e-06* 4.8e-07* 3.3e-07* 8.2e-08* 3.5e-07* LinDep: 3.7e-15* + Diagonalization time: 0.173746 seconds + Compute : 0.010009 seconds (43.06 k allocations: 10.842 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43574568 1.99999991 + 4 -11.38212253 2.00000009 + 5 -11.37942782 0.00002135 + 6 -11.37366689 2.00000020 + 7 -11.37090285 0.00549842 + 8 -11.37086848 2.00007198 + 9 -11.37081703 5.99457298 + 10 -11.36060253 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43556793 -11.38212253 -11.37942691 -11.37361682 -11.37090277 -11.37086832 -11.37081699 -11.36060252 + E(PT2): -11.53111598 -11.45094936 -11.43582636 -11.38212530 -11.37943165 -11.37371255 -11.37090562 -11.37087162 -11.37081982 -11.36060538 + E(BST): -11.53111499 -11.45094786 -11.43574568 -11.38212253 -11.37942782 -11.37366689 -11.37090285 -11.37086848 -11.37081703 -11.36060253 + + + + + =================================================================== + BST Iteration: 98 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.255488 seconds (242.14 k allocations: 115.385 MiB) + Compute : 0.010103 seconds (43.34 k allocations: 11.110 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094786 2.00000015 + 3 -11.43574568 1.99999991 + 4 -11.38212253 2.00000009 + 5 -11.37942782 0.00002135 + 6 -11.37366689 2.00000020 + 7 -11.37090285 0.00549842 + 8 -11.37086848 2.00007198 + 9 -11.37081703 5.99457298 + 10 -11.36060253 2.00000008 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.594130 seconds (662.67 k allocations: 1.262 GiB, 24.75% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13201 + Iter: 2 13201 → 13201 + Compute Compressed FOIS: 1.611285 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.611285 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13201 + Compute : 0.621166 seconds 6.18e-01 Gb + Compute : 0.004963 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00025702 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000475 + State 6: E(PT2) corr: -0.00009516 + State 7: E(PT2) corr: -0.00000284 + State 8: E(PT2) corr: -0.00000329 + State 9: E(PT2) corr: -0.00000283 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094786 -11.45094936 + 3 -11.43574568 -11.43600270 + 4 -11.38212253 -11.38212530 + 5 -11.37942782 -11.37943257 + 6 -11.37366689 -11.37376205 + 7 -11.37090285 -11.37090569 + 8 -11.37086848 -11.37087178 + 9 -11.37081703 -11.37081986 + 10 -11.36060253 -11.36060539 + ......................................................................................| + Total time spent building PT1: 0.871137 seconds + FOIS compressed from: 13201 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.015538 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.188455 seconds (72.81 k allocations: 92.704 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094787* -11.43592223 -11.38212254* -11.37942873 -11.37371661 -11.37090292* -11.37086864* -11.37081707* -11.36060253* R: 6.6e-07* 1.0e-06* 6.2e-05 7.8e-07* 1.7e-05 4.8e-05 1.4e-06* 2.1e-06* 1.1e-06* 1.0e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111499* -11.45094787* -11.43592226 -11.38212254* -11.37942874 -11.37371665 -11.37090292* -11.37086864* -11.37081707* -11.36060253* R: 1.2e-07* 3.8e-07* 2.7e-05 4.7e-07* 2.6e-05 3.9e-05 1.6e-06* 1.6e-06* 2.4e-07* 1.4e-06* LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111499* -11.45094787* -11.43592226* -11.38212254* -11.37942874* -11.37371665 -11.37090292* -11.37086864* -11.37081707* -11.36060253* R: 3.0e-08* 8.9e-08* 7.5e-06* 1.9e-07* 7.9e-06* 1.2e-05 7.7e-07* 6.1e-07* 1.1e-07* 1.1e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111499* -11.45094787* -11.43592226* -11.38212254* -11.37942874* -11.37371665* -11.37090292* -11.37086864* -11.37081707* -11.36060253* R: 9.3e-09* 2.7e-08* 2.1e-06* 6.0e-08* 4.6e-06* 4.9e-06* 5.0e-07* 3.1e-07* 8.1e-08* 3.8e-07* LinDep: 3.3e-16* + Diagonalization time: 0.173258 seconds + Compute : 0.009676 seconds (42.92 k allocations: 10.838 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094787 2.00000015 + 3 -11.43592226 1.99999991 + 4 -11.38212254 2.00000009 + 5 -11.37942874 0.00002144 + 6 -11.37371665 2.00000019 + 7 -11.37090292 0.00529043 + 8 -11.37086864 2.00007044 + 9 -11.37081707 5.99477944 + 10 -11.36060253 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094786 -11.43574568 -11.38212253 -11.37942782 -11.37366689 -11.37090285 -11.37086848 -11.37081703 -11.36060253 + E(PT2): -11.53111598 -11.45094936 -11.43600270 -11.38212530 -11.37943257 -11.37376205 -11.37090569 -11.37087178 -11.37081986 -11.36060539 + E(BST): -11.53111499 -11.45094787 -11.43592226 -11.38212254 -11.37942874 -11.37371665 -11.37090292 -11.37086864 -11.37081707 -11.36060253 + + + + + =================================================================== + BST Iteration: 99 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229882 seconds (242.83 k allocations: 116.552 MiB) + Compute : 0.010486 seconds (42.57 k allocations: 9.021 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094787 2.00000015 + 3 -11.43592226 1.99999991 + 4 -11.38212254 2.00000009 + 5 -11.37942874 0.00002144 + 6 -11.37371665 2.00000019 + 7 -11.37090292 0.00529043 + 8 -11.37086864 2.00007044 + 9 -11.37081707 5.99477944 + 10 -11.36060253 2.00000008 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.330114 seconds (662.45 k allocations: 1.262 GiB, 11.75% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13201 + Iter: 2 13201 → 13201 + Compute Compressed FOIS: 1.351600 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.351600 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13201 + Compute : 0.635853 seconds 6.18e-01 Gb + Compute : 0.004161 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00025544 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000476 + State 6: E(PT2) corr: -0.00009455 + State 7: E(PT2) corr: -0.00000284 + State 8: E(PT2) corr: -0.00000329 + State 9: E(PT2) corr: -0.00000282 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094787 -11.45094936 + 3 -11.43592226 -11.43617770 + 4 -11.38212254 -11.38212531 + 5 -11.37942874 -11.37943350 + 6 -11.37371665 -11.37381120 + 7 -11.37090292 -11.37090576 + 8 -11.37086864 -11.37087193 + 9 -11.37081707 -11.37081990 + 10 -11.36060253 -11.36060540 + ......................................................................................| + Total time spent building PT1: 0.881874 seconds + FOIS compressed from: 13201 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.020678 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.196993 seconds (74.12 k allocations: 92.765 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094787* -11.43609729 -11.38212254* -11.37942966 -11.37376602 -11.37090299* -11.37086879* -11.37081711* -11.36060254* R: 6.7e-07* 1.0e-06* 5.8e-05 7.8e-07* 1.7e-05 4.5e-05 1.4e-06* 1.9e-06* 1.1e-06* 1.0e-06* LinDep: 1.8e-15* + Iter: 2 SS: 20 E: -11.53111499* -11.45094787* -11.43609732 -11.38212254* -11.37942966 -11.37376606 -11.37090299* -11.37086879* -11.37081711* -11.36060254* R: 1.2e-07* 3.7e-07* 2.5e-05 4.7e-07* 2.6e-05 3.7e-05 1.6e-06* 1.5e-06* 2.4e-07* 1.4e-06* LinDep: 3.3e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094787* -11.43609732* -11.38212254* -11.37942967* -11.37376606 -11.37090299* -11.37086879* -11.37081711* -11.36060254* R: 3.0e-08* 8.8e-08* 7.0e-06* 1.9e-07* 8.4e-06* 1.0e-05 8.0e-07* 5.3e-07* 1.1e-07* 1.0e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094787* -11.43609732* -11.38212254* -11.37942967* -11.37376606* -11.37090299* -11.37086879* -11.37081711* -11.36060254* R: 9.6e-09* 2.7e-08* 2.1e-06* 5.6e-08* 4.6e-06* 4.9e-06* 4.9e-07* 3.2e-07* 8.0e-08* 3.5e-07* LinDep: 6.7e-16* + Diagonalization time: 0.172265 seconds + Compute : 0.009754 seconds (42.88 k allocations: 10.835 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094787 2.00000015 + 3 -11.43609732 1.99999992 + 4 -11.38212254 2.00000009 + 5 -11.37942967 0.00002153 + 6 -11.37376606 2.00000019 + 7 -11.37090299 0.00509237 + 8 -11.37086879 2.00006894 + 9 -11.37081711 5.99497600 + 10 -11.36060254 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094787 -11.43592226 -11.38212254 -11.37942874 -11.37371665 -11.37090292 -11.37086864 -11.37081707 -11.36060253 + E(PT2): -11.53111598 -11.45094936 -11.43617770 -11.38212531 -11.37943350 -11.37381120 -11.37090576 -11.37087193 -11.37081990 -11.36060540 + E(BST): -11.53111499 -11.45094787 -11.43609732 -11.38212254 -11.37942967 -11.37376606 -11.37090299 -11.37086879 -11.37081711 -11.36060254 + + + + + =================================================================== + BST Iteration: 100 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 979 → 979 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.230356 seconds (242.42 k allocations: 115.391 MiB) + Compute : 0.010155 seconds (43.34 k allocations: 11.110 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094787 2.00000015 + 3 -11.43609732 1.99999992 + 4 -11.38212254 2.00000009 + 5 -11.37942967 0.00002153 + 6 -11.37376606 2.00000019 + 7 -11.37090299 0.00509237 + 8 -11.37086879 2.00006894 + 9 -11.37081711 5.99497600 + 10 -11.36060254 2.00000008 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.544338 seconds (662.98 k allocations: 1.262 GiB, 24.64% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13265 → 13221 + Iter: 2 13221 → 13221 + Compute Compressed FOIS: 1.565452 seconds 1.37e+00 Gb + Total time spent building FOIS: 1.565452 seconds + + Compute PT1 wavefunction. Reference space dim: 979 + + |...................................BST-PT2............................................ + Length of input FOIS: 13221 + Compute : 0.622303 seconds 6.19e-01 Gb + Compute : 0.004448 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000099 + State 2: E(PT2) corr: -0.00000149 + State 3: E(PT2) corr: -0.00025402 + State 4: E(PT2) corr: -0.00000277 + State 5: E(PT2) corr: -0.00000477 + State 6: E(PT2) corr: -0.00009399 + State 7: E(PT2) corr: -0.00000284 + State 8: E(PT2) corr: -0.00000328 + State 9: E(PT2) corr: -0.00000282 + State 10: E(PT2) corr: -0.00000286 + Root E(0) E(2) + 1 -11.53111499 -11.53111598 + 2 -11.45094787 -11.45094936 + 3 -11.43609732 -11.43635134 + 4 -11.38212254 -11.38212531 + 5 -11.37942967 -11.37943444 + 6 -11.37376606 -11.37386005 + 7 -11.37090299 -11.37090582 + 8 -11.37086879 -11.37087207 + 9 -11.37081711 -11.37081993 + 10 -11.36060254 -11.36060540 + ......................................................................................| + Total time spent building PT1: 0.867729 seconds + FOIS compressed from: 13221 → 13095 (thresh_foi = 1.0e-05) + + Variational space increased from: 979 → 979 (thresh_pt = 1.0e-03) + Add new space to variational space: 0.016920 seconds + |== BST CI ======================================================== + Solve CI with # variables: 979 + Cache Hamiltonian: 0.186622 seconds (72.91 k allocations: 92.719 MiB) + Iter: 1 SS: 10 E: -11.53111499* -11.45094787* -11.43627119 -11.38212255* -11.37943059 -11.37381512 -11.37090306* -11.37086895* -11.37081715* -11.36060255* R: 6.6e-07* 1.0e-06* 6.0e-05 7.7e-07* 1.7e-05 4.6e-05 1.4e-06* 2.0e-06* 1.1e-06* 9.9e-07* LinDep: 1.8e-15* + Iter: 2 SS: 20 E: -11.53111499* -11.45094787* -11.43627122 -11.38212255* -11.37943059 -11.37381516 -11.37090306* -11.37086895* -11.37081715* -11.36060255* R: 1.2e-07* 3.8e-07* 2.6e-05 4.6e-07* 2.6e-05 3.8e-05 1.6e-06* 1.6e-06* 2.3e-07* 1.4e-06* LinDep: 2.9e-15* + Iter: 3 SS: 30 E: -11.53111499* -11.45094787* -11.43627122* -11.38212255* -11.37943059* -11.37381516 -11.37090306* -11.37086895* -11.37081715* -11.36060255* R: 2.9e-08* 8.8e-08* 7.3e-06* 1.9e-07* 8.0e-06* 1.1e-05 7.4e-07* 5.8e-07* 8.6e-08* 1.1e-06* LinDep: 2.9e-15* + Iter: 4 SS: 40 E: -11.53111499* -11.45094787* -11.43627122* -11.38212255* -11.37943060* -11.37381516* -11.37090306* -11.37086895* -11.37081715* -11.36060255* R: 9.3e-09* 2.7e-08* 2.0e-06* 6.2e-08* 4.6e-06* 4.9e-06* 5.0e-07* 2.7e-07* 5.1e-08* 3.8e-07* LinDep: 3.3e-16* + Diagonalization time: 0.171106 seconds + Compute : 0.009860 seconds (42.78 k allocations: 9.690 MiB) + Root Energy S2 + 1 -11.53111499 0.00000142 + 2 -11.45094787 2.00000015 + 3 -11.43627122 1.99999992 + 4 -11.38212255 2.00000009 + 5 -11.37943060 0.00002162 + 6 -11.37381516 2.00000019 + 7 -11.37090306 0.00491274 + 8 -11.37086895 2.00006748 + 9 -11.37081715 5.99515416 + 10 -11.36060255 2.00000008 + ==================================================================| + E(Reference): -11.53111499 -11.45094787 -11.43609732 -11.38212254 -11.37942967 -11.37376606 -11.37090299 -11.37086879 -11.37081711 -11.36060254 + E(PT2): -11.53111598 -11.45094936 -11.43635134 -11.38212531 -11.37943444 -11.37386005 -11.37090582 -11.37087207 -11.37081993 -11.36060540 + E(BST): -11.53111499 -11.45094787 -11.43627122 -11.38212255 -11.37943060 -11.37381516 -11.37090306 -11.37086895 -11.37081715 -11.36060255 + + Not converged E(Ref): -11.53111499 -11.45094787 -11.43609732 -11.38212254 -11.37942967 -11.37376606 -11.37090299 -11.37086879 -11.37081711 -11.36060254 + Not converged E(BST): -11.53111499 -11.45094787 -11.43627122 -11.38212255 -11.37943060 -11.37381516 -11.37090306 -11.37086895 -11.37081715 -11.36060255 + + Energies per BST iteration: + Projected Energies: + Iter: 1 -11.53109952 -11.45092608 -11.38208096 -11.37925437 -11.36051932 -11.35140010 -11.34736993 -11.32403756 -11.31811451 -11.31236977 Dim: 133 + Iter: 2 -11.53111323 -11.45094605 -11.38212500 -11.37935313 -11.37792541 -11.36878158 -11.36850766 -11.36849976 -11.36059852 -11.35162869 Dim: 629 + Iter: 3 -11.53111449 -11.45094740 -11.39451614 -11.38211963 -11.37935681 -11.37062274 -11.37061856 -11.37022710 -11.36060142 -11.35163940 Dim: 940 + Iter: 4 -11.53111454 -11.45094741 -11.40271635 -11.38212103 -11.37935765 -11.37077708 -11.37076931 -11.37056913 -11.36060226 -11.35409871 Dim: 924 + Iter: 5 -11.53111474 -11.45094751 -11.40362397 -11.38212122 -11.37935890 -11.37084274 -11.37082068 -11.37074531 -11.36060274 -11.35514517 Dim: 1024 + Iter: 6 -11.53111479 -11.45094751 -11.40447543 -11.38212124 -11.37935934 -11.37087073 -11.37083381 -11.37078809 -11.36060292 -11.35577250 Dim: 1008 + Iter: 7 -11.53111482 -11.45094751 -11.40527090 -11.38212124 -11.37935995 -11.37088091 -11.37083784 -11.37079872 -11.36060299 -11.35617211 Dim: 1008 + Iter: 8 -11.53111484 -11.45094751 -11.40599894 -11.38212124 -11.37936054 -11.37088403 -11.37083958 -11.37080168 -11.36060304 -11.35646155 Dim: 1008 + Iter: 9 -11.53111485 -11.45094751 -11.40665595 -11.38212124 -11.37936114 -11.37088511 -11.37084066 -11.37080275 -11.36060308 -11.35669396 Dim: 1008 + Iter: 10 -11.53111486 -11.45094751 -11.40724123 -11.38212125 -11.37936174 -11.37088566 -11.37084153 -11.37080333 -11.36060313 -11.35689708 Dim: 1008 + Iter: 11 -11.53111487 -11.45094752 -11.40775789 -11.38212126 -11.37936235 -11.37088607 -11.37084234 -11.37080378 -11.36060319 -11.35708484 Dim: 1008 + Iter: 12 -11.53111487 -11.45094752 -11.40821339 -11.38212127 -11.37936297 -11.37088643 -11.37084311 -11.37080419 -11.36060326 -11.35726401 Dim: 1008 + Iter: 13 -11.53111488 -11.45094753 -11.40861934 -11.38212127 -11.37936358 -11.37088678 -11.37084387 -11.37080457 -11.36060324 -11.35743805 Dim: 1000 + Iter: 14 -11.53111488 -11.45094752 -11.40898943 -11.38212128 -11.37936420 -11.37088713 -11.37084462 -11.37080496 -11.36060329 -11.35760774 Dim: 984 + Iter: 15 -11.53111488 -11.45094753 -11.40933546 -11.38212129 -11.37936482 -11.37088748 -11.37084534 -11.37080532 -11.36060340 -11.35777530 Dim: 984 + Iter: 16 -11.53111489 -11.45094754 -11.40966563 -11.38212131 -11.37936545 -11.37088782 -11.37084605 -11.37080568 -11.36060351 -11.35794071 Dim: 984 + Iter: 17 -11.53111489 -11.45094754 -11.40998594 -11.38212132 -11.37936607 -11.37088816 -11.37084674 -11.37080602 -11.36060365 -11.35810409 Dim: 984 + Iter: 18 -11.53111489 -11.45094755 -11.41030013 -11.38212134 -11.37936670 -11.37088849 -11.37084741 -11.37080636 -11.36060380 -11.35826548 Dim: 984 + Iter: 19 -11.53111490 -11.45094755 -11.41061040 -11.38212136 -11.37936734 -11.37088882 -11.37084807 -11.37080668 -11.36060397 -11.35842493 Dim: 984 + Iter: 20 -11.53111490 -11.45094755 -11.41091799 -11.38212137 -11.37936797 -11.37088914 -11.37084871 -11.37080700 -11.36060418 -11.35858246 Dim: 984 + Iter: 21 -11.53111490 -11.45094756 -11.41122367 -11.38212139 -11.37936861 -11.37088946 -11.37084934 -11.37080730 -11.36060443 -11.35873811 Dim: 984 + Iter: 22 -11.53111490 -11.45094756 -11.41152798 -11.38212140 -11.37936925 -11.37088978 -11.37084996 -11.37080760 -11.36060474 -11.35889196 Dim: 984 + Iter: 23 -11.53111491 -11.45094756 -11.41183134 -11.38212141 -11.37936989 -11.37089009 -11.37085056 -11.37080789 -11.36060512 -11.35904424 Dim: 984 + Iter: 24 -11.53111491 -11.45094757 -11.41213410 -11.38212142 -11.37937054 -11.37089039 -11.37085115 -11.37080817 -11.36060562 -11.35919555 Dim: 984 + Iter: 25 -11.53111491 -11.45094757 -11.41243744 -11.38212142 -11.37937118 -11.37089069 -11.37085172 -11.37080845 -11.36060634 -11.35934814 Dim: 984 + Iter: 26 -11.53111491 -11.45094757 -11.41274598 -11.38212142 -11.37937183 -11.37089099 -11.37085226 -11.37080871 -11.36060761 -11.35951589 Dim: 984 + Iter: 27 -11.53111491 -11.45094758 -11.41765510 -11.38212178 -11.37937249 -11.37089128 -11.37085363 -11.37080897 -11.36475209 -11.36060045 Dim: 984 + Iter: 28 -11.53111492 -11.45094759 -11.41995348 -11.38212196 -11.37937315 -11.37089164 -11.37085633 -11.37080927 -11.36793194 -11.36060127 Dim: 984 + Iter: 29 -11.53111493 -11.45094760 -11.42023106 -11.38212197 -11.37937380 -11.37089197 -11.37085698 -11.37080955 -11.36803337 -11.36060132 Dim: 984 + Iter: 30 -11.53111494 -11.45094760 -11.42050751 -11.38212199 -11.37937446 -11.37089226 -11.37085758 -11.37080979 -11.36811413 -11.36060135 Dim: 984 + Iter: 31 -11.53111494 -11.45094761 -11.42078141 -11.38212200 -11.37937511 -11.37089255 -11.37085817 -11.37081002 -11.36818817 -11.36060136 Dim: 984 + Iter: 32 -11.53111495 -11.45094761 -11.42105247 -11.38212201 -11.37937577 -11.37089282 -11.37085875 -11.37081024 -11.36825984 -11.36060137 Dim: 984 + Iter: 33 -11.53111495 -11.45094761 -11.42132089 -11.38212202 -11.37937644 -11.37089308 -11.37085932 -11.37081045 -11.36833049 -11.36060139 Dim: 984 + Iter: 34 -11.53111495 -11.45094761 -11.42158696 -11.38212203 -11.37937710 -11.37089334 -11.37085989 -11.37081066 -11.36840055 -11.36060140 Dim: 984 + Iter: 35 -11.53111495 -11.45094761 -11.42185102 -11.38212204 -11.37937777 -11.37089360 -11.37086046 -11.37081086 -11.36847019 -11.36060141 Dim: 984 + Iter: 36 -11.53111495 -11.45094761 -11.42211325 -11.38212205 -11.37937845 -11.37089385 -11.37086103 -11.37081105 -11.36853945 -11.36060142 Dim: 984 + Iter: 37 -11.53111495 -11.45094761 -11.42237382 -11.38212206 -11.37937912 -11.37089409 -11.37086159 -11.37081124 -11.36860835 -11.36060143 Dim: 984 + Iter: 38 -11.53111495 -11.45094762 -11.42263287 -11.38212207 -11.37937980 -11.37089433 -11.37086215 -11.37081142 -11.36867689 -11.36060144 Dim: 984 + Iter: 39 -11.53111495 -11.45094762 -11.42289047 -11.38212208 -11.37938048 -11.37089457 -11.37086271 -11.37081160 -11.36874508 -11.36060145 Dim: 984 + Iter: 40 -11.53111495 -11.45094762 -11.42314670 -11.38212209 -11.37938116 -11.37089480 -11.37086326 -11.37081177 -11.36881293 -11.36060146 Dim: 984 + Iter: 41 -11.53111495 -11.45094762 -11.42340159 -11.38212210 -11.37938185 -11.37089503 -11.37086382 -11.37081194 -11.36888043 -11.36060147 Dim: 984 + Iter: 42 -11.53111495 -11.45094762 -11.42365514 -11.38212210 -11.37938254 -11.37089525 -11.37086438 -11.37081210 -11.36894760 -11.36060148 Dim: 984 + Iter: 43 -11.53111495 -11.45094762 -11.42390741 -11.38212211 -11.37938323 -11.37089547 -11.37086495 -11.37081226 -11.36901442 -11.36060149 Dim: 984 + Iter: 44 -11.53111495 -11.45094762 -11.42415838 -11.38212212 -11.37938393 -11.37089569 -11.37086552 -11.37081242 -11.36908091 -11.36060150 Dim: 984 + Iter: 45 -11.53111495 -11.45094762 -11.42440808 -11.38212213 -11.37938463 -11.37089590 -11.37086609 -11.37081257 -11.36914706 -11.36060151 Dim: 984 + Iter: 46 -11.53111495 -11.45094762 -11.42465649 -11.38212214 -11.37938533 -11.37089611 -11.37086668 -11.37081272 -11.36921288 -11.36060152 Dim: 984 + Iter: 47 -11.53111495 -11.45094762 -11.42490365 -11.38212215 -11.37938604 -11.37089631 -11.37086727 -11.37081286 -11.36927836 -11.36060154 Dim: 984 + Iter: 48 -11.53111496 -11.45094762 -11.42514952 -11.38212215 -11.37938675 -11.37089651 -11.37086788 -11.37081300 -11.36934352 -11.36060155 Dim: 984 + Iter: 49 -11.53111496 -11.45094762 -11.42539413 -11.38212216 -11.37938746 -11.37089671 -11.37086850 -11.37081314 -11.36940835 -11.36060156 Dim: 984 + Iter: 50 -11.53111496 -11.45094762 -11.42563746 -11.38212217 -11.37938817 -11.37089690 -11.37086914 -11.37081327 -11.36947288 -11.36060157 Dim: 984 + Iter: 51 -11.53111497 -11.45094784 -11.42587953 -11.38212222 -11.37938919 -11.37089713 -11.37086983 -11.37081353 -11.36953719 -11.36060198 Dim: 1008 + Iter: 52 -11.53111499 -11.45094785 -11.42612048 -11.38212224 -11.37939023 -11.37089731 -11.37087052 -11.37081365 -11.36960118 -11.36060202 Dim: 1026 + Iter: 53 -11.53111499 -11.45094785 -11.42636028 -11.38212225 -11.37939097 -11.37089749 -11.37087125 -11.37081378 -11.36966503 -11.36060203 Dim: 1026 + Iter: 54 -11.53111499 -11.45094785 -11.42659874 -11.38212225 -11.37939170 -11.37089767 -11.37087203 -11.37081390 -11.36972914 -11.36060205 Dim: 1026 + Iter: 55 -11.53111499 -11.45094785 -11.42687864 -11.38212227 -11.37939244 -11.37105162 -11.37089780 -11.37081606 -11.37081397 -11.36060214 Dim: 1009 + Iter: 56 -11.53111500 -11.45094786 -11.42711895 -11.38212229 -11.37939318 -11.37119337 -11.37089803 -11.37083673 -11.37081414 -11.36060218 Dim: 1027 + Iter: 57 -11.53111500 -11.45094786 -11.42735090 -11.38212229 -11.37939393 -11.37128809 -11.37089820 -11.37084344 -11.37081425 -11.36060220 Dim: 1027 + Iter: 58 -11.53111500 -11.45094786 -11.42758188 -11.38212230 -11.37939468 -11.37137351 -11.37089841 -11.37084743 -11.37081438 -11.36060222 Dim: 1027 + Iter: 59 -11.53111501 -11.45094786 -11.42781185 -11.38212231 -11.37939543 -11.37144800 -11.37089857 -11.37084995 -11.37081449 -11.36060223 Dim: 1027 + Iter: 60 -11.53111501 -11.45094786 -11.42804061 -11.38212231 -11.37939619 -11.37151569 -11.37089874 -11.37085179 -11.37081459 -11.36060224 Dim: 1027 + Iter: 61 -11.53111498 -11.45094784 -11.42826790 -11.38212230 -11.37939691 -11.37157946 -11.37089883 -11.37085318 -11.37081464 -11.36060223 Dim: 997 + Iter: 62 -11.53111498 -11.45094784 -11.42849350 -11.38212231 -11.37939767 -11.37164248 -11.37089903 -11.37085449 -11.37081476 -11.36060224 Dim: 997 + Iter: 63 -11.53111498 -11.45094784 -11.42871785 -11.38212232 -11.37939844 -11.37170471 -11.37089919 -11.37085557 -11.37081486 -11.36060225 Dim: 997 + Iter: 64 -11.53111498 -11.45094785 -11.42894091 -11.38212232 -11.37939921 -11.37176649 -11.37089934 -11.37085652 -11.37081495 -11.36060225 Dim: 997 + Iter: 65 -11.53111498 -11.45094785 -11.42916266 -11.38212233 -11.37939998 -11.37182792 -11.37089948 -11.37085736 -11.37081505 -11.36060226 Dim: 997 + Iter: 66 -11.53111498 -11.45094785 -11.42938290 -11.38212234 -11.37940076 -11.37188892 -11.37089958 -11.37085812 -11.37081507 -11.36060227 Dim: 979 + Iter: 67 -11.53111498 -11.45094785 -11.42960532 -11.38212234 -11.37940154 -11.37195089 -11.37089972 -11.37085881 -11.37081516 -11.36060228 Dim: 979 + Iter: 68 -11.53111498 -11.45094785 -11.42982501 -11.38212235 -11.37940233 -11.37201196 -11.37089985 -11.37085945 -11.37081524 -11.36060229 Dim: 979 + Iter: 69 -11.53111498 -11.45094785 -11.43004268 -11.38212236 -11.37940311 -11.37207245 -11.37089998 -11.37086003 -11.37081533 -11.36060230 Dim: 979 + Iter: 70 -11.53111498 -11.45094785 -11.43025854 -11.38212236 -11.37940391 -11.37213250 -11.37090011 -11.37086058 -11.37081541 -11.36060230 Dim: 979 + Iter: 71 -11.53111498 -11.45094785 -11.43047287 -11.38212237 -11.37940470 -11.37219215 -11.37090024 -11.37086108 -11.37081549 -11.36060231 Dim: 979 + Iter: 72 -11.53111498 -11.45094785 -11.43068570 -11.38212237 -11.37940551 -11.37225144 -11.37090036 -11.37086155 -11.37081556 -11.36060232 Dim: 979 + Iter: 73 -11.53111498 -11.45094785 -11.43089716 -11.38212238 -11.37940631 -11.37231036 -11.37090049 -11.37086200 -11.37081564 -11.36060233 Dim: 979 + Iter: 74 -11.53111498 -11.45094785 -11.43110719 -11.38212239 -11.37940712 -11.37236892 -11.37090060 -11.37086242 -11.37081571 -11.36060234 Dim: 979 + Iter: 75 -11.53111498 -11.45094785 -11.43131590 -11.38212239 -11.37940793 -11.37242711 -11.37090072 -11.37086281 -11.37081578 -11.36060235 Dim: 979 + Iter: 76 -11.53111498 -11.45094785 -11.43152323 -11.38212240 -11.37940875 -11.37248494 -11.37090084 -11.37086319 -11.37081585 -11.36060235 Dim: 979 + Iter: 77 -11.53111498 -11.45094785 -11.43172924 -11.38212241 -11.37940957 -11.37254241 -11.37090095 -11.37086355 -11.37081592 -11.36060236 Dim: 979 + Iter: 78 -11.53111498 -11.45094785 -11.43193391 -11.38212241 -11.37941040 -11.37259951 -11.37090106 -11.37086388 -11.37081599 -11.36060237 Dim: 979 + Iter: 79 -11.53111498 -11.45094785 -11.43213725 -11.38212242 -11.37941123 -11.37265625 -11.37090116 -11.37086421 -11.37081605 -11.36060238 Dim: 979 + Iter: 80 -11.53111498 -11.45094785 -11.43233921 -11.38212242 -11.37941206 -11.37271262 -11.37090127 -11.37086452 -11.37081611 -11.36060239 Dim: 979 + Iter: 81 -11.53111498 -11.45094785 -11.43253990 -11.38212243 -11.37941290 -11.37276864 -11.37090137 -11.37086481 -11.37081618 -11.36060239 Dim: 979 + Iter: 82 -11.53111498 -11.45094786 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-11.37941374 -11.37282429 -11.37090147 -11.37086510 -11.37081624 -11.36060240 Dim: 979 + Iter: 82 -11.53111498 -11.45094786 -11.43293719 -11.38212244 -11.37941459 -11.37287960 -11.37090157 -11.37086537 -11.37081629 -11.36060241 Dim: 979 + Iter: 83 -11.53111498 -11.45094786 -11.43313375 -11.38212245 -11.37941544 -11.37293453 -11.37090167 -11.37086563 -11.37081635 -11.36060242 Dim: 979 + Iter: 84 -11.53111499 -11.45094786 -11.43332912 -11.38212245 -11.37941629 -11.37298912 -11.37090176 -11.37086588 -11.37081641 -11.36060243 Dim: 979 + Iter: 85 -11.53111499 -11.45094786 -11.43352299 -11.38212246 -11.37941715 -11.37304334 -11.37090186 -11.37086613 -11.37081646 -11.36060243 Dim: 979 + Iter: 86 -11.53111499 -11.45094786 -11.43371569 -11.38212247 -11.37941801 -11.37309722 -11.37090195 -11.37086637 -11.37081652 -11.36060244 Dim: 979 + Iter: 87 -11.53111499 -11.45094786 -11.43390687 -11.38212247 -11.37941888 -11.37315073 -11.37090204 -11.37086659 -11.37081657 -11.36060245 Dim: 979 + Iter: 88 -11.53111499 -11.45094786 -11.43409688 -11.38212248 -11.37941976 -11.37320391 -11.37090213 -11.37086681 -11.37081662 -11.36060246 Dim: 979 + Iter: 89 -11.53111499 -11.45094786 -11.43428537 -11.38212248 -11.37942063 -11.37325672 -11.37090222 -11.37086702 -11.37081667 -11.36060246 Dim: 979 + Iter: 90 -11.53111499 -11.45094786 -11.43447271 -11.38212249 -11.37942152 -11.37330920 -11.37090230 -11.37086722 -11.37081672 -11.36060247 Dim: 979 + Iter: 91 -11.53111499 -11.45094786 -11.43465851 -11.38212250 -11.37942240 -11.37336131 -11.37090238 -11.37086742 -11.37081677 -11.36060248 Dim: 979 + Iter: 92 -11.53111499 -11.45094786 -11.43484315 -11.38212250 -11.37942329 -11.37341311 -11.37090246 -11.37086761 -11.37081681 -11.36060249 Dim: 979 + Iter: 93 -11.53111499 -11.45094786 -11.43502627 -11.38212251 -11.37942419 -11.37346453 -11.37090254 -11.37086780 -11.37081686 -11.36060249 Dim: 979 + Iter: 94 -11.53111499 -11.45094786 -11.43520823 -11.38212251 -11.37942509 -11.37351564 -11.37090262 -11.37086798 -11.37081691 -11.36060250 Dim: 979 + Iter: 95 -11.53111499 -11.45094786 -11.43538866 -11.38212252 -11.37942600 -11.37356639 -11.37090270 -11.37086815 -11.37081695 -11.36060251 Dim: 979 + Iter: 96 -11.53111499 -11.45094786 -11.43556793 -11.38212253 -11.37942691 -11.37361682 -11.37090277 -11.37086832 -11.37081699 -11.36060252 Dim: 979 + Iter: 97 -11.53111499 -11.45094786 -11.43574568 -11.38212253 -11.37942782 -11.37366689 -11.37090285 -11.37086848 -11.37081703 -11.36060253 Dim: 979 + Iter: 98 -11.53111499 -11.45094787 -11.43592226 -11.38212254 -11.37942874 -11.37371665 -11.37090292 -11.37086864 -11.37081707 -11.36060253 Dim: 979 + Iter: 99 -11.53111499 -11.45094787 -11.43609732 -11.38212254 -11.37942967 -11.37376606 -11.37090299 -11.37086879 -11.37081711 -11.36060254 Dim: 979 + Iter: 100 -11.53111499 -11.45094787 -11.43627122 -11.38212255 -11.37943060 -11.37381516 -11.37090306 -11.37086895 -11.37081715 -11.36060255 Dim: 979 + ───────────────────────────────────────────────────────────────────────── + Time Allocations + ─────────────────────── ──────────────────────── + Tot / % measured: 311s / 91.6% 246GiB / 95.3% + + Section ncalls time %tot avg alloc %tot avg + ───────────────────────────────────────────────────────────────────────── + FOIS 100 133s 46.7% 1.33s 127GiB 54.2% 1.27GiB + PT1 100 95.1s 33.4% 951ms 74.5GiB 31.8% 763MiB + CI big 100 52.5s 18.5% 525ms 29.7GiB 12.7% 305MiB + compress 200 1.77s 0.6% 8.83ms 1.25GiB 0.5% 6.41MiB + S2 100 1.10s 0.4% 11.0ms 1.06GiB 0.4% 10.8MiB + add 100 1.06s 0.4% 10.6ms 851MiB 0.4% 8.51MiB + project 100 54.3ms 0.0% 543μs 58.8MiB 0.0% 602KiB + s2 extension 100 65.8μs 0.0% 658ns 0.00B 0.0% 0.00B + ───────────────────────────────────────────────────────────────────────── + ==================================================================| diff --git a/examples/tetracene_dimer/spt_direct2.out b/examples/tetracene_dimer/spt_direct2.out new file mode 100644 index 0000000..720bd23 --- /dev/null +++ b/examples/tetracene_dimer/spt_direct2.out @@ -0,0 +1,19642 @@ +IDX001:DIM4096:001|002|003|004|005|006| +IDX002:DIM4096:007|008|009|010|011|012| +2-element Vector{Tuple{Int64, Int64}}: + (3, 3) + (3, 3)IDX001:DIM4096:001|002|003|004|005|006| + Number of embedded electrons a,b: 3.000000 3.000000 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 6 Dimension: 1 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 0 Dimension: 1 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + State 1 Energy: -3.61781735 S2: 0.75000000 + State 2 Energy: -3.60973981 S2: 0.75000000 + State 3 Energy: -3.55278414 S2: 3.75000000 + State 4 Energy: -3.52483355 S2: 0.75000000 + State 5 Energy: -3.52263033 S2: 0.75000000 + State 6 Energy: -3.50571900 S2: 0.75000000 + State 7 Energy: -3.48145825 S2: 0.75000000 + State 8 Energy: -3.44569190 S2: 3.75000000 + State 9 Energy: -3.42038575 S2: 0.75000000 + State 10 Energy: -3.41717245 S2: 0.75000000 + State 11 Energy: -3.41568839 S2: 0.75000000 + State 12 Energy: -3.39856506 S2: 0.75000000 + State 13 Energy: -3.38975498 S2: 0.75000000 + State 14 Energy: -3.38920247 S2: 3.75000000 + State 15 Energy: -3.38732755 S2: 0.75000000 + State 16 Energy: -3.36375289 S2: 3.75000000 + State 17 Energy: -3.35364268 S2: 0.75000000 + State 18 Energy: -3.34483821 S2: 0.75000000 + State 19 Energy: -3.34415106 S2: 0.75000000 + State 20 Energy: -3.34200253 S2: 3.75000000 + State 21 Energy: -3.32463229 S2: 3.75000000 + State 22 Energy: -3.31941728 S2: 0.75000000 + State 23 Energy: -3.31522555 S2: 0.75000000 + State 24 Energy: -3.31505709 S2: 0.75000000 + State 25 Energy: -3.30796019 S2: 0.75000000 + State 26 Energy: -3.30072199 S2: 3.75000000 + State 27 Energy: -3.29349155 S2: 0.75000000 + State 28 Energy: -3.29117333 S2: 3.75000000 + State 29 Energy: -3.27889538 S2: 0.75000000 + State 30 Energy: -3.26946247 S2: 0.75000000 + State 31 Energy: -3.24732391 S2: 0.75000000 + State 32 Energy: -3.24427309 S2: 3.75000000 + State 33 Energy: -3.24030270 S2: 3.75000000 + State 34 Energy: -3.22173598 S2: 0.75000000 + State 35 Energy: -3.21200030 S2: 0.75000000 + State 36 Energy: -3.20998362 S2: 0.75000000 + State 37 Energy: -3.20945000 S2: 0.75000000 + State 38 Energy: -3.20602485 S2: 0.75000000 + State 39 Energy: -3.19637493 S2: 0.75000000 + State 40 Energy: -3.19226889 S2: 0.75000000 + State 41 Energy: -3.18534674 S2: 0.75000000 + State 42 Energy: -3.18216012 S2: 0.75000000 + State 43 Energy: -3.17775827 S2: 0.75000000 + State 44 Energy: -3.17463404 S2: 3.75000000 + State 45 Energy: -3.16758287 S2: 0.75000000 + State 46 Energy: -3.15491195 S2: 3.75000000 + State 47 Energy: -3.14045771 S2: 3.75000000 + State 48 Energy: -3.13510205 S2: 0.75000000 + State 49 Energy: -3.13101440 S2: 3.75000000 + State 50 Energy: -3.12527177 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + State 1 Energy: -3.04947170 S2: 0.75000000 + State 2 Energy: -3.03444035 S2: 0.75000000 + State 3 Energy: -2.99638284 S2: 3.75000000 + State 4 Energy: -2.96927310 S2: 0.75000000 + State 5 Energy: -2.96533131 S2: 0.75000000 + State 6 Energy: -2.92962057 S2: 0.75000000 + State 7 Energy: -2.91751359 S2: 0.75000000 + State 8 Energy: -2.88383921 S2: 3.75000000 + State 9 Energy: -2.86551488 S2: 0.75000000 + State 10 Energy: -2.86382878 S2: 0.75000000 + State 11 Energy: -2.85058355 S2: 0.75000000 + State 12 Energy: -2.83263872 S2: 0.75000000 + State 13 Energy: -2.82707425 S2: 0.75000000 + State 14 Energy: -2.81818966 S2: 3.75000000 + State 15 Energy: -2.80845879 S2: 0.75000000 + State 16 Energy: -2.80752327 S2: 3.75000000 + State 17 Energy: -2.79051317 S2: 0.75000000 + State 18 Energy: -2.77983412 S2: 0.75000000 + State 19 Energy: -2.77735355 S2: 3.75000000 + State 20 Energy: -2.77535615 S2: 0.75000000 + State 21 Energy: -2.76423484 S2: 3.75000000 + State 22 Energy: -2.75564249 S2: 0.75000000 + State 23 Energy: -2.74774111 S2: 0.75000000 + State 24 Energy: -2.73628118 S2: 0.75000000 + State 25 Energy: -2.73259070 S2: 3.75000000 + State 26 Energy: -2.72949185 S2: 3.75000000 + State 27 Energy: -2.72791995 S2: 0.75000000 + State 28 Energy: -2.72555083 S2: 0.75000000 + State 29 Energy: -2.71098512 S2: 0.75000000 + State 30 Energy: -2.70556947 S2: 0.75000000 + State 31 Energy: -2.68653102 S2: 0.75000000 + State 32 Energy: -2.68198289 S2: 3.75000000 + State 33 Energy: -2.67521714 S2: 3.75000000 + State 34 Energy: -2.66053428 S2: 0.75000000 + State 35 Energy: -2.65322480 S2: 0.75000000 + State 36 Energy: -2.65218982 S2: 0.75000000 + State 37 Energy: -2.64652350 S2: 0.75000000 + State 38 Energy: -2.64162787 S2: 0.75000000 + State 39 Energy: -2.63546305 S2: 0.75000000 + State 40 Energy: -2.63154588 S2: 0.75000000 + State 41 Energy: -2.62163319 S2: 0.75000000 + State 42 Energy: -2.61160426 S2: 3.75000000 + State 43 Energy: -2.61116785 S2: 0.75000000 + State 44 Energy: -2.60704851 S2: 0.75000000 + State 45 Energy: -2.60212156 S2: 0.75000000 + State 46 Energy: -2.58870489 S2: 3.75000000 + State 47 Energy: -2.56874048 S2: 0.75000000 + State 48 Energy: -2.56796539 S2: 3.75000000 + State 49 Energy: -2.56178683 S2: 0.75000000 + State 50 Energy: -2.55962088 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + State 1 Energy: -3.63660146 S2: 2.00000000 + State 2 Energy: -3.61737232 S2: 2.00000000 + State 3 Energy: -3.54193644 S2: 2.00000000 + State 4 Energy: -3.52188510 S2: 2.00000000 + State 5 Energy: -3.51355694 S2: 2.00000000 + State 6 Energy: -3.49557589 S2: 6.00000000 + State 7 Energy: -3.45726721 S2: 2.00000000 + State 8 Energy: -3.45693838 S2: 2.00000000 + State 9 Energy: -3.44007893 S2: 2.00000000 + State 10 Energy: -3.43739155 S2: 2.00000000 + State 11 Energy: -3.43078008 S2: 6.00000000 + State 12 Energy: -3.42513169 S2: 2.00000000 + State 13 Energy: -3.41306833 S2: 2.00000000 + State 14 Energy: -3.40280860 S2: 2.00000000 + State 15 Energy: -3.40186016 S2: 2.00000000 + State 16 Energy: -3.39246855 S2: 6.00000000 + State 17 Energy: -3.37652365 S2: 2.00000000 + State 18 Energy: -3.37484963 S2: 2.00000000 + State 19 Energy: -3.36996723 S2: 2.00000000 + State 20 Energy: -3.35861673 S2: 2.00000000 + State 21 Energy: -3.34642676 S2: 2.00000000 + State 22 Energy: -3.34460150 S2: 2.00000000 + State 23 Energy: -3.33673482 S2: 2.00000000 + State 24 Energy: -3.33146992 S2: 2.00000000 + State 25 Energy: -3.33110617 S2: 2.00000000 + State 26 Energy: -3.30854593 S2: 2.00000000 + State 27 Energy: -3.30759898 S2: 2.00000000 + State 28 Energy: -3.29988922 S2: 6.00000000 + State 29 Energy: -3.29958606 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + State 1 Energy: -4.13763485 S2: 3.75000000 + State 2 Energy: -4.13185832 S2: 3.75000000 + State 3 Energy: -4.07038486 S2: 3.75000000 + State 4 Energy: -4.06568722 S2: 3.75000000 + State 5 Energy: -4.05774860 S2: 3.75000000 + State 6 Energy: -4.04235624 S2: 3.75000000 + State 7 Energy: -3.99697941 S2: 3.75000000 + State 8 Energy: -3.97549549 S2: 3.75000000 + State 9 Energy: -3.95734319 S2: 3.75000000 + State 10 Energy: -3.95201384 S2: 3.75000000 + State 11 Energy: -3.94848348 S2: 3.75000000 + State 12 Energy: -3.94216507 S2: 8.75000000 + State 13 Energy: -3.94196546 S2: 8.75000000 + State 14 Energy: -3.93721441 S2: 3.75000000 + State 15 Energy: -3.92924729 S2: 3.75000000 + State 16 Energy: -3.88781884 S2: 3.75000000 + State 17 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + State 1 Energy: -3.85902011 S2: 6.00000000 + State 2 Energy: -3.80487600 S2: 6.00000000 + State 3 Energy: -3.76571384 S2: 6.00000000 + State 4 Energy: -3.67927266 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + State 1 Energy: -3.63660146 S2: 2.00000000 + State 2 Energy: -3.61737232 S2: 2.00000000 + State 3 Energy: -3.54193644 S2: 2.00000000 + State 4 Energy: -3.52188510 S2: 2.00000000 + State 5 Energy: -3.51355694 S2: 2.00000000 + State 6 Energy: -3.49557589 S2: 6.00000000 + State 7 Energy: -3.45726721 S2: 2.00000000 + State 8 Energy: -3.45693838 S2: 2.00000000 + State 9 Energy: -3.44007893 S2: 2.00000000 + State 10 Energy: -3.43739155 S2: 2.00000000 + State 11 Energy: -3.43078008 S2: 6.00000000 + State 12 Energy: -3.42513169 S2: 2.00000000 + State 13 Energy: -3.41306833 S2: 2.00000000 + State 14 Energy: -3.40280860 S2: 2.00000000 + State 15 Energy: -3.40186016 S2: 2.00000000 + State 16 Energy: -3.39246855 S2: 6.00000000 + State 17 Energy: -3.37652365 S2: 2.00000000 + State 18 Energy: -3.37484963 S2: 2.00000000 + State 19 Energy: -3.36996723 S2: 2.00000000 + State 20 Energy: -3.35861673 S2: 2.00000000 + State 21 Energy: -3.34642676 S2: 2.00000000 + State 22 Energy: -3.34460150 S2: 2.00000000 + State 23 Energy: -3.33673482 S2: 2.00000000 + State 24 Energy: -3.33146992 S2: 2.00000000 + State 25 Energy: -3.33110617 S2: 2.00000000 + State 26 Energy: -3.30854593 S2: 2.00000000 + State 27 Energy: -3.30759898 S2: 2.00000000 + State 28 Energy: -3.29988922 S2: 6.00000000 + State 29 Energy: -3.29958606 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + State 1 Energy: -2.99638284 S2: 3.75000000 + State 2 Energy: -2.88383921 S2: 3.75000000 + State 3 Energy: -2.81818966 S2: 3.75000000 + State 4 Energy: -2.80752327 S2: 3.75000000 + State 5 Energy: -2.77735355 S2: 3.75000000 + State 6 Energy: -2.76423484 S2: 3.75000000 + State 7 Energy: -2.73259070 S2: 3.75000000 + State 8 Energy: -2.72949185 S2: 3.75000000 + State 9 Energy: -2.68198289 S2: 3.75000000 + State 10 Energy: -2.67521714 S2: 3.75000000 + State 11 Energy: -2.61160426 S2: 3.75000000 + State 12 Energy: -2.58870489 S2: 3.75000000 + State 13 Energy: -2.56796539 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + State 1 Energy: -3.95868205 S2: 3.75000000 + State 2 Energy: -3.94573245 S2: 3.75000000 + State 3 Energy: -3.88118144 S2: 3.75000000 + State 4 Energy: -3.87760397 S2: 3.75000000 + State 5 Energy: -3.87057065 S2: 3.75000000 + State 6 Energy: -3.85258208 S2: 3.75000000 + State 7 Energy: -3.80858329 S2: 3.75000000 + State 8 Energy: -3.79381251 S2: 3.75000000 + State 9 Energy: -3.77079448 S2: 3.75000000 + State 10 Energy: -3.76378165 S2: 3.75000000 + State 11 Energy: -3.76142468 S2: 8.75000000 + State 12 Energy: -3.76113523 S2: 8.75000000 + State 13 Energy: -3.75556908 S2: 3.75000000 + State 14 Energy: -3.74385777 S2: 3.75000000 + State 15 Energy: -3.73541616 S2: 3.75000000 + State 16 Energy: -3.70291816 S2: 3.75000000 + State 17 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + State 1 Energy: -3.55278414 S2: 3.75000000 + State 2 Energy: -3.44569190 S2: 3.75000000 + State 3 Energy: -3.38920247 S2: 3.75000000 + State 4 Energy: -3.36375289 S2: 3.75000000 + State 5 Energy: -3.34200253 S2: 3.75000000 + State 6 Energy: -3.32463229 S2: 3.75000000 + State 7 Energy: -3.30072199 S2: 3.75000000 + State 8 Energy: -3.29117333 S2: 3.75000000 + State 9 Energy: -3.24427309 S2: 3.75000000 + State 10 Energy: -3.24030270 S2: 3.75000000 + State 11 Energy: -3.17463404 S2: 3.75000000 + State 12 Energy: -3.15491195 S2: 3.75000000 + State 13 Energy: -3.14045771 S2: 3.75000000 + State 14 Energy: -3.13101440 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + State 1 Energy: -3.49557589 S2: 6.00000000 + State 2 Energy: -3.43078008 S2: 6.00000000 + State 3 Energy: -3.39246855 S2: 6.00000000 + State 4 Energy: -3.29988922 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + State 1 Energy: -3.85902011 S2: 6.00000000 + State 2 Energy: -3.80487600 S2: 6.00000000 + State 3 Energy: -3.76571384 S2: 6.00000000 + State 4 Energy: -3.67927266 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + State 1 Energy: -3.49557589 S2: 6.00000000 + State 2 Energy: -3.43078008 S2: 6.00000000 + State 3 Energy: -3.39246855 S2: 6.00000000 + State 4 Energy: -3.29988922 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + State 1 Energy: -4.09019687 S2: 0.75000000 + State 2 Energy: -4.01798078 S2: 0.75000000 + State 3 Energy: -4.01233006 S2: 0.75000000 + State 4 Energy: -3.98702773 S2: 0.75000000 + State 5 Energy: -3.95868205 S2: 3.75000000 + State 6 Energy: -3.94573245 S2: 3.75000000 + State 7 Energy: -3.91593733 S2: 0.75000000 + State 8 Energy: -3.91293987 S2: 0.75000000 + State 9 Energy: -3.88940976 S2: 0.75000000 + State 10 Energy: -3.88838490 S2: 0.75000000 + State 11 Energy: -3.88118144 S2: 3.75000000 + State 12 Energy: -3.87760397 S2: 3.75000000 + State 13 Energy: -3.87057065 S2: 3.75000000 + State 14 Energy: -3.85258208 S2: 3.75000000 + State 15 Energy: -3.84564729 S2: 0.75000000 + State 16 Energy: -3.84476554 S2: 0.75000000 + State 17 Energy: -3.83813666 S2: 0.75000000 + State 18 Energy: 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Energy: -2.72555083 S2: 0.75000000 + State 29 Energy: -2.71098512 S2: 0.75000000 + State 30 Energy: -2.70556947 S2: 0.75000000 + State 31 Energy: -2.68653102 S2: 0.75000000 + State 32 Energy: -2.68198289 S2: 3.75000000 + State 33 Energy: -2.67521714 S2: 3.75000000 + State 34 Energy: -2.66053428 S2: 0.75000000 + State 35 Energy: -2.65322480 S2: 0.75000000 + State 36 Energy: -2.65218982 S2: 0.75000000 + State 37 Energy: -2.64652350 S2: 0.75000000 + State 38 Energy: -2.64162787 S2: 0.75000000 + State 39 Energy: -2.63546305 S2: 0.75000000 + State 40 Energy: -2.63154588 S2: 0.75000000 + State 41 Energy: -2.62163319 S2: 0.75000000 + State 42 Energy: -2.61160426 S2: 3.75000000 + State 43 Energy: -2.61116785 S2: 0.75000000 + State 44 Energy: -2.60704851 S2: 0.75000000 + State 45 Energy: -2.60212156 S2: 0.75000000 + State 46 Energy: -2.58870489 S2: 3.75000000 + State 47 Energy: -2.56874048 S2: 0.75000000 + State 48 Energy: -2.56796539 S2: 3.75000000 + State 49 Energy: -2.56178683 S2: 0.75000000 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2.00000000 + State 26 Energy: -3.39246855 S2: 6.00000000 + State 27 Energy: -3.38806372 S2: 0.00000000 + State 28 Energy: -3.38205388 S2: 0.00000000 + State 29 Energy: -3.37793057 S2: 0.00000000 + State 30 Energy: -3.37652365 S2: 2.00000000 + State 31 Energy: -3.37484963 S2: 2.00000000 + State 32 Energy: -3.36996723 S2: 2.00000000 + State 33 Energy: -3.35861673 S2: 2.00000000 + State 34 Energy: -3.34642676 S2: 2.00000000 + State 35 Energy: -3.34460150 S2: 2.00000000 + State 36 Energy: -3.33673482 S2: 2.00000000 + State 37 Energy: -3.33619517 S2: 0.00000000 + State 38 Energy: -3.33546183 S2: 0.00000000 + State 39 Energy: -3.33340943 S2: 0.00000000 + State 40 Energy: -3.33146992 S2: 2.00000000 + State 41 Energy: -3.33110617 S2: 2.00000000 + State 42 Energy: -3.31774104 S2: -0.00000000 + State 43 Energy: -3.31466699 S2: 0.00000000 + State 44 Energy: -3.30867126 S2: 0.00000000 + State 45 Energy: -3.30854593 S2: 2.00000000 + State 46 Energy: -3.30821139 S2: -0.00000000 + State 47 Energy: 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8.75000000 + State 37 Energy: -3.94099358 S2: 0.75000000 + State 38 Energy: -3.93721441 S2: 3.75000000 + State 39 Energy: -3.93439683 S2: 0.75000000 + State 40 Energy: -3.93157040 S2: 0.75000000 + State 41 Energy: -3.92924729 S2: 3.75000000 + State 42 Energy: -3.92157351 S2: 0.75000000 + State 43 Energy: -3.92079761 S2: 0.75000000 + State 44 Energy: -3.91498096 S2: 0.75000000 + State 45 Energy: -3.91188891 S2: 0.75000000 + State 46 Energy: -3.89995310 S2: 0.75000000 + State 47 Energy: -3.89701132 S2: 0.75000000 + State 48 Energy: -3.89610723 S2: 0.75000000 + State 49 Energy: -3.88781884 S2: 3.75000000 + State 50 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + State 1 Energy: -4.09019687 S2: 0.75000000 + State 2 Energy: -4.01798078 S2: 0.75000000 + State 3 Energy: -4.01233006 S2: 0.75000000 + State 4 Energy: -3.98702773 S2: 0.75000000 + State 5 Energy: -3.95868205 S2: 3.75000000 + State 6 Energy: -3.94573245 S2: 3.75000000 + State 7 Energy: -3.91593733 S2: 0.75000000 + State 8 Energy: -3.91293987 S2: 0.75000000 + State 9 Energy: -3.88940976 S2: 0.75000000 + State 10 Energy: -3.88838490 S2: 0.75000000 + State 11 Energy: -3.88118144 S2: 3.75000000 + State 12 Energy: -3.87760397 S2: 3.75000000 + State 13 Energy: -3.87057065 S2: 3.75000000 + State 14 Energy: -3.85258208 S2: 3.75000000 + State 15 Energy: -3.84564729 S2: 0.75000000 + State 16 Energy: -3.84476554 S2: 0.75000000 + State 17 Energy: -3.83813666 S2: 0.75000000 + State 18 Energy: -3.83169924 S2: 0.75000000 + State 19 Energy: -3.82850924 S2: 0.75000000 + State 20 Energy: -3.82816505 S2: 0.75000000 + State 21 Energy: -3.81228885 S2: 0.75000000 + State 22 Energy: -3.80858329 S2: 3.75000000 + State 23 Energy: -3.79879602 S2: 0.75000000 + State 24 Energy: -3.79597687 S2: 0.75000000 + State 25 Energy: -3.79509479 S2: 0.75000000 + State 26 Energy: -3.79381251 S2: 3.75000000 + State 27 Energy: -3.78644218 S2: 0.75000000 + State 28 Energy: -3.78343887 S2: 0.75000000 + State 29 Energy: -3.77079448 S2: 3.75000000 + State 30 Energy: -3.76890960 S2: 0.75000000 + State 31 Energy: -3.76378165 S2: 3.75000000 + State 32 Energy: -3.76142468 S2: 8.75000000 + State 33 Energy: -3.76113523 S2: 8.75000000 + State 34 Energy: -3.76011767 S2: 0.75000000 + State 35 Energy: -3.75826356 S2: 0.75000000 + State 36 Energy: -3.75556908 S2: 3.75000000 + State 37 Energy: -3.75504563 S2: 0.75000000 + State 38 Energy: -3.74686465 S2: 0.75000000 + State 39 Energy: -3.74642689 S2: 0.75000000 + State 40 Energy: -3.74385777 S2: 3.75000000 + State 41 Energy: -3.74005050 S2: 0.75000000 + State 42 Energy: -3.73541616 S2: 3.75000000 + State 43 Energy: -3.73097700 S2: 0.75000000 + State 44 Energy: -3.73066362 S2: 0.75000000 + State 45 Energy: -3.72915171 S2: 0.75000000 + State 46 Energy: -3.71391376 S2: 0.75000000 + State 47 Energy: -3.71153031 S2: 0.75000000 + State 48 Energy: -3.70502669 S2: 0.75000000 + State 49 Energy: -3.70291816 S2: 3.75000000 + State 50 Energy: -3.69986919 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + State 1 Energy: -4.06959705 S2: 0.00000000 + State 2 Energy: -4.00719907 S2: 2.00000000 + State 3 Energy: -3.99741634 S2: 2.00000000 + State 4 Energy: -3.98505785 S2: -0.00000000 + State 5 Energy: -3.94592836 S2: 0.00000000 + State 6 Energy: -3.90973116 S2: 2.00000000 + State 7 Energy: -3.89857425 S2: 2.00000000 + State 8 Energy: -3.89513366 S2: 2.00000000 + State 9 Energy: -3.89507633 S2: 0.00000000 + State 10 Energy: -3.88423911 S2: 0.00000000 + State 11 Energy: -3.87863987 S2: -0.00000000 + State 12 Energy: -3.86590842 S2: -0.00000000 + State 13 Energy: -3.85902011 S2: 6.00000000 + State 14 Energy: -3.84779776 S2: 0.00000000 + State 15 Energy: -3.83460060 S2: 2.00000000 + State 16 Energy: -3.83420325 S2: 2.00000000 + State 17 Energy: -3.82226446 S2: 2.00000000 + State 18 Energy: -3.81537614 S2: 2.00000000 + State 19 Energy: -3.81504166 S2: -0.00000000 + State 20 Energy: -3.80487600 S2: 6.00000000 + State 21 Energy: -3.80081062 S2: 2.00000000 + State 22 Energy: -3.79607162 S2: -0.00000000 + State 23 Energy: -3.79377357 S2: 2.00000000 + State 24 Energy: -3.78370942 S2: 2.00000000 + State 25 Energy: -3.77049122 S2: 2.00000000 + State 26 Energy: -3.76760468 S2: -0.00000000 + State 27 Energy: -3.76572669 S2: -0.00000000 + State 28 Energy: -3.76571384 S2: 6.00000000 + State 29 Energy: -3.75516485 S2: 2.00000000 + State 30 Energy: -3.75233882 S2: 2.00000000 + State 31 Energy: -3.75201280 S2: 0.00000000 + State 32 Energy: -3.74332985 S2: 2.00000000 + State 33 Energy: -3.73807596 S2: 2.00000000 + State 34 Energy: -3.71964963 S2: 2.00000000 + State 35 Energy: -3.71530669 S2: 0.00000000 + State 36 Energy: -3.71380577 S2: 2.00000000 + State 37 Energy: -3.71271093 S2: 2.00000000 + State 38 Energy: -3.71164831 S2: 0.00000000 + State 39 Energy: -3.70989421 S2: 2.00000000 + State 40 Energy: -3.70617004 S2: 0.00000000 + State 41 Energy: -3.70445880 S2: 2.00000000 + State 42 Energy: -3.68906306 S2: 0.00000000 + State 43 Energy: -3.68843249 S2: -0.00000000 + State 44 Energy: -3.68693954 S2: 2.00000000 + State 45 Energy: -3.68233271 S2: -0.00000000 + State 46 Energy: -3.68013936 S2: -0.00000000 + State 47 Energy: -3.67927266 S2: 6.00000000 + State 48 Energy: -3.67812094 S2: 0.00000000 + State 49 Energy: -3.67714940 S2: 2.00000000 + State 50 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + State 1 Energy: -4.00719907 S2: 2.00000000 + State 2 Energy: -3.99741634 S2: 2.00000000 + State 3 Energy: -3.90973116 S2: 2.00000000 + State 4 Energy: -3.89857425 S2: 2.00000000 + State 5 Energy: -3.89513366 S2: 2.00000000 + State 6 Energy: -3.85902011 S2: 6.00000000 + State 7 Energy: -3.83460060 S2: 2.00000000 + State 8 Energy: -3.83420325 S2: 2.00000000 + State 9 Energy: -3.82226446 S2: 2.00000000 + State 10 Energy: -3.81537614 S2: 2.00000000 + State 11 Energy: -3.80487600 S2: 6.00000000 + State 12 Energy: -3.80081062 S2: 2.00000000 + State 13 Energy: -3.79377357 S2: 2.00000000 + State 14 Energy: -3.78370942 S2: 2.00000000 + State 15 Energy: -3.77049122 S2: 2.00000000 + State 16 Energy: -3.76571384 S2: 6.00000000 + State 17 Energy: -3.75516485 S2: 2.00000000 + State 18 Energy: -3.75233882 S2: 2.00000000 + State 19 Energy: -3.74332985 S2: 2.00000000 + State 20 Energy: -3.73807596 S2: 2.00000000 + State 21 Energy: -3.71964963 S2: 2.00000000 + State 22 Energy: -3.71380577 S2: 2.00000000 + State 23 Energy: -3.71271093 S2: 2.00000000 + State 24 Energy: -3.70989421 S2: 2.00000000 + State 25 Energy: -3.70445880 S2: 2.00000000 + State 26 Energy: -3.68693954 S2: 2.00000000 + State 27 Energy: -3.67927266 S2: 6.00000000 + State 28 Energy: -3.67714940 S2: 2.00000000 + State 29 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + State 1 Energy: -4.24377780 S2: 2.00000000 + State 2 Energy: -4.17502636 S2: 2.00000000 + State 3 Energy: -4.15342929 S2: 2.00000000 + State 4 Energy: -4.14416529 S2: 2.00000000 + State 5 Energy: -4.10349984 S2: 2.00000000 + State 6 Energy: -4.10113291 S2: 2.00000000 + State 7 Energy: -4.07583164 S2: 2.00000000 + State 8 Energy: -4.07307443 S2: 2.00000000 + State 9 Energy: -4.05782878 S2: 2.00000000 + State 10 Energy: -4.05725655 S2: 2.00000000 + State 11 Energy: -4.05285303 S2: 6.00000000 + State 12 Energy: -4.04931800 S2: 2.00000000 + State 13 Energy: -4.03054224 S2: 6.00000000 + State 14 Energy: -4.02368965 S2: 6.00000000 + State 15 Energy: -4.01608633 S2: 2.00000000 + State 16 Energy: -4.01394554 S2: 6.00000000 + State 17 Energy: -4.00534777 S2: 2.00000000 + State 18 Energy: -3.98904409 S2: 2.00000000 + State 19 Energy: -3.97312199 S2: 6.00000000 + State 20 Energy: -3.96804132 S2: 2.00000000 + State 21 Energy: -3.96325994 S2: 2.00000000 + State 22 Energy: -3.96180280 S2: 2.00000000 + State 23 Energy: -3.96079196 S2: 2.00000000 + State 24 Energy: -3.95430934 S2: 2.00000000 + State 25 Energy: -3.94182863 S2: 6.00000000 + State 26 Energy: -3.94083422 S2: 2.00000000 + State 27 Energy: -3.92584294 S2: 2.00000000 + State 28 Energy: -3.92512627 S2: 2.00000000 + State 29 Energy: -3.92342564 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + State 1 Energy: -4.13763485 S2: 3.75000000 + State 2 Energy: -4.13185832 S2: 3.75000000 + State 3 Energy: -4.07038486 S2: 3.75000000 + State 4 Energy: -4.06568722 S2: 3.75000000 + State 5 Energy: -4.05774860 S2: 3.75000000 + State 6 Energy: -4.04235624 S2: 3.75000000 + State 7 Energy: -3.99697941 S2: 3.75000000 + State 8 Energy: -3.97549549 S2: 3.75000000 + State 9 Energy: -3.95734319 S2: 3.75000000 + State 10 Energy: -3.95201384 S2: 3.75000000 + State 11 Energy: -3.94848348 S2: 3.75000000 + State 12 Energy: -3.94216507 S2: 8.75000000 + State 13 Energy: -3.94196546 S2: 8.75000000 + State 14 Energy: -3.93721441 S2: 3.75000000 + State 15 Energy: -3.92924729 S2: 3.75000000 + State 16 Energy: -3.88781884 S2: 3.75000000 + State 17 Energy: -3.88682007 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + State 1 Energy: -3.55278414 S2: 3.75000000 + State 2 Energy: -3.44569190 S2: 3.75000000 + State 3 Energy: -3.38920247 S2: 3.75000000 + State 4 Energy: -3.36375289 S2: 3.75000000 + State 5 Energy: -3.34200253 S2: 3.75000000 + State 6 Energy: -3.32463229 S2: 3.75000000 + State 7 Energy: -3.30072199 S2: 3.75000000 + State 8 Energy: -3.29117333 S2: 3.75000000 + State 9 Energy: -3.24427309 S2: 3.75000000 + State 10 Energy: -3.24030270 S2: 3.75000000 + State 11 Energy: -3.17463404 S2: 3.75000000 + State 12 Energy: -3.15491195 S2: 3.75000000 + State 13 Energy: -3.14045771 S2: 3.75000000 + State 14 Energy: -3.13101440 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + State 1 Energy: -3.94216507 S2: 8.75000000 + State 2 Energy: -3.94196546 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + State 1 Energy: -4.00719907 S2: 2.00000000 + State 2 Energy: -3.99741634 S2: 2.00000000 + State 3 Energy: -3.90973116 S2: 2.00000000 + State 4 Energy: -3.89857425 S2: 2.00000000 + State 5 Energy: -3.89513366 S2: 2.00000000 + State 6 Energy: -3.85902011 S2: 6.00000000 + State 7 Energy: -3.83460060 S2: 2.00000000 + State 8 Energy: -3.83420325 S2: 2.00000000 + State 9 Energy: -3.82226446 S2: 2.00000000 + State 10 Energy: -3.81537614 S2: 2.00000000 + State 11 Energy: -3.80487600 S2: 6.00000000 + State 12 Energy: -3.80081062 S2: 2.00000000 + State 13 Energy: -3.79377357 S2: 2.00000000 + State 14 Energy: -3.78370942 S2: 2.00000000 + State 15 Energy: -3.77049122 S2: 2.00000000 + State 16 Energy: -3.76571384 S2: 6.00000000 + State 17 Energy: -3.75516485 S2: 2.00000000 + State 18 Energy: -3.75233882 S2: 2.00000000 + State 19 Energy: -3.74332985 S2: 2.00000000 + State 20 Energy: -3.73807596 S2: 2.00000000 + State 21 Energy: -3.71964963 S2: 2.00000000 + State 22 Energy: -3.71380577 S2: 2.00000000 + State 23 Energy: -3.71271093 S2: 2.00000000 + State 24 Energy: -3.70989421 S2: 2.00000000 + State 25 Energy: -3.70445880 S2: 2.00000000 + State 26 Energy: -3.68693954 S2: 2.00000000 + State 27 Energy: -3.67927266 S2: 6.00000000 + State 28 Energy: -3.67714940 S2: 2.00000000 + State 29 Energy: -3.67682537 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + State 1 Energy: -2.99638284 S2: 3.75000000 + State 2 Energy: -2.88383921 S2: 3.75000000 + State 3 Energy: -2.81818966 S2: 3.75000000 + State 4 Energy: -2.80752327 S2: 3.75000000 + State 5 Energy: -2.77735355 S2: 3.75000000 + State 6 Energy: -2.76423484 S2: 3.75000000 + State 7 Energy: -2.73259070 S2: 3.75000000 + State 8 Energy: -2.72949185 S2: 3.75000000 + State 9 Energy: -2.68198289 S2: 3.75000000 + State 10 Energy: -2.67521714 S2: 3.75000000 + State 11 Energy: -2.61160426 S2: 3.75000000 + State 12 Energy: -2.58870489 S2: 3.75000000 + State 13 Energy: -2.56796539 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + State 1 Energy: -3.61781735 S2: 0.75000000 + State 2 Energy: -3.60973981 S2: 0.75000000 + State 3 Energy: -3.55278414 S2: 3.75000000 + State 4 Energy: -3.52483355 S2: 0.75000000 + State 5 Energy: -3.52263033 S2: 0.75000000 + State 6 Energy: -3.50571900 S2: 0.75000000 + State 7 Energy: -3.48145825 S2: 0.75000000 + State 8 Energy: -3.44569190 S2: 3.75000000 + State 9 Energy: -3.42038575 S2: 0.75000000 + State 10 Energy: -3.41717245 S2: 0.75000000 + State 11 Energy: -3.41568839 S2: 0.75000000 + State 12 Energy: -3.39856506 S2: 0.75000000 + State 13 Energy: -3.38975498 S2: 0.75000000 + State 14 Energy: -3.38920247 S2: 3.75000000 + State 15 Energy: -3.38732755 S2: 0.75000000 + State 16 Energy: -3.36375289 S2: 3.75000000 + State 17 Energy: -3.35364268 S2: 0.75000000 + State 18 Energy: -3.34483821 S2: 0.75000000 + State 19 Energy: -3.34415106 S2: 0.75000000 + State 20 Energy: -3.34200253 S2: 3.75000000 + State 21 Energy: -3.32463229 S2: 3.75000000 + State 22 Energy: -3.31941728 S2: 0.75000000 + State 23 Energy: -3.31522555 S2: 0.75000000 + State 24 Energy: -3.31505709 S2: 0.75000000 + State 25 Energy: -3.30796019 S2: 0.75000000 + State 26 Energy: -3.30072199 S2: 3.75000000 + State 27 Energy: -3.29349155 S2: 0.75000000 + State 28 Energy: -3.29117333 S2: 3.75000000 + State 29 Energy: -3.27889538 S2: 0.75000000 + State 30 Energy: -3.26946247 S2: 0.75000000 + State 31 Energy: -3.24732391 S2: 0.75000000 + State 32 Energy: -3.24427309 S2: 3.75000000 + State 33 Energy: -3.24030270 S2: 3.75000000 + State 34 Energy: -3.22173598 S2: 0.75000000 + State 35 Energy: -3.21200030 S2: 0.75000000 + State 36 Energy: -3.20998362 S2: 0.75000000 + State 37 Energy: -3.20945000 S2: 0.75000000 + State 38 Energy: -3.20602485 S2: 0.75000000 + State 39 Energy: -3.19637493 S2: 0.75000000 + State 40 Energy: -3.19226889 S2: 0.75000000 + State 41 Energy: -3.18534674 S2: 0.75000000 + State 42 Energy: -3.18216012 S2: 0.75000000 + State 43 Energy: -3.17775827 S2: 0.75000000 + State 44 Energy: -3.17463404 S2: 3.75000000 + State 45 Energy: -3.16758287 S2: 0.75000000 + State 46 Energy: -3.15491195 S2: 3.75000000 + State 47 Energy: -3.14045771 S2: 3.75000000 + State 48 Energy: -3.13510205 S2: 0.75000000 + State 49 Energy: -3.13101440 S2: 3.75000000 + State 50 Energy: -3.12527177 S2: 0.75000000 +IDX002:DIM4096:007|008|009|010|011|012| + Number of embedded electrons a,b: 3.000000 3.000000 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 3 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 2 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 4 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 1 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 0 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 3 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 4 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 4 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 6 Dimension: 1 + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 2 Dimension: 225 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 1 Dimension: 36 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 0 Dimension: 1 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 3 Dimension: 300 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 Dimension: 300 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 6 Dimension: 6 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 6 Dimension: 15 + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + Preparing to compute : + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + Compute higher and lower Ms components + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 5 Dimension: 90 + State 1 Energy: -3.61793929 S2: 0.75000000 + State 2 Energy: -3.60987384 S2: 0.75000000 + State 3 Energy: -3.55290171 S2: 3.75000000 + State 4 Energy: -3.52495178 S2: 0.75000000 + State 5 Energy: -3.52274474 S2: 0.75000000 + State 6 Energy: -3.50584045 S2: 0.75000000 + State 7 Energy: -3.48158039 S2: 0.75000000 + State 8 Energy: -3.44581268 S2: 3.75000000 + State 9 Energy: -3.42049471 S2: 0.75000000 + State 10 Energy: -3.41729730 S2: 0.75000000 + State 11 Energy: -3.41578993 S2: 0.75000000 + State 12 Energy: -3.39868388 S2: 0.75000000 + State 13 Energy: -3.38987423 S2: 0.75000000 + State 14 Energy: -3.38932608 S2: 3.75000000 + State 15 Energy: -3.38744659 S2: 0.75000000 + State 16 Energy: -3.36385856 S2: 3.75000000 + State 17 Energy: -3.35375265 S2: 0.75000000 + State 18 Energy: -3.34495942 S2: 0.75000000 + State 19 Energy: -3.34424807 S2: 0.75000000 + State 20 Energy: -3.34211862 S2: 3.75000000 + State 21 Energy: -3.32474105 S2: 3.75000000 + State 22 Energy: -3.31953872 S2: 0.75000000 + State 23 Energy: -3.31534217 S2: 0.75000000 + State 24 Energy: -3.31515415 S2: 0.75000000 + State 25 Energy: -3.30808129 S2: 0.75000000 + State 26 Energy: -3.30084140 S2: 3.75000000 + State 27 Energy: -3.29361100 S2: 0.75000000 + State 28 Energy: -3.29127970 S2: 3.75000000 + State 29 Energy: -3.27900513 S2: 0.75000000 + State 30 Energy: -3.26957604 S2: 0.75000000 + State 31 Energy: -3.24743447 S2: 0.75000000 + State 32 Energy: -3.24438179 S2: 3.75000000 + State 33 Energy: -3.24039754 S2: 3.75000000 + State 34 Energy: -3.22184419 S2: 0.75000000 + State 35 Energy: -3.21210503 S2: 0.75000000 + State 36 Energy: -3.21010781 S2: 0.75000000 + State 37 Energy: -3.20955438 S2: 0.75000000 + State 38 Energy: -3.20613790 S2: 0.75000000 + State 39 Energy: -3.19648619 S2: 0.75000000 + State 40 Energy: -3.19236735 S2: 0.75000000 + State 41 Energy: -3.18546762 S2: 0.75000000 + State 42 Energy: -3.18226392 S2: 0.75000000 + State 43 Energy: -3.17787325 S2: 0.75000000 + State 44 Energy: -3.17472850 S2: 3.75000000 + State 45 Energy: -3.16769367 S2: 0.75000000 + State 46 Energy: -3.15501650 S2: 3.75000000 + State 47 Energy: -3.14056318 S2: 3.75000000 + State 48 Energy: -3.13521219 S2: 0.75000000 + State 49 Energy: -3.13112912 S2: 3.75000000 + State 50 Energy: 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21 Energy: -2.76427216 S2: 3.75000000 + State 22 Energy: -2.75567867 S2: 0.75000000 + State 23 Energy: -2.74778202 S2: 0.75000000 + State 24 Energy: -2.73632088 S2: 0.75000000 + State 25 Energy: -2.73263532 S2: 3.75000000 + State 26 Energy: -2.72954240 S2: 3.75000000 + State 27 Energy: -2.72797452 S2: 0.75000000 + State 28 Energy: -2.72559644 S2: 0.75000000 + State 29 Energy: -2.71101945 S2: 0.75000000 + State 30 Energy: -2.70562058 S2: 0.75000000 + State 31 Energy: -2.68658048 S2: 0.75000000 + State 32 Energy: -2.68201590 S2: 3.75000000 + State 33 Energy: -2.67525323 S2: 3.75000000 + State 34 Energy: -2.66057346 S2: 0.75000000 + State 35 Energy: -2.65327777 S2: 0.75000000 + State 36 Energy: -2.65222493 S2: 0.75000000 + State 37 Energy: -2.64657721 S2: 0.75000000 + State 38 Energy: -2.64166857 S2: 0.75000000 + State 39 Energy: -2.63550501 S2: 0.75000000 + State 40 Energy: -2.63159203 S2: 0.75000000 + State 41 Energy: -2.62167752 S2: 0.75000000 + State 42 Energy: -2.61163495 S2: 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-3.41311905 S2: 2.00000000 + State 14 Energy: -3.40287042 S2: 2.00000000 + State 15 Energy: -3.40192414 S2: 2.00000000 + State 16 Energy: -3.39251242 S2: 6.00000000 + State 17 Energy: -3.37658031 S2: 2.00000000 + State 18 Energy: -3.37490648 S2: 2.00000000 + State 19 Energy: -3.37002551 S2: 2.00000000 + State 20 Energy: -3.35867868 S2: 2.00000000 + State 21 Energy: -3.34648423 S2: 2.00000000 + State 22 Energy: -3.34466036 S2: 2.00000000 + State 23 Energy: -3.33678981 S2: 2.00000000 + State 24 Energy: -3.33153727 S2: 2.00000000 + State 25 Energy: -3.33115441 S2: 2.00000000 + State 26 Energy: -3.30860966 S2: 2.00000000 + State 27 Energy: -3.30766268 S2: 2.00000000 + State 28 Energy: -3.29993663 S2: 6.00000000 + State 29 Energy: -3.29964055 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 5 Dimension: 90 + State 1 Energy: -4.13772766 S2: 3.75000000 + State 2 Energy: -4.13196580 S2: 3.75000000 + State 3 Energy: -4.07049578 S2: 3.75000000 + State 4 Energy: -4.06578302 S2: 3.75000000 + State 5 Energy: -4.05784472 S2: 3.75000000 + State 6 Energy: -4.04244608 S2: 3.75000000 + State 7 Energy: -3.99708234 S2: 3.75000000 + State 8 Energy: -3.97559442 S2: 3.75000000 + State 9 Energy: -3.95743414 S2: 3.75000000 + State 10 Energy: -3.95210678 S2: 3.75000000 + State 11 Energy: -3.94857657 S2: 3.75000000 + State 12 Energy: -3.94226300 S2: 8.75000000 + State 13 Energy: -3.94205138 S2: 8.75000000 + State 14 Energy: -3.93731586 S2: 3.75000000 + State 15 Energy: -3.92935339 S2: 3.75000000 + State 16 Energy: -3.88791401 S2: 3.75000000 + State 17 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 2 Dimension: 15 + State 1 Energy: -3.85912666 S2: 6.00000000 + State 2 Energy: -3.80498788 S2: 6.00000000 + State 3 Energy: -3.76581113 S2: 6.00000000 + State 4 Energy: -3.67937287 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 3 Dimension: 120 + State 1 Energy: -3.63665395 S2: 2.00000000 + State 2 Energy: -3.61743592 S2: 2.00000000 + State 3 Energy: -3.54199800 S2: 2.00000000 + State 4 Energy: -3.52194371 S2: 2.00000000 + State 5 Energy: -3.51362426 S2: 2.00000000 + State 6 Energy: -3.49564146 S2: 6.00000000 + State 7 Energy: -3.45732666 S2: 2.00000000 + State 8 Energy: -3.45699954 S2: 2.00000000 + State 9 Energy: -3.44013358 S2: 2.00000000 + State 10 Energy: -3.43745188 S2: 2.00000000 + State 11 Energy: -3.43084301 S2: 6.00000000 + State 12 Energy: -3.42518980 S2: 2.00000000 + State 13 Energy: -3.41311905 S2: 2.00000000 + State 14 Energy: -3.40287042 S2: 2.00000000 + State 15 Energy: -3.40192414 S2: 2.00000000 + State 16 Energy: -3.39251242 S2: 6.00000000 + State 17 Energy: -3.37658031 S2: 2.00000000 + State 18 Energy: -3.37490648 S2: 2.00000000 + State 19 Energy: -3.37002551 S2: 2.00000000 + State 20 Energy: -3.35867868 S2: 2.00000000 + State 21 Energy: -3.34648423 S2: 2.00000000 + State 22 Energy: -3.34466036 S2: 2.00000000 + State 23 Energy: -3.33678981 S2: 2.00000000 + State 24 Energy: -3.33153727 S2: 2.00000000 + State 25 Energy: 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State 3 Energy: -3.88125132 S2: 3.75000000 + State 4 Energy: -3.87767821 S2: 3.75000000 + State 5 Energy: -3.87064648 S2: 3.75000000 + State 6 Energy: -3.85264314 S2: 3.75000000 + State 7 Energy: -3.80865709 S2: 3.75000000 + State 8 Energy: -3.79389342 S2: 3.75000000 + State 9 Energy: -3.77086218 S2: 3.75000000 + State 10 Energy: -3.76385018 S2: 3.75000000 + State 11 Energy: -3.76144711 S2: 8.75000000 + State 12 Energy: -3.76125873 S2: 8.75000000 + State 13 Energy: -3.75562884 S2: 3.75000000 + State 14 Energy: -3.74393457 S2: 3.75000000 + State 15 Energy: -3.73549482 S2: 3.75000000 + State 16 Energy: -3.70299270 S2: 3.75000000 + State 17 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 3 Dimension: 20 + State 1 Energy: -3.55290171 S2: 3.75000000 + State 2 Energy: -3.44581268 S2: 3.75000000 + State 3 Energy: -3.38932608 S2: 3.75000000 + State 4 Energy: -3.36385856 S2: 3.75000000 + State 5 Energy: -3.34211862 S2: 3.75000000 + State 6 Energy: -3.32474105 S2: 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Energy: -3.39251242 S2: 6.00000000 + State 4 Energy: -3.29993663 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 2 Dimension: 300 + State 1 Energy: -4.09027114 S2: 0.75000000 + State 2 Energy: -4.01806130 S2: 0.75000000 + State 3 Energy: -4.01240046 S2: 0.75000000 + State 4 Energy: -3.98710500 S2: 0.75000000 + State 5 Energy: -3.95875551 S2: 3.75000000 + State 6 Energy: -3.94581628 S2: 3.75000000 + State 7 Energy: -3.91602025 S2: 0.75000000 + State 8 Energy: -3.91300059 S2: 0.75000000 + State 9 Energy: -3.88947957 S2: 0.75000000 + State 10 Energy: -3.88846964 S2: 0.75000000 + State 11 Energy: -3.88125132 S2: 3.75000000 + State 12 Energy: -3.87767821 S2: 3.75000000 + State 13 Energy: -3.87064648 S2: 3.75000000 + State 14 Energy: -3.85264314 S2: 3.75000000 + State 15 Energy: -3.84572605 S2: 0.75000000 + State 16 Energy: -3.84483734 S2: 0.75000000 + State 17 Energy: -3.83820645 S2: 0.75000000 + State 18 Energy: -3.83177642 S2: 0.75000000 + State 19 Energy: -3.82857809 S2: 0.75000000 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0.75000000 + State 42 Energy: -3.73549482 S2: 3.75000000 + State 43 Energy: -3.73105254 S2: 0.75000000 + State 44 Energy: -3.73073159 S2: 0.75000000 + State 45 Energy: -3.72922867 S2: 0.75000000 + State 46 Energy: -3.71398089 S2: 0.75000000 + State 47 Energy: -3.71159836 S2: 0.75000000 + State 48 Energy: -3.70510962 S2: 0.75000000 + State 49 Energy: -3.70299270 S2: 3.75000000 + State 50 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400 + State 1 Energy: -4.32404710 S2: 0.00000000 + State 2 Energy: -4.24387115 S2: 2.00000000 + State 3 Energy: -4.17510507 S2: 2.00000000 + State 4 Energy: -4.17179497 S2: 0.00000000 + State 5 Energy: -4.15352857 S2: 2.00000000 + State 6 Energy: -4.14425906 S2: 2.00000000 + State 7 Energy: -4.14032562 S2: -0.00000000 + State 8 Energy: -4.11661019 S2: -0.00000000 + State 9 Energy: -4.11087461 S2: 0.00000000 + State 10 Energy: -4.10358423 S2: 2.00000000 + State 11 Energy: -4.10123035 S2: 2.00000000 + State 12 Energy: 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State 34 Energy: -3.97320947 S2: 6.00000000 + State 35 Energy: -3.96812568 S2: 2.00000000 + State 36 Energy: -3.96335312 S2: 2.00000000 + State 37 Energy: -3.96189361 S2: 2.00000000 + State 38 Energy: -3.96172297 S2: 0.00000000 + State 39 Energy: -3.96087106 S2: 2.00000000 + State 40 Energy: -3.95439763 S2: 2.00000000 + State 41 Energy: -3.94581519 S2: 0.00000000 + State 42 Energy: -3.94190757 S2: 6.00000000 + State 43 Energy: -3.94092296 S2: 2.00000000 + State 44 Energy: -3.93611043 S2: -0.00000000 + State 45 Energy: -3.93334390 S2: -0.00000000 + State 46 Energy: -3.92590501 S2: 2.00000000 + State 47 Energy: -3.92522631 S2: 2.00000000 + State 48 Energy: -3.92349911 S2: 6.00000000 + State 49 Energy: -3.91924223 S2: 0.00000000 + State 50 Energy: -3.90892761 S2: 0.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 1 Dimension: 90 + State 1 Energy: -3.95875551 S2: 3.75000000 + State 2 Energy: -3.94581628 S2: 3.75000000 + State 3 Energy: -3.88125132 S2: 3.75000000 + State 4 Energy: -3.87767821 S2: 3.75000000 + State 5 Energy: -3.87064648 S2: 3.75000000 + State 6 Energy: -3.85264314 S2: 3.75000000 + State 7 Energy: -3.80865709 S2: 3.75000000 + State 8 Energy: -3.79389342 S2: 3.75000000 + State 9 Energy: -3.77086218 S2: 3.75000000 + State 10 Energy: -3.76385018 S2: 3.75000000 + State 11 Energy: -3.76144711 S2: 8.75000000 + State 12 Energy: -3.76125873 S2: 8.75000000 + State 13 Energy: -3.75562884 S2: 3.75000000 + State 14 Energy: -3.74393457 S2: 3.75000000 + State 15 Energy: -3.73549482 S2: 3.75000000 + State 16 Energy: -3.70299270 S2: 3.75000000 + State 17 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 2 #β = 1 Dimension: 90 + State 1 Energy: -3.04950878 S2: 0.75000000 + State 2 Energy: -3.03448618 S2: 0.75000000 + State 3 Energy: -2.99642556 S2: 3.75000000 + State 4 Energy: -2.96931005 S2: 0.75000000 + State 5 Energy: -2.96537458 S2: 0.75000000 + State 6 Energy: -2.92967318 S2: 0.75000000 + State 7 Energy: -2.91756062 S2: 0.75000000 + State 8 Energy: 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30 Energy: -2.70562058 S2: 0.75000000 + State 31 Energy: -2.68658048 S2: 0.75000000 + State 32 Energy: -2.68201590 S2: 3.75000000 + State 33 Energy: -2.67525323 S2: 3.75000000 + State 34 Energy: -2.66057346 S2: 0.75000000 + State 35 Energy: -2.65327777 S2: 0.75000000 + State 36 Energy: -2.65222493 S2: 0.75000000 + State 37 Energy: -2.64657721 S2: 0.75000000 + State 38 Energy: -2.64166857 S2: 0.75000000 + State 39 Energy: -2.63550501 S2: 0.75000000 + State 40 Energy: -2.63159203 S2: 0.75000000 + State 41 Energy: -2.62167752 S2: 0.75000000 + State 42 Energy: -2.61163495 S2: 3.75000000 + State 43 Energy: -2.61122615 S2: 0.75000000 + State 44 Energy: -2.60709230 S2: 0.75000000 + State 45 Energy: -2.60217633 S2: 0.75000000 + State 46 Energy: -2.58875378 S2: 3.75000000 + State 47 Energy: -2.56878586 S2: 0.75000000 + State 48 Energy: -2.56800499 S2: 3.75000000 + State 49 Energy: -2.56184424 S2: 0.75000000 + State 50 Energy: -2.55967036 S2: 0.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 4 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44 Energy: -3.91506716 S2: 0.75000000 + State 45 Energy: -3.91198288 S2: 0.75000000 + State 46 Energy: -3.90004659 S2: 0.75000000 + State 47 Energy: -3.89709677 S2: 0.75000000 + State 48 Energy: -3.89621649 S2: 0.75000000 + State 49 Energy: -3.88791401 S2: 3.75000000 + State 50 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 1 #β = 5 Dimension: 36 + State 1 Energy: -4.05293404 S2: 6.00000000 + State 2 Energy: -4.03063194 S2: 6.00000000 + State 3 Energy: -4.02377945 S2: 6.00000000 + State 4 Energy: -4.01402731 S2: 6.00000000 + State 5 Energy: -3.97320947 S2: 6.00000000 + State 6 Energy: -3.94190757 S2: 6.00000000 + State 7 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 0 #β = 5 Dimension: 6 + State 1 Energy: -3.76144711 S2: 8.75000000 + State 2 Energy: -3.76125873 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 0 Dimension: 6 + State 1 Energy: -3.76144711 S2: 8.75000000 + State 2 Energy: -3.76125873 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 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0.75000000 + State 31 Energy: -3.76385018 S2: 3.75000000 + State 32 Energy: -3.76144711 S2: 8.75000000 + State 33 Energy: -3.76125873 S2: 8.75000000 + State 34 Energy: -3.76020403 S2: 0.75000000 + State 35 Energy: -3.75833424 S2: 0.75000000 + State 36 Energy: -3.75562884 S2: 3.75000000 + State 37 Energy: -3.75512181 S2: 0.75000000 + State 38 Energy: -3.74691617 S2: 0.75000000 + State 39 Energy: -3.74651477 S2: 0.75000000 + State 40 Energy: -3.74393457 S2: 3.75000000 + State 41 Energy: -3.74012270 S2: 0.75000000 + State 42 Energy: -3.73549482 S2: 3.75000000 + State 43 Energy: -3.73105254 S2: 0.75000000 + State 44 Energy: -3.73073159 S2: 0.75000000 + State 45 Energy: -3.72922867 S2: 0.75000000 + State 46 Energy: -3.71398089 S2: 0.75000000 + State 47 Energy: -3.71159836 S2: 0.75000000 + State 48 Energy: -3.70510962 S2: 0.75000000 + State 49 Energy: -3.70299270 S2: 3.75000000 + State 50 Energy: -3.69993435 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 4 #β = 4 Dimension: 225 + State 1 Energy: -4.06972073 S2: -0.00000000 + State 2 Energy: -4.00730491 S2: 2.00000000 + State 3 Energy: -3.99753766 S2: 2.00000000 + State 4 Energy: -3.98518092 S2: 0.00000000 + State 5 Energy: -3.94603924 S2: 0.00000000 + State 6 Energy: -3.90983921 S2: 2.00000000 + State 7 Energy: -3.89868342 S2: 2.00000000 + State 8 Energy: -3.89525509 S2: 2.00000000 + State 9 Energy: -3.89519426 S2: -0.00000000 + State 10 Energy: -3.88435022 S2: 0.00000000 + State 11 Energy: -3.87872926 S2: -0.00000000 + State 12 Energy: -3.86601430 S2: 0.00000000 + State 13 Energy: -3.85912666 S2: 6.00000000 + State 14 Energy: -3.84791866 S2: 0.00000000 + State 15 Energy: -3.83472933 S2: 2.00000000 + State 16 Energy: -3.83430569 S2: 2.00000000 + State 17 Energy: -3.82237340 S2: 2.00000000 + State 18 Energy: -3.81547793 S2: 2.00000000 + State 19 Energy: -3.81513737 S2: 0.00000000 + State 20 Energy: -3.80498788 S2: 6.00000000 + State 21 Energy: -3.80091688 S2: 2.00000000 + State 22 Energy: -3.79618174 S2: 0.00000000 + State 23 Energy: -3.79388481 S2: 2.00000000 + State 24 Energy: -3.78381410 S2: 2.00000000 + State 25 Energy: -3.77059729 S2: 2.00000000 + State 26 Energy: -3.76771900 S2: 0.00000000 + State 27 Energy: -3.76584830 S2: -0.00000000 + State 28 Energy: -3.76581113 S2: 6.00000000 + State 29 Energy: -3.75528388 S2: 2.00000000 + State 30 Energy: -3.75244497 S2: 2.00000000 + State 31 Energy: -3.75211971 S2: -0.00000000 + State 32 Energy: -3.74342666 S2: 2.00000000 + State 33 Energy: -3.73818384 S2: 2.00000000 + State 34 Energy: -3.71975936 S2: 2.00000000 + State 35 Energy: -3.71542791 S2: -0.00000000 + State 36 Energy: -3.71390290 S2: 2.00000000 + State 37 Energy: -3.71281796 S2: 2.00000000 + State 38 Energy: -3.71176126 S2: -0.00000000 + State 39 Energy: -3.70998919 S2: 2.00000000 + State 40 Energy: -3.70627299 S2: 0.00000000 + State 41 Energy: -3.70456394 S2: 2.00000000 + State 42 Energy: -3.68915723 S2: -0.00000000 + State 43 Energy: -3.68853988 S2: -0.00000000 + State 44 Energy: -3.68705122 S2: 2.00000000 + State 45 Energy: -3.68243416 S2: 0.00000000 + State 46 Energy: -3.68023173 S2: 0.00000000 + State 47 Energy: -3.67937287 S2: 6.00000000 + State 48 Energy: -3.67823757 S2: -0.00000000 + State 49 Energy: -3.67724972 S2: 2.00000000 + State 50 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 5 Dimension: 120 + State 1 Energy: -4.00730491 S2: 2.00000000 + State 2 Energy: -3.99753766 S2: 2.00000000 + State 3 Energy: -3.90983921 S2: 2.00000000 + State 4 Energy: -3.89868342 S2: 2.00000000 + State 5 Energy: -3.89525509 S2: 2.00000000 + State 6 Energy: -3.85912666 S2: 6.00000000 + State 7 Energy: -3.83472933 S2: 2.00000000 + State 8 Energy: -3.83430569 S2: 2.00000000 + State 9 Energy: -3.82237340 S2: 2.00000000 + State 10 Energy: -3.81547793 S2: 2.00000000 + State 11 Energy: -3.80498788 S2: 6.00000000 + State 12 Energy: -3.80091688 S2: 2.00000000 + State 13 Energy: -3.79388481 S2: 2.00000000 + State 14 Energy: -3.78381410 S2: 2.00000000 + State 15 Energy: 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State 7 Energy: -4.07592051 S2: 2.00000000 + State 8 Energy: -4.07315515 S2: 2.00000000 + State 9 Energy: -4.05792252 S2: 2.00000000 + State 10 Energy: -4.05732212 S2: 2.00000000 + State 11 Energy: -4.05293404 S2: 6.00000000 + State 12 Energy: -4.04941551 S2: 2.00000000 + State 13 Energy: -4.03063194 S2: 6.00000000 + State 14 Energy: -4.02377945 S2: 6.00000000 + State 15 Energy: -4.01616979 S2: 2.00000000 + State 16 Energy: -4.01402731 S2: 6.00000000 + State 17 Energy: -4.00544060 S2: 2.00000000 + State 18 Energy: -3.98913276 S2: 2.00000000 + State 19 Energy: -3.97320947 S2: 6.00000000 + State 20 Energy: -3.96812568 S2: 2.00000000 + State 21 Energy: -3.96335312 S2: 2.00000000 + State 22 Energy: -3.96189361 S2: 2.00000000 + State 23 Energy: -3.96087106 S2: 2.00000000 + State 24 Energy: -3.95439763 S2: 2.00000000 + State 25 Energy: -3.94190757 S2: 6.00000000 + State 26 Energy: -3.94092296 S2: 2.00000000 + State 27 Energy: -3.92590501 S2: 2.00000000 + State 28 Energy: -3.92522631 S2: 2.00000000 + State 29 Energy: -3.92349911 S2: 6.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 2 Dimension: 90 + State 1 Energy: -4.13772766 S2: 3.75000000 + State 2 Energy: -4.13196580 S2: 3.75000000 + State 3 Energy: -4.07049578 S2: 3.75000000 + State 4 Energy: -4.06578302 S2: 3.75000000 + State 5 Energy: -4.05784472 S2: 3.75000000 + State 6 Energy: -4.04244608 S2: 3.75000000 + State 7 Energy: -3.99708234 S2: 3.75000000 + State 8 Energy: -3.97559442 S2: 3.75000000 + State 9 Energy: -3.95743414 S2: 3.75000000 + State 10 Energy: -3.95210678 S2: 3.75000000 + State 11 Energy: -3.94857657 S2: 3.75000000 + State 12 Energy: -3.94226300 S2: 8.75000000 + State 13 Energy: -3.94205138 S2: 8.75000000 + State 14 Energy: -3.93731586 S2: 3.75000000 + State 15 Energy: -3.92935339 S2: 3.75000000 + State 16 Energy: -3.88791401 S2: 3.75000000 + State 17 Energy: -3.88691661 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 6 Dimension: 20 + State 1 Energy: -3.55290171 S2: 3.75000000 + State 2 Energy: -3.44581268 S2: 3.75000000 + State 3 Energy: -3.38932608 S2: 3.75000000 + State 4 Energy: -3.36385856 S2: 3.75000000 + State 5 Energy: -3.34211862 S2: 3.75000000 + State 6 Energy: -3.32474105 S2: 3.75000000 + State 7 Energy: -3.30084140 S2: 3.75000000 + State 8 Energy: -3.29127970 S2: 3.75000000 + State 9 Energy: -3.24438179 S2: 3.75000000 + State 10 Energy: -3.24039754 S2: 3.75000000 + State 11 Energy: -3.17472850 S2: 3.75000000 + State 12 Energy: -3.15501650 S2: 3.75000000 + State 13 Energy: -3.14056318 S2: 3.75000000 + State 14 Energy: -3.13112912 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 6 #β = 1 Dimension: 6 + State 1 Energy: -3.94226300 S2: 8.75000000 + State 2 Energy: -3.94205138 S2: 8.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 3 Dimension: 120 + State 1 Energy: -4.00730491 S2: 2.00000000 + State 2 Energy: -3.99753766 S2: 2.00000000 + State 3 Energy: -3.90983921 S2: 2.00000000 + State 4 Energy: -3.89868342 S2: 2.00000000 + State 5 Energy: -3.89525509 S2: 2.00000000 + State 6 Energy: -3.85912666 S2: 6.00000000 + State 7 Energy: -3.83472933 S2: 2.00000000 + State 8 Energy: -3.83430569 S2: 2.00000000 + State 9 Energy: -3.82237340 S2: 2.00000000 + State 10 Energy: -3.81547793 S2: 2.00000000 + State 11 Energy: -3.80498788 S2: 6.00000000 + State 12 Energy: -3.80091688 S2: 2.00000000 + State 13 Energy: -3.79388481 S2: 2.00000000 + State 14 Energy: -3.78381410 S2: 2.00000000 + State 15 Energy: -3.77059729 S2: 2.00000000 + State 16 Energy: -3.76581113 S2: 6.00000000 + State 17 Energy: -3.75528388 S2: 2.00000000 + State 18 Energy: -3.75244497 S2: 2.00000000 + State 19 Energy: -3.74342666 S2: 2.00000000 + State 20 Energy: -3.73818384 S2: 2.00000000 + State 21 Energy: -3.71975936 S2: 2.00000000 + State 22 Energy: -3.71390290 S2: 2.00000000 + State 23 Energy: -3.71281796 S2: 2.00000000 + State 24 Energy: -3.70998919 S2: 2.00000000 + State 25 Energy: -3.70456394 S2: 2.00000000 + State 26 Energy: -3.68705122 S2: 2.00000000 + State 27 Energy: -3.67937287 S2: 6.00000000 + State 28 Energy: -3.67724972 S2: 2.00000000 + State 29 Energy: -3.67693657 S2: 2.00000000 + + FCIAnsatz:: #Orbs = 6 #α = 3 #β = 0 Dimension: 20 + State 1 Energy: -2.99642556 S2: 3.75000000 + State 2 Energy: -2.88389075 S2: 3.75000000 + State 3 Energy: -2.81824169 S2: 3.75000000 + State 4 Energy: -2.80756315 S2: 3.75000000 + State 5 Energy: -2.77740602 S2: 3.75000000 + State 6 Energy: -2.76427216 S2: 3.75000000 + State 7 Energy: -2.73263532 S2: 3.75000000 + State 8 Energy: -2.72954240 S2: 3.75000000 + State 9 Energy: -2.68201590 S2: 3.75000000 + State 10 Energy: -2.67525323 S2: 3.75000000 + State 11 Energy: -2.61163495 S2: 3.75000000 + State 12 Energy: -2.58875378 S2: 3.75000000 + State 13 Energy: -2.56800499 S2: 3.75000000 + + FCIAnsatz:: #Orbs = 6 #α = 5 #β = 4 Dimension: 90 + State 1 Energy: -3.61793929 S2: 0.75000000 + State 2 Energy: -3.60987384 S2: 0.75000000 + State 3 Energy: -3.55290171 S2: 3.75000000 + State 4 Energy: -3.52495178 S2: 0.75000000 + State 5 Energy: -3.52274474 S2: 0.75000000 + State 6 Energy: -3.50584045 S2: 0.75000000 + State 7 Energy: -3.48158039 S2: 0.75000000 + State 8 Energy: -3.44581268 S2: 3.75000000 + State 9 Energy: -3.42049471 S2: 0.75000000 + State 10 Energy: -3.41729730 S2: 0.75000000 + State 11 Energy: -3.41578993 S2: 0.75000000 + State 12 Energy: -3.39868388 S2: 0.75000000 + State 13 Energy: -3.38987423 S2: 0.75000000 + State 14 Energy: -3.38932608 S2: 3.75000000 + State 15 Energy: -3.38744659 S2: 0.75000000 + State 16 Energy: -3.36385856 S2: 3.75000000 + State 17 Energy: -3.35375265 S2: 0.75000000 + State 18 Energy: -3.34495942 S2: 0.75000000 + State 19 Energy: -3.34424807 S2: 0.75000000 + State 20 Energy: -3.34211862 S2: 3.75000000 + State 21 Energy: -3.32474105 S2: 3.75000000 + State 22 Energy: -3.31953872 S2: 0.75000000 + State 23 Energy: -3.31534217 S2: 0.75000000 + State 24 Energy: -3.31515415 S2: 0.75000000 + State 25 Energy: -3.30808129 S2: 0.75000000 + State 26 Energy: -3.30084140 S2: 3.75000000 + State 27 Energy: -3.29361100 S2: 0.75000000 + State 28 Energy: -3.29127970 S2: 3.75000000 + State 29 Energy: -3.27900513 S2: 0.75000000 + State 30 Energy: -3.26957604 S2: 0.75000000 + State 31 Energy: -3.24743447 S2: 0.75000000 + State 32 Energy: -3.24438179 S2: 3.75000000 + State 33 Energy: -3.24039754 S2: 3.75000000 + State 34 Energy: -3.22184419 S2: 0.75000000 + State 35 Energy: -3.21210503 S2: 0.75000000 + State 36 Energy: -3.21010781 S2: 0.75000000 + State 37 Energy: -3.20955438 S2: 0.75000000 + State 38 Energy: -3.20613790 S2: 0.75000000 + State 39 Energy: -3.19648619 S2: 0.75000000 + State 40 Energy: -3.19236735 S2: 0.75000000 + State 41 Energy: -3.18546762 S2: 0.75000000 + State 42 Energy: -3.18226392 S2: 0.75000000 + State 43 Energy: -3.17787325 S2: 0.75000000 + State 44 Energy: -3.17472850 S2: 3.75000000 + State 45 Energy: -3.16769367 S2: 0.75000000 + State 46 Energy: -3.15501650 S2: 3.75000000 + State 47 Energy: -3.14056318 S2: 3.75000000 + State 48 Energy: -3.13521219 S2: 0.75000000 + State 49 Energy: -3.13112912 S2: 3.75000000 + State 50 Energy: -3.12538277 S2: 0.75000000 + Remove duplicates + Number of terms reduced from 62 to 34 +IDX001:DIM4096:001|002|003|004|005|006| +IDX002:DIM4096:007|008|009|010|011|012| +UnitRange{Int64}[1:1, 1:1] +TuckerConfig{2}((1:1, 1:1)) +OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{TuckerConfig{2}, FermiCG.Tucker{Float64, 2, 10}}} with 3 entries: + FockConfig{2}(((3, 3), (3, 3))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:1, 1:1))=>Tucker{Float64, 2, 10}(([0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;]), ([1.0;;], [1.0;;])), TuckerConfig{2}((2:50, 1:1))=>Tucker{Float64, 2, 10}(([0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0; 0.0;;], [0.0; 0.0; 0.0; 0.0; 0.0; 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0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0; 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0; 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0]))) + FockConfig{2}(((4, 2), (2, 4))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:1, 1:1))=>Tucker{Float64, 2, 10}(([0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;]), ([1.0;;], [1.0;;]))) + FockConfig{2}(((2, 4), (4, 2))) => OrderedCollections.OrderedDict(TuckerConfig{2}((1:1, 1:1))=>Tucker{Float64, 2, 10}(([0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;], [0.0;;]), ([1.0;;], [1.0;;]))) + -------------------------------------------------- + ---------- # Fockspaces -------------------: 3 + ---------- # Configs -------------------: 2502 + ---------- Root ---------------------------: 1 + -------------------------------------------------- + Printing contributions greater than: 0.010000 + Weight # configs (full) (α,β)... + ------- --------- --------- ---------- + 1.000 ( 3,3 )( 3,3 ) + 1.000 1 1 1:1 1:1 + --------- ---------- + -------------------------------------------------- + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000030 seconds (101 allocations: 6.719 KiB) + Number of tasks: 23 + Compute matrix-vector: 67.442920 seconds (151.13 M allocations: 11.527 GiB, 2.77% gc time, 95.29% compilation time) + Now collect thread results : 0.018058 seconds (32.11 k allocations: 1.689 MiB, 99.72% compilation time) + Compressing final σ vector: + Iter: 1 189 → 149 + Iter: 2 149 → 143 + Iter: 3 143 → 133 + Iter: 4 133 → 133 + |== BST CI ======================================================== + Solve CI with # variables: 133 + Cache Hamiltonian: 2.666911 seconds (3.35 M allocations: 207.607 MiB, 3.39% gc time, 96.12% compilation time) + Iter: 1 SS: 10 E: -11.31009910 -11.25114655 -11.19533027 -11.19000180 -11.18064162 -11.13730784 -11.13266511 -11.12247273 -11.07819733 -11.01863917 R: 2.7e-03 2.4e-03 1.1e-03 1.6e-03 1.6e-03 1.7e-03 1.9e-03 1.6e-03 1.4e-03 1.3e-03 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.35971229 -11.32240083 -11.30977118 -11.29086045 -11.25984326 -11.25107954 -11.23723820 -11.19532516 -11.18999094 -11.18064193 R: 1.1e-01 8.4e-02 1.3e-02 1.6e-01 1.4e-01 4.4e-03 1.4e-01 1.4e-03 3.2e-03 3.2e-03 LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.46305424 -11.38761000 -11.37584014 -11.34974826 -11.33124447 -11.31693056 -11.30991305 -11.28595588 -11.25291154 -11.25028715 R: 8.7e-02 8.1e-02 4.6e-02 2.5e-02 6.3e-02 3.8e-02 8.0e-03 1.3e-01 4.2e-02 2.8e-02 LinDep: 1.7e-15* + Iter: 4 SS: 40 E: -11.50583883 -11.43300614 -11.38173977 -11.36679416 -11.35574638 -11.34854923 -11.31883396 -11.31578959 -11.30968914 -11.26078676 R: 7.7e-02 7.0e-02 1.0e-02 5.0e-02 4.2e-02 2.0e-02 1.1e-02 2.0e-02 3.6e-03 1.8e-02 LinDep: 4.0e-15* + Iter: 5 SS: 50 E: -11.53028530 -11.45036207 -11.38206608 -11.37851511 -11.36007256 -11.34991101 -11.34099557 -11.32134762 -11.31777630 -11.30990315 R: 2.0e-02 1.6e-02 2.1e-03 1.6e-02 9.6e-03 1.2e-02 4.4e-02 2.4e-02 1.1e-02 9.5e-03 LinDep: 5.6e-15* + Iter: 6 SS: 60 E: -11.53108974 -11.45091524 -11.38207947 -11.37923131 -11.36047301 -11.35117898 -11.34706649 -11.32388219 -11.31810167 -11.31154913 R: 2.2e-03 2.1e-03 5.1e-04 2.6e-03 3.4e-03 6.7e-03 8.2e-03 5.1e-03 1.7e-03 5.9e-03 LinDep: 1.3e-15* + Iter: 7 SS: 70 E: -11.53109937 -11.45092583 -11.38208063 -11.37925325 -11.36051434 -11.35135396 -11.34731184 -11.32398072 -11.31811190 -11.31190935 R: 2.5e-04 2.8e-04 2.4e-04 5.0e-04 1.0e-03 2.5e-03 2.8e-03 2.0e-03 3.8e-04 5.2e-03 LinDep: 2.2e-15* + Iter: 8 SS: 80 E: -11.53109951 -11.45092606 -11.38208094 -11.37925420 -11.36051876 -11.35139263 -11.34736079 -11.32401713 -11.31811335 -11.31215011 R: 5.6e-05 8.3e-05 8.5e-05 2.0e-04 3.5e-04 1.2e-03 1.3e-03 1.5e-03 3.6e-04 3.9e-03 LinDep: 1.4e-15* + Iter: 9 SS: 90 E: -11.53109952* -11.45092608 -11.38208096 -11.37925436 -11.36051930 -11.35139942 -11.34736903 -11.32403351 -11.31811429 -11.31229447 R: 6.8e-06* 1.3e-05 2.6e-05 4.5e-05 9.5e-05 4.2e-04 4.7e-04 9.3e-04 2.1e-04 3.3e-03 LinDep: 1.4e-15* + Iter: 10 SS: 100 E: -11.53109952* -11.45092608* -11.38208096* -11.37925437 -11.36051932 -11.35140006 -11.34736988 -11.32403736 -11.31811449 -11.31236254 R: 9.3e-07* 2.3e-06* 4.4e-06* 1.0e-05 1.3e-05 1.0e-04 1.1e-04 2.4e-04 6.0e-05 1.3e-03 LinDep: 4.7e-15* + Iter: 11 SS: 110 E: -11.53109952* -11.45092608* -11.38208096* -11.37925437* -11.36051932* -11.35140010 -11.34736993 -11.32403756 -11.31811451 -11.31236954 R: 7.5e-08* 2.0e-07* 9.4e-07* 9.9e-07* 2.4e-06* 1.8e-05 1.9e-05 4.2e-05 1.6e-05 2.5e-04 LinDep: 2.9e-15* + Iter: 12 SS: 120 E: -11.53109952* -11.45092608* -11.38208096* -11.37925437* -11.36051932* -11.35140010* -11.34736993* -11.32403756* -11.31811451* -11.31236976 R: 3.2e-09* 1.4e-08* 1.3e-07* 1.3e-07* 2.5e-07* 2.5e-06* 2.6e-06* 5.9e-06* 2.9e-06* 4.1e-05 LinDep: 4.7e-15* + Iter: 13 SS: 120 E: -11.53109952* -11.45092608* -11.38208096* -11.37925437* -11.36051932* -11.35140010* -11.34736993* -11.32403756* -11.31811451* -11.31236977* R: 1.3e-10* 5.3e-10* 4.1e-09* 4.0e-09* 2.0e-08* 1.0e-07* 1.3e-07* 2.6e-07* 1.1e-07* 1.6e-06* LinDep: 1.1e-14* + Diagonalization time: 2.035860 seconds + Compute : 0.006514 seconds (22.11 k allocations: 2.404 MiB, 47.71% compilation time) + Root Energy S2 + 1 -11.53109952 0.00000284 + 2 -11.45092608 2.00000005 + 3 -11.38208096 2.00000037 + 4 -11.37925437 0.00006760 + 5 -11.36051932 2.00000032 + 6 -11.35140010 2.00000069 + 7 -11.34736993 0.00013578 + 8 -11.32403756 0.00070533 + 9 -11.31811451 0.00011675 + 10 -11.31236977 2.00009123 + ==================================================================| + max_iter : 200 + nbody : 4 + H0 : Hcmf + thresh_var : 0.001 + thresh_foi : 1.0e-5 + thresh_pt : 0.0001 + thresh_spin : nothing + ci_conv : 1.0e-5 + ci_max_iter : 50 + ci_max_ss_vecs : 12 + ci_lindep_thresh : 1.0e-10 + resolve_ss : false + do_pt : true + tol_tucker : 0.0001 + + + + =================================================================== + BST Iteration: 1 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 133 → 133 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.122702 seconds (152.27 k allocations: 47.107 MiB) + Compute : 0.103442 seconds (209.31 k allocations: 12.657 MiB, 96.80% compilation time) + Root Energy S2 + 1 -11.53109952 0.00000284 + 2 -11.45092608 2.00000005 + 3 -11.38208096 2.00000037 + 4 -11.37925437 0.00006760 + 5 -11.36051932 2.00000032 + 6 -11.35140010 2.00000069 + 7 -11.34736993 0.00013578 + 8 -11.32403756 0.00070533 + 9 -11.31811451 0.00011675 + 10 -11.31236977 2.00009123 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000018 seconds (139 allocations: 8.438 KiB) + Number of tasks: 25 + Compute matrix-vector: 0.710213 seconds (652.78 k allocations: 646.567 MiB, 11.16% gc time, 11.24% compilation time) + Now collect thread results : 0.000012 seconds (56 allocations: 2.047 KiB) + Compressing final σ vector: + Iter: 1 8272 → 8163 + Iter: 2 8163 → 8149 + Iter: 3 8149 → 8149 + Compute Compressed FOIS: 0.737035 seconds 6.94e-01 Gb + Total time spent building FOIS: 0.737035 seconds + + Compute PT1 wavefunction. Reference space dim: 133 + + |...................................BST-PT2............................................ + Length of input FOIS: 8149 + Compute : 0.455253 seconds 2.14e-01 Gb + Compute : 0.005103 seconds 7.69e-03 Gb + State 1: E(PT2) corr: -0.00001498 + State 2: E(PT2) corr: -0.00001942 + State 3: E(PT2) corr: -0.00003345 + State 4: E(PT2) corr: -0.00008528 + State 5: E(PT2) corr: -0.00004662 + State 6: E(PT2) corr: -0.00009730 + State 7: E(PT2) corr: -0.00008789 + State 8: E(PT2) corr: -0.00076016 + State 9: E(PT2) corr: -0.00007426 + State 10: E(PT2) corr: -0.02448217 + Root E(0) E(2) + 1 -11.53109952 -11.53111450 + 2 -11.45092608 -11.45094550 + 3 -11.38208096 -11.38211441 + 4 -11.37925437 -11.37933965 + 5 -11.36051932 -11.36056595 + 6 -11.35140010 -11.35149740 + 7 -11.34736993 -11.34745783 + 8 -11.32403756 -11.32479772 + 9 -11.31811451 -11.31818877 + 10 -11.31236977 -11.33685194 + ......................................................................................| + Total time spent building PT1: 0.967903 seconds + FOIS compressed from: 8149 → 7941 (thresh_foi = 1.0e-05) + + Variational space increased from: 133 → 4597 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.335081 seconds + |== BST CI ======================================================== + Solve CI with # variables: 4597 + Cache Hamiltonian: 0.810151 seconds (113.47 k allocations: 695.223 MiB, 11.75% gc time) + Iter: 1 SS: 10 E: -11.53109955 -11.45092612 -11.38208098 -11.37925502 -11.36051938 -11.35140013 -11.34737002 -11.32403771 -11.31811465 -11.31237032 R: 2.9e-03 3.1e-03 3.6e-03 5.0e-03 4.1e-03 5.7e-03 5.4e-03 1.1e-02 4.6e-03 5.4e-02 LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111545 -11.45094720 -11.38211359 -11.37932589 -11.36057150 -11.35150481 -11.34745716 -11.32449842 -11.32296395 -11.31818270 R: 5.1e-04 7.7e-04 1.2e-03 2.0e-03 1.7e-03 2.3e-03 2.2e-03 5.5e-03 2.2e-02 2.1e-03 LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111599 -11.45094877 -11.38211907 -11.37934202 -11.36058432 -11.35152735 -11.34748167 -11.32592784 -11.32474429 -11.31820495 R: 1.5e-04 3.7e-04 9.1e-04 1.5e-03 1.6e-03 2.2e-03 2.4e-03 2.8e-02 9.2e-03 2.1e-03 LinDep: 1.1e-16* + Iter: 4 SS: 40 E: -11.53111603 -11.45094920 -11.38212331 -11.37935460 -11.36059748 -11.35157858 -11.34753764 -11.33277064 -11.32716496 -11.31853491 R: 3.9e-05 1.5e-04 6.4e-04 1.1e-03 1.1e-03 3.1e-03 3.0e-03 3.0e-02 3.1e-02 2.4e-02 LinDep: 3.3e-15* + Iter: 5 SS: 50 E: -11.53111604 -11.45094925 -11.38212490 -11.37935866 -11.36060241 -11.35163081 -11.34759007 -11.33678593 -11.33482052 -11.33431915 R: 1.2e-05 5.6e-05 4.3e-04 6.1e-04 7.4e-04 2.9e-03 2.9e-03 2.2e-02 3.1e-02 4.1e-02 LinDep: 3.3e-15* + Iter: 6 SS: 60 E: -11.53111604* -11.45094926 -11.38212570 -11.37935986 -11.36060487 -11.35168667 -11.34763397 -11.34261221 -11.33854371 -11.33837478 R: 3.4e-06* 2.2e-05 3.1e-04 3.2e-04 5.6e-04 3.5e-03 2.4e-03 3.3e-02 2.0e-02 1.4e-02 LinDep: 6.7e-15* + Iter: 7 SS: 70 E: -11.53111604* -11.45094926 -11.38212658 -11.37936018 -11.36062067 -11.35984232 -11.35155947 -11.34765860 -11.34047291 -11.33917341 R: 1.0e-06* 1.1e-05 4.6e-04 1.6e-04 9.0e-03 6.3e-02 6.9e-03 1.5e-03 1.5e-02 9.3e-03 LinDep: 5.3e-15* + Iter: 8 SS: 80 E: -11.53111604* -11.45094926* -11.38212794 -11.37936026 -11.37288294 -11.36060484 -11.35162735 -11.34766655 -11.34188101 -11.33950046 R: 3.9e-07* 4.8e-06* 4.8e-04 8.4e-05 3.1e-02 3.0e-04 1.6e-03 9.1e-04 1.9e-02 7.0e-03 LinDep: 4.4e-16* + Iter: 9 SS: 90 E: -11.53111604* -11.45094926* -11.38212930 -11.37936029 -11.37648114 -11.36060512 -11.35164762 -11.34901884 -11.34802705 -11.34761597 R: 1.9e-07* 2.3e-06* 4.3e-04 7.4e-05 1.8e-02 1.7e-04 4.4e-03 6.1e-02 4.9e-02 1.8e-02 LinDep: 0.0e+00* + Iter: 10 SS: 100 E: -11.53111604* -11.45094926* -11.38213010 -11.37936032 -11.37767765 -11.36281746 -11.36263600 -11.36060520 -11.35163461 -11.34766612 R: 7.4e-08* 9.6e-07* 2.7e-04 7.0e-05 1.0e-02 3.5e-02 4.1e-02 1.7e-04 8.0e-04 4.6e-04 LinDep: 8.9e-16* + Iter: 11 SS: 110 E: -11.53111604* -11.45094926* -11.38213034 -11.37936033 -11.37803085 -11.36741117 -11.36717993 -11.36060528 -11.35163693 -11.34766669 R: 2.7e-08* 3.6e-07* 1.2e-04 4.3e-05 4.9e-03 2.0e-02 1.9e-02 8.7e-05 5.6e-04 2.1e-04 LinDep: 2.3e-15* + Iter: 12 SS: 120 E: -11.53111604* -11.45094926* -11.38213038 -11.37936034 -11.37810050 -11.36854301 -11.36829379 -11.36060531 -11.35163803 -11.34766681 R: 1.1e-08* 1.5e-07* 5.2e-05 1.9e-05 2.2e-03 8.7e-03 1.0e-02 4.6e-05 3.6e-04 9.6e-05 LinDep: 1.8e-15* + Iter: 13 SS: 120 E: -11.53111604* -11.45094926* -11.38213038 -11.37936034* -11.37811491 -11.36877109 -11.36858052 -11.36060531 -11.35163845 -11.34766684 R: 4.0e-09* 6.0e-08* 2.3e-05 8.7e-06* 1.0e-03 4.1e-03 4.6e-03 2.3e-05 1.9e-04 4.8e-05 LinDep: 6.7e-16* + Iter: 14 SS: 120 E: -11.53111604* -11.45094926* -11.38213039 -11.37936034* -11.37811805 -11.36882591 -11.36864071 -11.36060532 -11.35163855 -11.34766685 R: 1.4e-09* 2.3e-08* 1.1e-05 3.7e-06* 4.6e-04 1.8e-03 2.0e-03 1.0e-05 8.5e-05 2.6e-05 LinDep: 8.3e-14* + Iter: 15 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811867 -11.36883639 -11.36865148 -11.36060532* -11.35163857 -11.34766685 R: 5.8e-10* 8.7e-09* 4.7e-06* 1.9e-06* 2.0e-04 1.0e-03 9.1e-04 4.4e-06* 4.1e-05 2.0e-05 LinDep: 3.2e-13* + Iter: 16 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811880 -11.36883967 -11.36865398 -11.36060532* -11.35163858 -11.34766686 R: 2.6e-10* 2.7e-09* 1.4e-06* 1.0e-06* 6.6e-05 6.8e-04 4.1e-04 2.1e-06* 2.0e-05 3.3e-05 LinDep: 5.0e-13* + Iter: 17 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811881 -11.36884311 -11.36865439 -11.36060532* -11.35953873 -11.35163858* R: 1.1e-10* 1.2e-09* 3.9e-07* 4.8e-07* 2.1e-05 1.1e-03 1.8e-04 1.1e-06* 5.3e-02 9.2e-06* LinDep: 2.8e-13* + Iter: 18 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36885708 -11.36865448 -11.36685962 -11.36060532* -11.35163858* R: 5.1e-11* 6.0e-10* 1.6e-07* 2.9e-07* 9.1e-06* 2.5e-03 8.3e-05 2.6e-02 7.1e-07* 5.2e-06* LinDep: 1.0e-12* + Iter: 19 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36891602 -11.36865450 -11.36838203 -11.36060532* -11.35163858* R: 2.8e-11* 3.0e-10* 7.5e-08* 1.5e-07* 3.7e-06* 4.4e-03 3.1e-05 1.1e-02 4.3e-07* 2.7e-06* LinDep: 6.5e-13* + Iter: 20 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36898828 -11.36865450 -11.36860447 -11.36060532* -11.35163858* R: 2.5e-11* 1.6e-10* 4.1e-08* 7.4e-08* 1.8e-06* 3.2e-03 1.2e-05 4.1e-03 2.6e-07* 1.5e-06* LinDep: 1.1e-12* + Iter: 21 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36901301 -11.36865450* -11.36863809 -11.36060532* -11.35163858* R: 2.5e-11* 8.0e-11* 2.2e-08* 4.1e-08* 9.2e-07* 1.6e-03 5.1e-06* 1.7e-03 1.6e-07* 8.3e-07* LinDep: 3.7e-13* + Iter: 22 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36901900 -11.36865450* -11.36864486 -11.36060532* -11.35163858* R: 2.6e-11* 4.2e-11* 1.2e-08* 2.3e-08* 5.1e-07* 8.1e-04 3.0e-06* 8.5e-04 9.2e-08* 5.1e-07* LinDep: 3.0e-13* + Iter: 23 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36902067 -11.36865450* -11.36864669 -11.36060532* -11.35163858* R: 2.7e-11* 2.5e-11* 6.0e-09* 1.4e-08* 2.8e-07* 4.7e-04 2.1e-06* 4.9e-04 5.3e-08* 3.2e-07* LinDep: 2.5e-14* + Iter: 24 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36902126 -11.36865450* -11.36864733 -11.36060532* -11.35163858* R: 2.9e-11* 1.9e-11* 3.4e-09* 8.7e-09* 1.6e-07* 2.7e-04 1.6e-06* 2.8e-04 3.1e-08* 2.0e-07* LinDep: 2.3e-13* + Iter: 25 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36902144 -11.36865450* -11.36864752 -11.36060532* -11.35163858* R: 3.0e-11* 1.7e-11* 1.9e-09* 5.2e-09* 9.1e-08* 1.3e-04 1.2e-06* 1.4e-04 1.9e-08* 1.2e-07* LinDep: 4.4e-13* + Iter: 26 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36902148 -11.36865450* -11.36864756 -11.36060532* -11.35163858* R: 3.1e-11* 1.8e-11* 1.1e-09* 2.9e-09* 5.2e-08* 6.2e-05 8.6e-07* 6.4e-05 1.1e-08* 7.2e-08* LinDep: 1.5e-12* + Iter: 27 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36902149 -11.36865450* -11.36864757 -11.36060532* -11.35163858* R: 3.3e-11* 1.8e-11* 6.4e-10* 1.5e-09* 2.9e-08* 2.9e-05 6.0e-07* 3.1e-05 7.2e-09* 4.4e-08* LinDep: 5.6e-13* + Iter: 28 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36902149 -11.36865450* -11.36864757 -11.36060532* -11.35163858* R: 3.4e-11* 1.9e-11* 3.6e-10* 8.2e-10* 1.6e-08* 1.5e-05 3.5e-07* 1.5e-05 4.5e-09* 2.9e-08* LinDep: 2.3e-12* + Iter: 29 SS: 120 E: -11.53111604* -11.45094926* -11.38213039* -11.37936034* -11.37811882* -11.36902149* -11.36865450* -11.36864757* -11.36060532* -11.35163858* R: 3.5e-11* 2.0e-11* 2.0e-10* 4.2e-10* 8.7e-09* 7.8e-06* 2.6e-07* 8.2e-06* 2.8e-09* 1.9e-08* LinDep: 3.9e-12* + Diagonalization time: 8.792194 seconds + Compute : 0.051970 seconds (48.52 k allocations: 92.890 MiB) + Root Energy S2 + 1 -11.53111604 0.00000024 + 2 -11.45094926 2.00000012 + 3 -11.38213039 2.00000028 + 4 -11.37936034 0.00000227 + 5 -11.37811882 2.00000061 + 6 -11.36902149 3.06130177 + 7 -11.36865450 2.00299492 + 8 -11.36864757 2.94081943 + 9 -11.36060532 2.00000044 + 10 -11.35163858 2.00000186 + ==================================================================| + E(Reference): -11.53109952 -11.45092608 -11.38208096 -11.37925437 -11.36051932 -11.35140010 -11.34736993 -11.32403756 -11.31811451 -11.31236977 + E(PT2): -11.53111450 -11.45094550 -11.38211441 -11.37933965 -11.36056595 -11.35149740 -11.34745783 -11.32479772 -11.31818877 -11.33685194 + E(BST): -11.53111604 -11.45094926 -11.38213039 -11.37936034 -11.37811882 -11.36902149 -11.36865450 -11.36864757 -11.36060532 -11.35163858 + + + + + =================================================================== + BST Iteration: 2 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 4597 → 869 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223228 seconds (199.23 k allocations: 100.854 MiB) + Compute : 0.011737 seconds (34.62 k allocations: 8.999 MiB) + Root Energy S2 + 1 -11.53111472 0.00000130 + 2 -11.45094784 2.00000021 + 3 -11.38212783 2.00000031 + 4 -11.37935763 0.00000532 + 5 -11.37811688 2.00000058 + 6 -11.36902019 3.06129975 + 7 -11.36865337 2.00299594 + 8 -11.36864644 2.94081266 + 9 -11.36060277 2.00000044 + 10 -11.35163579 2.00000195 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000039 seconds (177 allocations: 10.094 KiB) + Number of tasks: 31 + Compute matrix-vector: 1.333593 seconds (744.94 k allocations: 1.167 GiB, 7.12% gc time, 6.09% compilation time) + Now collect thread results : 0.000011 seconds (68 allocations: 2.234 KiB) + Compressing final σ vector: + Iter: 1 13125 → 13079 + Iter: 2 13079 → 13079 + Compute Compressed FOIS: 1.351130 seconds 1.27e+00 Gb + Total time spent building FOIS: 1.351130 seconds + + Compute PT1 wavefunction. Reference space dim: 869 + + |...................................BST-PT2............................................ + Length of input FOIS: 13079 + Compute : 0.685443 seconds 5.86e-01 Gb + Compute : 0.004268 seconds 1.37e-02 Gb + State 1: E(PT2) corr: -0.00000123 + State 2: E(PT2) corr: -0.00000135 + State 3: E(PT2) corr: 0.00000539 + State 4: E(PT2) corr: -0.00000391 + State 5: E(PT2) corr: -0.00096564 + State 6: E(PT2) corr: -0.00054713 + State 7: E(PT2) corr: -0.00065926 + State 8: E(PT2) corr: -0.00061125 + State 9: E(PT2) corr: -0.00000269 + State 10: E(PT2) corr: -0.00000726 + Root E(0) E(2) + 1 -11.53111472 -11.53111595 + 2 -11.45094784 -11.45094919 + 3 -11.38212783 -11.38212244 + 4 -11.37935763 -11.37936154 + 5 -11.37811688 -11.37908252 + 6 -11.36902019 -11.36956731 + 7 -11.36865337 -11.36931263 + 8 -11.36864644 -11.36925769 + 9 -11.36060277 -11.36060546 + 10 -11.35163579 -11.35164305 + ......................................................................................| + Total time spent building PT1: 0.914408 seconds + FOIS compressed from: 13079 → 12833 (thresh_foi = 1.0e-05) + + Variational space increased from: 869 → 6217 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019347 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6217 + Cache Hamiltonian: 1.084944 seconds (107.47 k allocations: 1.035 GiB, 8.97% gc time) + Iter: 1 SS: 10 E: -11.53111604 -11.45094928 -11.38213060 -11.37936105 -11.37812148 -11.36904571 -11.36865619 -11.36864980 -11.36060547 -11.35163915 R: 8.4e-05 1.1e-04 1.3e-03 2.0e-04 3.2e-02 2.1e-02 2.4e-02 2.4e-02 2.4e-04 7.2e-04 LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111605 -11.45094930 -11.38827165 -11.38212102 -11.37936117 -11.37079118 -11.37073109 -11.37070196 -11.36060566 -11.35164243 R: 1.7e-05 2.8e-05 1.6e-02 4.0e-04 5.9e-05 4.9e-03 5.8e-03 5.4e-03 8.1e-05 3.0e-04 LinDep: 1.2e-15* + Iter: 3 SS: 30 E: -11.53111605* -11.45094930* -11.38897875 -11.38212143 -11.37936118 -11.37086059 -11.37081796 -11.37077887 -11.36060568 -11.35164274 R: 4.0e-06* 7.9e-06* 6.8e-03 1.5e-04 2.2e-05 1.7e-03 1.6e-03 1.8e-03 4.1e-05 1.8e-04 LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111605* -11.45094930* -11.38917998 -11.38212154 -11.37936118 -11.37087086 -11.37082696 -11.37078960 -11.36060569 -11.35164291 R: 1.2e-06* 2.6e-06* 3.5e-03 8.0e-05 1.1e-05 6.4e-04 6.1e-04 6.4e-04 2.2e-05 1.2e-04 LinDep: 1.1e-15* + Iter: 5 SS: 50 E: -11.53111605* -11.45094930* -11.38921277 -11.38212155 -11.37936118* -11.37087244 -11.37082809 -11.37079108 -11.36060569 -11.35164296 R: 3.5e-07* 9.5e-07* 1.2e-03 2.8e-05 7.5e-06* 4.4e-04 2.9e-04 4.1e-04 1.1e-05 5.4e-05 LinDep: 1.6e-15* + Iter: 6 SS: 60 E: -11.53111605* -11.45094930* -11.38921698 -11.38212156 -11.37936118* -11.37087329 -11.37082844 -11.37079178 -11.36060569* -11.35164297 R: 1.2e-07* 5.0e-07* 6.9e-04 1.7e-05 4.3e-06* 2.3e-04 1.6e-04 2.0e-04 8.0e-06* 4.1e-05 LinDep: 6.9e-15* + Iter: 7 SS: 70 E: -11.53111605* -11.45094930* -11.38921948 -11.38212156 -11.37936118* -11.37087345 -11.37082853 -11.37079190 -11.36060569* -11.35164298 R: 3.7e-08* 2.8e-07* 5.8e-04 1.5e-05 2.0e-06* 1.3e-04 9.7e-05 1.0e-04 8.1e-06* 5.4e-05 LinDep: 2.2e-16* + Iter: 8 SS: 80 E: -11.53111605* -11.45094930* -11.38922084 -11.38212156* -11.37936118* -11.37087352 -11.37082857 -11.37079193 -11.36060569* -11.35164301 R: 1.4e-08* 1.2e-07* 3.5e-04 9.6e-06* 1.2e-06* 9.1e-05 7.0e-05 5.4e-05 8.2e-06* 6.5e-05 LinDep: 4.7e-15* + Iter: 9 SS: 90 E: -11.53111605* -11.45094930* -11.38922125 -11.38212156* -11.37936118* -11.37087356 -11.37082859 -11.37079194 -11.36060569* -11.35164304 R: 6.4e-09* 4.3e-08* 9.8e-05 3.0e-06* 8.6e-07* 6.7e-05 4.7e-05 3.0e-05 5.3e-06* 3.8e-05 LinDep: 4.4e-15* + Iter: 10 SS: 100 E: -11.53111605* -11.45094930* -11.38922128 -11.38212156* -11.37936118* -11.37087358 -11.37082860 -11.37079194 -11.36060569* -11.35164304 R: 2.4e-09* 1.9e-08* 3.1e-05 1.1e-06* 6.1e-07* 5.0e-05 2.8e-05 1.9e-05 3.0e-06* 1.7e-05 LinDep: 6.1e-15* + Iter: 11 SS: 110 E: -11.53111605* -11.45094930* -11.38922128 -11.38212156* -11.37936118* -11.37087359 -11.37082860 -11.37079195 -11.36060569* -11.35164304* R: 7.9e-10* 8.1e-09* 1.2e-05 4.8e-07* 4.3e-07* 2.8e-05 1.8e-05 1.1e-05 1.6e-06* 9.2e-06* LinDep: 4.0e-15* + Iter: 12 SS: 120 E: -11.53111605* -11.45094930* -11.38922128* -11.38212156* -11.37936118* -11.37087359 -11.37082860* -11.37079195* -11.36060569* -11.35164304* R: 2.8e-10* 3.3e-09* 3.9e-06* 1.8e-07* 2.4e-07* 1.3e-05 8.6e-06* 5.2e-06* 7.3e-07* 4.3e-06* LinDep: 5.6e-15* + Iter: 13 SS: 120 E: -11.53111605* -11.45094930* -11.38922128* -11.38212156* -11.37936118* -11.37087359* -11.37082860* -11.37079195* -11.36060569* -11.35164304* R: 1.0e-10* 1.3e-09* 1.7e-06* 8.3e-08* 1.4e-07* 6.5e-06* 4.2e-06* 2.2e-06* 3.1e-07* 1.9e-06* LinDep: 3.3e-16* + Diagonalization time: 6.360293 seconds + Compute : 0.593216 seconds (49.32 k allocations: 158.501 MiB, 78.45% gc time) + Root Energy S2 + 1 -11.53111605 0.00000013 + 2 -11.45094930 2.00000007 + 3 -11.38922128 2.00000024 + 4 -11.38212156 2.00000015 + 5 -11.37936118 0.00000116 + 6 -11.37087359 0.24996695 + 7 -11.37082860 2.00049806 + 8 -11.37079195 5.75053135 + 9 -11.36060569 2.00000025 + 10 -11.35164304 2.00000089 + ==================================================================| + E(Reference): -11.53111472 -11.45094784 -11.38212783 -11.37935763 -11.37811688 -11.36902019 -11.36865337 -11.36864644 -11.36060277 -11.35163579 + E(PT2): -11.53111595 -11.45094919 -11.38212244 -11.37936154 -11.37908252 -11.36956731 -11.36931263 -11.36925769 -11.36060546 -11.35164305 + E(BST): -11.53111605 -11.45094930 -11.38922128 -11.38212156 -11.37936118 -11.37087359 -11.37082860 -11.37079195 -11.36060569 -11.35164304 + + + + + =================================================================== + BST Iteration: 3 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6217 → 1127 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.253618 seconds (246.12 k allocations: 129.514 MiB) + Compute : 0.013656 seconds (44.26 k allocations: 12.733 MiB) + Root Energy S2 + 1 -11.53111481 0.00000108 + 2 -11.45094797 2.00000020 + 3 -11.38921821 2.00000051 + 4 -11.38211894 2.00000020 + 5 -11.37935829 0.00000419 + 6 -11.37087084 0.24997263 + 7 -11.37082578 2.00049935 + 8 -11.37078929 5.75052625 + 9 -11.36060308 2.00000029 + 10 -11.35164008 2.00000092 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000036 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.459266 seconds (663.37 k allocations: 1.353 GiB, 6.11% gc time) + Now collect thread results : 0.000014 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13008 → 12962 + Iter: 2 12962 → 12962 + Compute Compressed FOIS: 1.483680 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.483680 seconds + + Compute PT1 wavefunction. Reference space dim: 1127 + + |...................................BST-PT2............................................ + Length of input FOIS: 12962 + Compute : 0.723849 seconds 6.77e-01 Gb + Compute : 0.004983 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000115 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00077903 + State 4: E(PT2) corr: -0.00000380 + State 5: E(PT2) corr: -0.00000409 + State 6: E(PT2) corr: -0.00001418 + State 7: E(PT2) corr: -0.00001034 + State 8: E(PT2) corr: -0.00001300 + State 9: E(PT2) corr: -0.00000245 + State 10: E(PT2) corr: -0.00000801 + Root E(0) E(2) + 1 -11.53111481 -11.53111596 + 2 -11.45094797 -11.45094921 + 3 -11.38921821 -11.38999724 + 4 -11.38211894 -11.38212273 + 5 -11.37935829 -11.37936238 + 6 -11.37087084 -11.37088502 + 7 -11.37082578 -11.37083613 + 8 -11.37078929 -11.37080229 + 9 -11.36060308 -11.36060553 + 10 -11.35164008 -11.35164809 + ......................................................................................| + Total time spent building PT1: 1.027350 seconds + FOIS compressed from: 12962 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1127 → 6136 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.089190 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6136 + Cache Hamiltonian: 0.763043 seconds (120.28 k allocations: 1.008 GiB) + Iter: 1 SS: 10 E: -11.53111606 -11.45094931 -11.38927463 -11.38212160 -11.37936180 -11.37088083 -11.37083336 -11.37079839 -11.36060574 -11.35164335 R: 4.7e-05 4.9e-05 1.8e-02 3.8e-04 2.0e-04 7.2e-04 4.4e-04 6.4e-04 7.7e-05 3.9e-04 LinDep: 4.0e-15* + Iter: 2 SS: 20 E: -11.53111606* -11.45094932 -11.39311258 -11.38212287 -11.37936203 -11.37088263 -11.37083416 -11.37079983 -11.36060576 -11.35164616 R: 6.7e-06* 1.1e-05 6.3e-03 9.8e-05 9.6e-05 2.6e-04 1.7e-04 2.4e-04 3.1e-05 2.4e-04 LinDep: 4.9e-15* + Iter: 3 SS: 30 E: -11.53111606* -11.45094932* -11.39334483 -11.38212293 -11.37936205 -11.37088286 -11.37083425 -11.37080003 -11.36060576 -11.35164662 R: 1.5e-06* 3.8e-06* 3.7e-03 6.0e-05 2.6e-05 1.1e-04 8.0e-05 9.8e-05 2.1e-05 2.0e-04 LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111606* -11.45094932* -11.39337906 -11.38212294 -11.37936206 -11.37088290 -11.37083427 -11.37080005 -11.36060577* -11.35164673 R: 4.4e-07* 1.7e-06* 1.5e-03 2.6e-05 1.3e-05 4.8e-05 3.5e-05 4.4e-05 7.8e-06* 1.0e-04 LinDep: 2.6e-15* + Iter: 5 SS: 50 E: -11.53111606* -11.45094932* -11.39338929 -11.38212294 -11.37936206 -11.37088290 -11.37083427 -11.37080006 -11.36060577* -11.35164680 R: 1.4e-07* 6.7e-07* 1.4e-03 2.5e-05 1.1e-05 2.8e-05 2.6e-05 2.6e-05 6.3e-06* 1.4e-04 LinDep: 4.4e-16* + Iter: 6 SS: 60 E: -11.53111606* -11.45094932* -11.39339791 -11.38212295 -11.37936206* -11.37088291 -11.37083428 -11.37080006 -11.36060577* -11.35164703 R: 4.6e-08* 2.4e-07* 8.1e-04 1.7e-05 4.0e-06* 1.5e-05 1.9e-05 1.4e-05 7.0e-06* 2.1e-04 LinDep: 4.4e-16* + Iter: 7 SS: 70 E: -11.53111606* -11.45094932* -11.39339968 -11.38212295* -11.37936206* -11.37088291* -11.37083428* -11.37080006* -11.36060577* -11.35164725 R: 1.6e-08* 9.1e-08* 2.8e-04 6.5e-06* 1.8e-06* 5.9e-06* 8.1e-06* 5.3e-06* 3.9e-06* 1.4e-04 LinDep: 2.9e-15* + Iter: 8 SS: 80 E: -11.53111606* -11.45094932* -11.39339991 -11.38212295* -11.37936206* -11.37088291* -11.37083428* -11.37080006* -11.36060577* -11.35164732 R: 5.7e-09* 3.2e-08* 6.6e-05 1.7e-06* 1.1e-06* 3.4e-06* 3.0e-06* 3.2e-06* 1.9e-06* 5.5e-05 LinDep: 1.1e-16* + Iter: 9 SS: 90 E: -11.53111606* -11.45094932* -11.39339992 -11.38212295* -11.37936206* -11.37088291* -11.37083428* -11.37080006* -11.36060577* -11.35164734 R: 2.3e-09* 1.3e-08* 2.4e-05 6.8e-07* 6.3e-07* 2.5e-06* 1.7e-06* 2.3e-06* 1.4e-06* 3.8e-05 LinDep: 1.2e-15* + Iter: 10 SS: 100 E: -11.53111606* -11.45094932* -11.39339992 -11.38212295* -11.37936206* -11.37088291* -11.37083428* -11.37080006* -11.36060577* -11.35164735 R: 9.6e-10* 6.2e-09* 1.2e-05 4.1e-07* 4.9e-07* 1.5e-06* 1.2e-06* 1.2e-06* 8.7e-07* 3.0e-05 LinDep: 8.9e-16* + Iter: 11 SS: 110 E: -11.53111606* -11.45094932* -11.39339992* -11.38212295* -11.37936206* -11.37088291* -11.37083428* -11.37080006* -11.36060577* -11.35164735 R: 3.6e-10* 2.4e-09* 5.6e-06* 2.2e-07* 4.2e-07* 8.1e-07* 7.1e-07* 6.1e-07* 5.1e-07* 2.2e-05 LinDep: 8.0e-15* + Iter: 12 SS: 120 E: -11.53111606* -11.45094932* -11.39339992* -11.38212295* -11.37936206* -11.37088291* -11.37083428* -11.37080006* -11.36060577* -11.35164736 R: 1.3e-10* 9.8e-10* 2.5e-06* 1.1e-07* 2.3e-07* 4.4e-07* 3.9e-07* 3.1e-07* 2.8e-07* 1.3e-05 LinDep: 9.1e-15* + Iter: 13 SS: 120 E: -11.53111606* -11.45094932* -11.39339992* -11.38212295* -11.37936206* -11.37088291* -11.37083428* -11.37080006* -11.36060577* -11.35164736* R: 4.7e-11* 4.0e-10* 1.2e-06* 5.2e-08* 1.4e-07* 3.0e-07* 2.2e-07* 1.9e-07* 1.5e-07* 6.6e-06* LinDep: 1.0e-14* + Diagonalization time: 6.311165 seconds + Compute : 0.138932 seconds (71.27 k allocations: 155.851 MiB) + Root Energy S2 + 1 -11.53111606 0.00000009 + 2 -11.45094932 2.00000004 + 3 -11.39339992 2.00000006 + 4 -11.38212295 2.00000013 + 5 -11.37936206 0.00000940 + 6 -11.37088291 0.35546639 + 7 -11.37083428 2.00046497 + 8 -11.37080006 5.64499728 + 9 -11.36060577 2.00000020 + 10 -11.35164736 2.00000078 + ==================================================================| + E(Reference): -11.53111481 -11.45094797 -11.38921821 -11.38211894 -11.37935829 -11.37087084 -11.37082578 -11.37078929 -11.36060308 -11.35164008 + E(PT2): -11.53111596 -11.45094921 -11.38999724 -11.38212273 -11.37936238 -11.37088502 -11.37083613 -11.37080229 -11.36060553 -11.35164809 + E(BST): -11.53111606 -11.45094932 -11.39339992 -11.38212295 -11.37936206 -11.37088291 -11.37083428 -11.37080006 -11.36060577 -11.35164736 + + + + + =================================================================== + BST Iteration: 4 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6136 → 1132 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.258232 seconds (242.55 k allocations: 128.116 MiB) + Compute : 0.015396 seconds (43.31 k allocations: 12.814 MiB) + Root Energy S2 + 1 -11.53111488 0.00000101 + 2 -11.45094803 2.00000014 + 3 -11.39339693 2.00000038 + 4 -11.38212035 2.00000019 + 5 -11.37935922 0.00001241 + 6 -11.37088005 0.35547129 + 7 -11.37083135 2.00046549 + 8 -11.37079727 5.64499267 + 9 -11.36060319 2.00000028 + 10 -11.35164445 2.00000081 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.161511 seconds (661.90 k allocations: 1.356 GiB, 22.67% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13222 → 13154 + Iter: 2 13154 → 13154 + Compute Compressed FOIS: 2.183144 seconds 1.47e+00 Gb + Total time spent building FOIS: 2.183144 seconds + + Compute PT1 wavefunction. Reference space dim: 1132 + + |...................................BST-PT2............................................ + Length of input FOIS: 13154 + Compute : 0.939796 seconds 6.86e-01 Gb + Compute : 0.004367 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000109 + State 2: E(PT2) corr: -0.00000119 + State 3: E(PT2) corr: -0.00050752 + State 4: E(PT2) corr: -0.00000252 + State 5: E(PT2) corr: -0.00000380 + State 6: E(PT2) corr: -0.00000576 + State 7: E(PT2) corr: -0.00000605 + State 8: E(PT2) corr: -0.00000560 + State 9: E(PT2) corr: -0.00000238 + State 10: E(PT2) corr: -0.00000410 + Root E(0) E(2) + 1 -11.53111488 -11.53111597 + 2 -11.45094803 -11.45094922 + 3 -11.39339693 -11.39390446 + 4 -11.38212035 -11.38212288 + 5 -11.37935922 -11.37936302 + 6 -11.37088005 -11.37088581 + 7 -11.37083135 -11.37083741 + 8 -11.37079727 -11.37080287 + 9 -11.36060319 -11.36060557 + 10 -11.35164445 -11.35164855 + ......................................................................................| + Total time spent building PT1: 1.217193 seconds + FOIS compressed from: 13154 → 12953 (thresh_foi = 1.0e-05) + + Variational space increased from: 1132 → 6100 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018594 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6100 + Cache Hamiltonian: 0.800488 seconds (102.13 k allocations: 1010.932 MiB) + Iter: 1 SS: 10 E: -11.53111606 -11.45094933 -11.39365229 -11.38212297 -11.37936266 -11.37088508 -11.37083630 -11.37080207 -11.36060580 -11.35164789 R: 3.0e-05 3.3e-05 6.9e-03 9.8e-05 7.1e-05 1.5e-04 1.2e-04 1.3e-04 4.4e-05 1.9e-04 LinDep: 3.9e-15* + Iter: 2 SS: 20 E: -11.53111606* -11.45094933* -11.39402931 -11.38212305 -11.37936269 -11.37088515 -11.37083637 -11.37080211 -11.36060581 -11.35164825 R: 3.3e-06* 9.4e-06* 1.3e-03 2.1e-05 4.7e-05 5.0e-05 4.7e-05 4.8e-05 1.5e-05 3.6e-05 LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111606* -11.45094933* -11.39403621 -11.38212305 -11.37936269 -11.37088515 -11.37083637 -11.37080212 -11.36060581* -11.35164826 R: 7.3e-07* 5.0e-06* 7.9e-04 1.2e-05 1.3e-05 2.1e-05 2.5e-05 2.1e-05 6.1e-06* 3.9e-05 LinDep: 6.9e-15* + Iter: 4 SS: 40 E: -11.53111606* -11.45094933* -11.39403854 -11.38212305* -11.37936269* -11.37088516* -11.37083638 -11.37080212 -11.36060581* -11.35164827 R: 1.9e-07* 1.7e-06* 4.6e-04 7.5e-06* 6.5e-06* 9.8e-06* 1.4e-05 1.1e-05 3.1e-06* 4.8e-05 LinDep: 5.0e-15* + Iter: 5 SS: 50 E: -11.53111606* -11.45094933* -11.39403917 -11.38212305* -11.37936269* -11.37088516* -11.37083638* -11.37080212* -11.36060581* -11.35164828 R: 5.4e-08* 5.2e-07* 1.5e-04 3.0e-06* 5.6e-06* 5.1e-06* 6.3e-06* 4.5e-06* 3.1e-06* 3.7e-05 LinDep: 1.0e-14* + Iter: 6 SS: 60 E: -11.53111606* -11.45094933* -11.39403924 -11.38212305* -11.37936269* -11.37088516* -11.37083638* -11.37080212* -11.36060581* -11.35164829 R: 1.9e-08* 1.7e-07* 5.8e-05 1.4e-06* 2.7e-06* 2.5e-06* 3.0e-06* 2.1e-06* 3.3e-06* 4.4e-05 LinDep: 7.2e-15* + Iter: 7 SS: 70 E: -11.53111606* -11.45094933* -11.39403925 -11.38212305* -11.37936269* -11.37088516* -11.37083638* -11.37080212* -11.36060581* -11.35164830 R: 6.5e-09* 5.9e-08* 2.2e-05 5.8e-07* 1.1e-06* 1.5e-06* 1.6e-06* 1.3e-06* 1.9e-06* 2.9e-05 LinDep: 4.8e-15* + Iter: 8 SS: 80 E: -11.53111606* -11.45094933* -11.39403925* -11.38212305* -11.37936269* -11.37088516* -11.37083638* -11.37080212* -11.36060581* -11.35164830 R: 2.4e-09* 2.3e-08* 9.4e-06* 2.7e-07* 5.3e-07* 8.8e-07* 1.0e-06* 7.9e-07* 9.4e-07* 1.5e-05 LinDep: 4.4e-15* + Iter: 9 SS: 90 E: -11.53111606* -11.45094933* -11.39403925* -11.38212305* -11.37936269* -11.37088516* -11.37083638* -11.37080212* -11.36060581* -11.35164831* R: 9.3e-10* 1.1e-08* 5.4e-06* 1.6e-07* 3.9e-07* 5.3e-07* 5.8e-07* 4.6e-07* 5.2e-07* 7.8e-06* LinDep: 2.7e-15* + Diagonalization time: 4.181381 seconds + Compute : 0.454253 seconds (48.96 k allocations: 153.262 MiB, 70.54% gc time) + Root Energy S2 + 1 -11.53111606 0.00000008 + 2 -11.45094933 2.00000004 + 3 -11.39403925 2.00000003 + 4 -11.38212305 2.00000012 + 5 -11.37936269 0.00000494 + 6 -11.37088516 0.35820999 + 7 -11.37083638 2.00045569 + 8 -11.37080212 5.64224380 + 9 -11.36060581 2.00000019 + 10 -11.35164831 2.00000074 + ==================================================================| + E(Reference): -11.53111488 -11.45094803 -11.39339693 -11.38212035 -11.37935922 -11.37088005 -11.37083135 -11.37079727 -11.36060319 -11.35164445 + E(PT2): -11.53111597 -11.45094922 -11.39390446 -11.38212288 -11.37936302 -11.37088581 -11.37083741 -11.37080287 -11.36060557 -11.35164855 + E(BST): -11.53111606 -11.45094933 -11.39403925 -11.38212305 -11.37936269 -11.37088516 -11.37083638 -11.37080212 -11.36060581 -11.35164831 + + + + + =================================================================== + BST Iteration: 5 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6100 → 1132 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.248372 seconds (241.77 k allocations: 128.092 MiB) + Compute : 0.012715 seconds (43.44 k allocations: 12.820 MiB) + Root Energy S2 + 1 -11.53111489 0.00000099 + 2 -11.45094804 2.00000013 + 3 -11.39403627 2.00000035 + 4 -11.38212046 2.00000017 + 5 -11.37935985 0.00000794 + 6 -11.37088227 0.35821515 + 7 -11.37083344 2.00045644 + 8 -11.37079931 5.64223886 + 9 -11.36060323 2.00000026 + 10 -11.35164537 2.00000077 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000037 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.436238 seconds (662.36 k allocations: 1.356 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13030 → 12962 + Iter: 2 12962 → 12962 + Compute Compressed FOIS: 1.453352 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.453352 seconds + + Compute PT1 wavefunction. Reference space dim: 1132 + + |...................................BST-PT2............................................ + Length of input FOIS: 12962 + Compute : 0.941198 seconds 6.78e-01 Gb + Compute : 0.004824 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000119 + State 3: E(PT2) corr: -0.00047342 + State 4: E(PT2) corr: -0.00000252 + State 5: E(PT2) corr: -0.00000379 + State 6: E(PT2) corr: -0.00000401 + State 7: E(PT2) corr: -0.00000505 + State 8: E(PT2) corr: -0.00000416 + State 9: E(PT2) corr: -0.00000236 + State 10: E(PT2) corr: -0.00000411 + Root E(0) E(2) + 1 -11.53111489 -11.53111597 + 2 -11.45094804 -11.45094923 + 3 -11.39403627 -11.39450969 + 4 -11.38212046 -11.38212298 + 5 -11.37935985 -11.37936364 + 6 -11.37088227 -11.37088628 + 7 -11.37083344 -11.37083849 + 8 -11.37079931 -11.37080347 + 9 -11.36060323 -11.36060559 + 10 -11.35164537 -11.35164948 + ......................................................................................| + Total time spent building PT1: 1.251083 seconds + FOIS compressed from: 12962 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1132 → 6136 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.024145 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6136 + Cache Hamiltonian: 0.727798 seconds (103.18 k allocations: 1.007 GiB) + Iter: 1 SS: 10 E: -11.53111606* -11.45094933 -11.39427321 -11.38212313 -11.37936330 -11.37088603 -11.37083768 -11.37080306 -11.36060583 -11.35164876 R: 8.2e-06* 1.2e-05 6.8e-03 8.7e-05 5.0e-05 7.1e-05 5.9e-05 6.1e-05 2.3e-05 2.1e-04 LinDep: 1.9e-15* + Iter: 2 SS: 20 E: -11.53111606* -11.45094933* -11.39464519 -11.38212319 -11.37936331 -11.37088604 -11.37083771 -11.37080307 -11.36060583* -11.35164930 R: 2.2e-06* 2.2e-06* 8.9e-04 1.3e-05 2.1e-05 2.2e-05 1.4e-05 1.9e-05 5.4e-06* 4.6e-05 LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111606* -11.45094933* -11.39464966 -11.38212319* -11.37936331 -11.37088604* -11.37083771* -11.37080307* -11.36060583* -11.35164932 R: 4.8e-07* 1.2e-06* 5.6e-04 9.8e-06* 1.0e-05 9.5e-06* 9.1e-06* 8.4e-06* 4.2e-06* 4.6e-05 LinDep: 1.2e-15* + Iter: 4 SS: 40 E: -11.53111606* -11.45094933* -11.39465087 -11.38212319* -11.37936331* -11.37088604* -11.37083771* -11.37080307* -11.36060583* -11.35164933 R: 1.3e-07* 5.5e-07* 2.8e-04 5.9e-06* 8.2e-06* 4.2e-06* 5.8e-06* 4.0e-06* 3.9e-06* 4.7e-05 LinDep: 2.7e-15* + Iter: 5 SS: 50 E: -11.53111606* -11.45094933* -11.39465120 -11.38212319* -11.37936331* -11.37088604* -11.37083771* -11.37080307* -11.36060583* -11.35164935 R: 3.3e-08* 2.0e-07* 1.4e-04 3.4e-06* 3.2e-06* 2.4e-06* 3.4e-06* 2.2e-06* 3.1e-06* 4.6e-05 LinDep: 4.4e-15* + Iter: 6 SS: 60 E: -11.53111606* -11.45094933* -11.39465126 -11.38212319* -11.37936331* -11.37088604* -11.37083771* -11.37080307* -11.36060583* -11.35164936 R: 1.1e-08* 7.1e-08* 5.5e-05 1.5e-06* 1.2e-06* 1.3e-06* 1.6e-06* 1.2e-06* 2.0e-06* 3.3e-05 LinDep: 1.3e-15* + Iter: 7 SS: 70 E: -11.53111606* -11.45094933* -11.39465127 -11.38212319* -11.37936331* -11.37088604* -11.37083771* -11.37080307* -11.36060583* -11.35164937 R: 3.4e-09* 3.4e-08* 2.7e-05 8.6e-07* 7.0e-07* 7.2e-07* 9.0e-07* 6.0e-07* 1.6e-06* 2.9e-05 LinDep: 4.9e-15* + Iter: 8 SS: 80 E: -11.53111606* -11.45094933* -11.39465127 -11.38212319* -11.37936331* -11.37088604* -11.37083771* -11.37080307* -11.36060583* -11.35164937 R: 1.1e-09* 1.2e-08* 1.1e-05 3.9e-07* 5.5e-07* 3.7e-07* 4.5e-07* 2.8e-07* 6.9e-07* 1.6e-05 LinDep: 2.6e-15* + Iter: 9 SS: 90 E: -11.53111606* -11.45094933* -11.39465128* -11.38212319* -11.37936331* -11.37088604* -11.37083771* -11.37080307* -11.36060583* -11.35164937* R: 4.5e-10* 4.0e-09* 3.7e-06* 1.4e-07* 4.1e-07* 2.8e-07* 2.5e-07* 1.9e-07* 2.7e-07* 7.1e-06* LinDep: 2.2e-16* + Diagonalization time: 3.870416 seconds + Compute : 0.130438 seconds (48.79 k allocations: 154.938 MiB) + Root Energy S2 + 1 -11.53111606 0.00000008 + 2 -11.45094933 2.00000003 + 3 -11.39465128 2.00000002 + 4 -11.38212319 2.00000012 + 5 -11.37936331 0.00000840 + 6 -11.37088604 0.34557027 + 7 -11.37083771 2.00044980 + 8 -11.37080307 5.65487674 + 9 -11.36060583 2.00000018 + 10 -11.35164937 2.00000071 + ==================================================================| + E(Reference): -11.53111489 -11.45094804 -11.39403627 -11.38212046 -11.37935985 -11.37088227 -11.37083344 -11.37079931 -11.36060323 -11.35164537 + E(PT2): -11.53111597 -11.45094923 -11.39450969 -11.38212298 -11.37936364 -11.37088628 -11.37083849 -11.37080347 -11.36060559 -11.35164948 + E(BST): -11.53111606 -11.45094933 -11.39465128 -11.38212319 -11.37936331 -11.37088604 -11.37083771 -11.37080307 -11.36060583 -11.35164937 + + + + + =================================================================== + BST Iteration: 6 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6136 → 1132 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.556330 seconds (242.85 k allocations: 128.143 MiB, 57.49% gc time) + Compute : 0.011202 seconds (43.32 k allocations: 12.815 MiB) + Root Energy S2 + 1 -11.53111489 0.00000100 + 2 -11.45094805 2.00000013 + 3 -11.39464829 2.00000035 + 4 -11.38212060 2.00000017 + 5 -11.37936046 0.00001140 + 6 -11.37088317 0.34557553 + 7 -11.37083478 2.00045067 + 8 -11.37080027 5.65487178 + 9 -11.36060325 2.00000026 + 10 -11.35164643 2.00000074 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.434712 seconds (662.57 k allocations: 1.356 GiB) + Now collect thread results : 0.000014 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13030 → 12962 + Iter: 2 12962 → 12962 + Compute Compressed FOIS: 1.452404 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.452404 seconds + + Compute PT1 wavefunction. Reference space dim: 1132 + + |...................................BST-PT2............................................ + Length of input FOIS: 12962 + Compute : 0.868505 seconds 6.78e-01 Gb + Compute : 0.183883 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00046622 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000379 + State 6: E(PT2) corr: -0.00000354 + State 7: E(PT2) corr: -0.00000470 + State 8: E(PT2) corr: -0.00000375 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000426 + Root E(0) E(2) + 1 -11.53111489 -11.53111597 + 2 -11.45094805 -11.45094923 + 3 -11.39464829 -11.39511451 + 4 -11.38212060 -11.38212307 + 5 -11.37936046 -11.37936425 + 6 -11.37088317 -11.37088671 + 7 -11.37083478 -11.37083948 + 8 -11.37080027 -11.37080401 + 9 -11.36060325 -11.36060560 + 10 -11.35164643 -11.35165069 + ......................................................................................| + Total time spent building PT1: 1.385672 seconds + FOIS compressed from: 12962 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1132 → 6100 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017414 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6100 + Cache Hamiltonian: 0.745448 seconds (105.08 k allocations: 1011.075 MiB) + Iter: 1 SS: 10 E: -11.53111606* -11.45094934* -11.39496953 -11.38212324 -11.37936392 -11.37088658 -11.37083878 -11.37080372 -11.36060584* -11.35165009 R: 3.8e-06* 4.8e-06* 2.1e-03 2.6e-05 2.6e-05 2.7e-05 3.3e-05 2.6e-05 9.0e-06* 8.1e-05 LinDep: 3.6e-15* + Iter: 2 SS: 20 E: -11.53111606* -11.45094934* -11.39500549 -11.38212325* -11.37936392 -11.37088658* -11.37083878* -11.37080372* -11.36060585* -11.35165017 R: 5.9e-07* 2.4e-06* 5.3e-04 6.9e-06* 1.6e-05 9.1e-06* 9.3e-06* 8.7e-06* 3.9e-06* 3.8e-05 LinDep: 2.3e-15* + Iter: 3 SS: 30 E: -11.53111606* -11.45094934* -11.39500742 -11.38212325* -11.37936392* -11.37088658* -11.37083878* -11.37080372* -11.36060585* -11.35165018 R: 1.4e-07* 1.2e-06* 2.8e-04 4.4e-06* 8.6e-06* 4.5e-06* 6.1e-06* 4.2e-06* 2.4e-06* 3.2e-05 LinDep: 4.8e-15* + Iter: 4 SS: 40 E: -11.53111606* -11.45094934* -11.39500779 -11.38212325* -11.37936392* -11.37088658* -11.37083878* -11.37080372* -11.36060585* -11.35165019 R: 3.8e-08* 3.2e-07* 1.7e-04 3.1e-06* 6.0e-06* 2.2e-06* 4.5e-06* 2.4e-06* 2.7e-06* 4.3e-05 LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111606* -11.45094934* -11.39500789 -11.38212325* -11.37936392* -11.37088658* -11.37083878* -11.37080372* -11.36060585* -11.35165021 R: 1.2e-08* 8.4e-08* 5.2e-05 1.1e-06* 2.1e-06* 1.0e-06* 2.0e-06* 1.0e-06* 2.1e-06* 4.3e-05 LinDep: 3.6e-15* + Iter: 6 SS: 60 E: -11.53111606* -11.45094934* -11.39500789 -11.38212325* -11.37936392* -11.37088658* -11.37083878* -11.37080372* -11.36060585* -11.35165022 R: 3.9e-09* 2.6e-08* 1.7e-05 4.0e-07* 8.6e-07* 5.3e-07* 8.3e-07* 4.9e-07* 1.0e-06* 2.4e-05 LinDep: 9.2e-15* + Iter: 7 SS: 70 E: -11.53111606* -11.45094934* -11.39500790* -11.38212325* -11.37936392* -11.37088658* -11.37083878* -11.37080372* -11.36060585* -11.35165022 R: 1.3e-09* 9.7e-09* 5.8e-06* 1.6e-07* 6.3e-07* 3.6e-07* 4.2e-07* 2.8e-07* 5.2e-07* 1.2e-05 LinDep: 9.3e-15* + Iter: 8 SS: 80 E: -11.53111606* -11.45094934* -11.39500790* -11.38212325* -11.37936392* -11.37088658* -11.37083878* -11.37080372* -11.36060585* -11.35165022* R: 4.3e-10* 4.7e-09* 2.5e-06* 7.0e-08* 5.0e-07* 2.8e-07* 2.6e-07* 1.8e-07* 3.0e-07* 7.5e-06* LinDep: 1.1e-14* + Diagonalization time: 3.502766 seconds + Compute : 0.134058 seconds (49.09 k allocations: 153.269 MiB) + Root Energy S2 + 1 -11.53111606 0.00000007 + 2 -11.45094934 2.00000003 + 3 -11.39500790 2.00000001 + 4 -11.38212325 2.00000011 + 5 -11.37936392 0.00001027 + 6 -11.37088658 0.33055788 + 7 -11.37083878 2.00044269 + 8 -11.37080372 5.66988203 + 9 -11.36060585 2.00000017 + 10 -11.35165022 2.00000069 + ==================================================================| + E(Reference): -11.53111489 -11.45094805 -11.39464829 -11.38212060 -11.37936046 -11.37088317 -11.37083478 -11.37080027 -11.36060325 -11.35164643 + E(PT2): -11.53111597 -11.45094923 -11.39511451 -11.38212307 -11.37936425 -11.37088671 -11.37083948 -11.37080401 -11.36060560 -11.35165069 + E(BST): -11.53111606 -11.45094934 -11.39500790 -11.38212325 -11.37936392 -11.37088658 -11.37083878 -11.37080372 -11.36060585 -11.35165022 + + + + + =================================================================== + BST Iteration: 7 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6100 → 1132 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.263337 seconds (244.71 k allocations: 128.231 MiB) + Compute : 0.011453 seconds (43.95 k allocations: 12.844 MiB) + Root Energy S2 + 1 -11.53111489 0.00000099 + 2 -11.45094805 2.00000012 + 3 -11.39500493 2.00000033 + 4 -11.38212065 2.00000017 + 5 -11.37936107 0.00001328 + 6 -11.37088370 0.33056340 + 7 -11.37083585 2.00044367 + 8 -11.37080091 5.66987709 + 9 -11.36060327 2.00000025 + 10 -11.35164727 2.00000073 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.837386 seconds (662.70 k allocations: 1.356 GiB, 15.25% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13030 → 12962 + Iter: 2 12962 → 12962 + Compute Compressed FOIS: 1.855031 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.855031 seconds + + Compute PT1 wavefunction. Reference space dim: 1132 + + |...................................BST-PT2............................................ + Length of input FOIS: 12962 + Compute : 0.719755 seconds 5.42e-01 Gb + Compute : 0.004380 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00045446 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000379 + State 6: E(PT2) corr: -0.00000340 + State 7: E(PT2) corr: -0.00000452 + State 8: E(PT2) corr: -0.00000359 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000431 + Root E(0) E(2) + 1 -11.53111489 -11.53111597 + 2 -11.45094805 -11.45094924 + 3 -11.39500493 -11.39545939 + 4 -11.38212065 -11.38212311 + 5 -11.37936107 -11.37936486 + 6 -11.37088370 -11.37088710 + 7 -11.37083585 -11.37084037 + 8 -11.37080091 -11.37080450 + 9 -11.36060327 -11.36060561 + 10 -11.35164727 -11.35165157 + ......................................................................................| + Total time spent building PT1: 0.988810 seconds + FOIS compressed from: 12962 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1132 → 6136 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019328 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6136 + Cache Hamiltonian: 0.735237 seconds (107.63 k allocations: 1.007 GiB) + Iter: 1 SS: 10 E: -11.53111606* -11.45094934 -11.39532886 -11.38212330 -11.37936453 -11.37088701 -11.37083973 -11.37080426 -11.36060586 -11.35165100 R: 6.8e-06* 1.0e-05 8.0e-04 1.4e-05 1.9e-05 1.9e-05 1.6e-05 1.6e-05 1.7e-05 3.7e-05 LinDep: 2.4e-15* + Iter: 2 SS: 20 E: -11.53111606* -11.45094934* -11.39533556 -11.38212330* -11.37936453 -11.37088701* -11.37083973* -11.37080426* -11.36060586* -11.35165102 R: 1.5e-06* 1.4e-06* 3.7e-04 5.7e-06* 1.6e-05 6.1e-06* 5.7e-06* 5.5e-06* 3.6e-06* 3.1e-05 LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111606* -11.45094934* -11.39533651 -11.38212330* -11.37936453* -11.37088701* -11.37083973* -11.37080426* -11.36060586* -11.35165104 R: 4.0e-07* 3.5e-07* 1.8e-04 3.2e-06* 6.8e-06* 3.3e-06* 3.8e-06* 2.8e-06* 2.7e-06* 3.6e-05 LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111606* -11.45094934* -11.39533660 -11.38212330* -11.37936453* -11.37088701* -11.37083973* -11.37080426* -11.36060586* -11.35165104 R: 9.5e-08* 9.0e-08* 7.0e-05 1.4e-06* 2.9e-06* 1.6e-06* 2.3e-06* 1.6e-06* 2.1e-06* 3.2e-05 LinDep: 2.7e-15* + Iter: 5 SS: 50 E: -11.53111606* -11.45094934* -11.39533662 -11.38212330* -11.37936453* -11.37088701* -11.37083973* -11.37080426* -11.36060586* -11.35165105 R: 2.6e-08* 2.8e-08* 4.7e-05 1.0e-06* 1.7e-06* 7.4e-07* 1.4e-06* 7.1e-07* 2.1e-06* 3.9e-05 LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111606* -11.45094934* -11.39533663 -11.38212330* -11.37936453* -11.37088701* -11.37083973* -11.37080426* -11.36060586* -11.35165106 R: 8.7e-09* 9.5e-09* 2.2e-05 5.7e-07* 9.8e-07* 5.1e-07* 8.2e-07* 3.6e-07* 1.5e-06* 3.8e-05 LinDep: 3.0e-15* + Iter: 7 SS: 70 E: -11.53111606* -11.45094934* -11.39533663* -11.38212330* -11.37936453* -11.37088701* -11.37083973* -11.37080426* -11.36060586* -11.35165107 R: 2.7e-09* 3.8e-09* 7.1e-06* 2.1e-07* 5.6e-07* 3.4e-07* 3.8e-07* 2.5e-07* 6.4e-07* 1.8e-05 LinDep: 5.6e-16* + Iter: 8 SS: 80 E: -11.53111606* -11.45094934* -11.39533663* -11.38212330* -11.37936453* -11.37088701* -11.37083973* -11.37080426* -11.36060586* -11.35165107* R: 1.0e-09* 1.7e-09* 3.1e-06* 9.7e-08* 4.7e-07* 2.3e-07* 2.1e-07* 1.4e-07* 3.5e-07* 8.9e-06* LinDep: 7.3e-15* + Diagonalization time: 3.696316 seconds + Compute : 0.129324 seconds (49.01 k allocations: 154.951 MiB) + Root Energy S2 + 1 -11.53111606 0.00000007 + 2 -11.45094934 2.00000003 + 3 -11.39533663 1.99999999 + 4 -11.38212330 2.00000011 + 5 -11.37936453 0.00001005 + 6 -11.37088701 0.31618149 + 7 -11.37083973 2.00043350 + 8 -11.37080426 5.68425126 + 9 -11.36060586 2.00000017 + 10 -11.35165107 2.00000068 + ==================================================================| + E(Reference): -11.53111489 -11.45094805 -11.39500493 -11.38212065 -11.37936107 -11.37088370 -11.37083585 -11.37080091 -11.36060327 -11.35164727 + E(PT2): -11.53111597 -11.45094924 -11.39545939 -11.38212311 -11.37936486 -11.37088710 -11.37084037 -11.37080450 -11.36060561 -11.35165157 + E(BST): -11.53111606 -11.45094934 -11.39533663 -11.38212330 -11.37936453 -11.37088701 -11.37083973 -11.37080426 -11.36060586 -11.35165107 + + + + + =================================================================== + BST Iteration: 8 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6136 → 1132 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.258521 seconds (245.57 k allocations: 128.276 MiB) + Compute : 0.011611 seconds (44.00 k allocations: 12.843 MiB) + Root Energy S2 + 1 -11.53111489 0.00000099 + 2 -11.45094806 2.00000012 + 3 -11.39533368 2.00000032 + 4 -11.38212071 2.00000017 + 5 -11.37936168 0.00001306 + 6 -11.37088412 0.31618721 + 7 -11.37083679 2.00043452 + 8 -11.37080145 5.68424630 + 9 -11.36060328 2.00000024 + 10 -11.35164812 2.00000071 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000068 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.565124 seconds (663.20 k allocations: 1.356 GiB) + Now collect thread results : 0.000013 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13030 → 12962 + Iter: 2 12962 → 12962 + Compute Compressed FOIS: 1.591232 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.591232 seconds + + Compute PT1 wavefunction. Reference space dim: 1132 + + |...................................BST-PT2............................................ + Length of input FOIS: 12962 + Compute : 0.812006 seconds 6.79e-01 Gb + Compute : 0.004490 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00045642 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000380 + State 6: E(PT2) corr: -0.00000336 + State 7: E(PT2) corr: -0.00000444 + State 8: E(PT2) corr: -0.00000352 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000457 + Root E(0) E(2) + 1 -11.53111489 -11.53111597 + 2 -11.45094806 -11.45094924 + 3 -11.39533368 -11.39579010 + 4 -11.38212071 -11.38212316 + 5 -11.37936168 -11.37936548 + 6 -11.37088412 -11.37088748 + 7 -11.37083679 -11.37084123 + 8 -11.37080145 -11.37080497 + 9 -11.36060328 -11.36060563 + 10 -11.35164812 -11.35165269 + ......................................................................................| + Total time spent building PT1: 1.512399 seconds + FOIS compressed from: 12962 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1132 → 6100 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017576 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6100 + Cache Hamiltonian: 0.744759 seconds (112.51 k allocations: 1011.437 MiB, 2.30% compilation time) + Iter: 1 SS: 10 E: -11.53111606* -11.45094935* -11.39565856 -11.38212335 -11.37936514 -11.37088740* -11.37084062 -11.37080475* -11.36060587* -11.35165195 R: 1.2e-06* 1.5e-06* 8.7e-04 1.0e-05 1.6e-05 7.9e-06* 1.2e-05 7.8e-06* 4.0e-06* 3.9e-05 LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111606* -11.45094935* -11.39566688 -11.38212335* -11.37936514* -11.37088740* -11.37084062* -11.37080475* -11.36060587* -11.35165198 R: 2.6e-07* 4.7e-07* 2.7e-04 3.9e-06* 9.0e-06* 2.6e-06* 4.0e-06* 2.5e-06* 2.3e-06* 3.0e-05 LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111606* -11.45094935* -11.39566750 -11.38212335* -11.37936514* -11.37088740* -11.37084062* -11.37080475* -11.36060587* -11.35165199 R: 5.9e-08* 2.8e-07* 1.8e-04 3.1e-06* 3.2e-06* 1.7e-06* 3.5e-06* 1.6e-06* 2.4e-06* 4.0e-05 LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111606* -11.45094935* -11.39566760 -11.38212335* -11.37936514* -11.37088740* -11.37084062* -11.37080475* -11.36060587* -11.35165200 R: 1.9e-08* 1.1e-07* 6.6e-05 1.4e-06* 1.7e-06* 9.3e-07* 1.9e-06* 9.3e-07* 2.5e-06* 4.0e-05 LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111606* -11.45094935* -11.39566762 -11.38212335* -11.37936514* -11.37088740* -11.37084062* -11.37080475* -11.36060587* -11.35165202 R: 5.7e-09* 2.8e-08* 2.3e-05 5.7e-07* 1.3e-06* 5.4e-07* 9.4e-07* 4.3e-07* 1.6e-06* 4.3e-05 LinDep: 4.4e-15* + Iter: 6 SS: 60 E: -11.53111606* -11.45094935* -11.39566762* -11.38212335* -11.37936514* -11.37088740* -11.37084062* -11.37080475* -11.36060587* -11.35165203 R: 1.8e-09* 9.1e-09* 7.5e-06* 2.0e-07* 7.4e-07* 4.0e-07* 3.9e-07* 2.6e-07* 6.1e-07* 1.8e-05 LinDep: 1.8e-15* + Iter: 7 SS: 70 E: -11.53111606* -11.45094935* -11.39566762* -11.38212335* -11.37936514* -11.37088740* -11.37084062* -11.37080475* -11.36060587* -11.35165203 R: 6.1e-10* 3.0e-09* 3.7e-06* 9.7e-08* 4.3e-07* 2.5e-07* 2.0e-07* 1.6e-07* 3.4e-07* 1.1e-05 LinDep: 1.6e-15* + Iter: 8 SS: 80 E: -11.53111606* -11.45094935* -11.39566762* -11.38212335* -11.37936514* -11.37088740* -11.37084062* -11.37080475* -11.36060587* -11.35165203 R: 2.2e-10* 1.2e-09* 1.7e-06* 5.0e-08* 3.8e-07* 1.5e-07* 1.2e-07* 1.0e-07* 2.8e-07* 1.1e-05 LinDep: 1.1e-16* + Iter: 9 SS: 90 E: -11.53111606* -11.45094935* -11.39566762* -11.38212335* -11.37936514* -11.37088740* -11.37084062* -11.37080475* -11.36060587* -11.35165203* R: 8.0e-11* 5.4e-10* 8.1e-07* 2.3e-08* 3.0e-07* 8.3e-08* 8.2e-08* 7.2e-08* 2.2e-07* 8.1e-06* LinDep: 1.1e-14* + Diagonalization time: 4.044084 seconds + Compute : 0.128052 seconds (49.09 k allocations: 153.270 MiB) + Root Energy S2 + 1 -11.53111606 0.00000007 + 2 -11.45094935 2.00000003 + 3 -11.39566762 1.99999998 + 4 -11.38212335 2.00000011 + 5 -11.37936514 0.00001019 + 6 -11.37088740 0.30196096 + 7 -11.37084062 2.00042595 + 8 -11.37080475 5.69846236 + 9 -11.36060587 2.00000016 + 10 -11.35165203 2.00000066 + ==================================================================| + E(Reference): -11.53111489 -11.45094806 -11.39533368 -11.38212071 -11.37936168 -11.37088412 -11.37083679 -11.37080145 -11.36060328 -11.35164812 + E(PT2): -11.53111597 -11.45094924 -11.39579010 -11.38212316 -11.37936548 -11.37088748 -11.37084123 -11.37080497 -11.36060563 -11.35165269 + E(BST): -11.53111606 -11.45094935 -11.39566762 -11.38212335 -11.37936514 -11.37088740 -11.37084062 -11.37080475 -11.36060587 -11.35165203 + + + + + =================================================================== + BST Iteration: 9 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6100 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.238433 seconds (248.94 k allocations: 131.002 MiB) + Compute : 0.011483 seconds (43.73 k allocations: 13.197 MiB) + Root Energy S2 + 1 -11.53111490 0.00000099 + 2 -11.45094806 2.00000012 + 3 -11.39566473 2.00000030 + 4 -11.38212076 2.00000016 + 5 -11.37936229 0.00001320 + 6 -11.37088454 0.30196621 + 7 -11.37083768 2.00042699 + 8 -11.37080196 5.69845711 + 9 -11.36060331 2.00000024 + 10 -11.35164925 2.00000069 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.662673 seconds (664.39 k allocations: 1.370 GiB) + Now collect thread results : 0.000013 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13030 → 12962 + Iter: 2 12962 → 12962 + Compute Compressed FOIS: 1.690675 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.690675 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 12962 + Compute : 1.344534 seconds 6.89e-01 Gb + Compute : 0.004532 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00045567 + State 4: E(PT2) corr: -0.00000245 + State 5: E(PT2) corr: -0.00000381 + State 6: E(PT2) corr: -0.00000331 + State 7: E(PT2) corr: -0.00000439 + State 8: E(PT2) corr: -0.00000346 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000479 + Root E(0) E(2) + 1 -11.53111490 -11.53111597 + 2 -11.45094806 -11.45094924 + 3 -11.39566473 -11.39612041 + 4 -11.38212076 -11.38212321 + 5 -11.37936229 -11.37936609 + 6 -11.37088454 -11.37088785 + 7 -11.37083768 -11.37084208 + 8 -11.37080196 -11.37080542 + 9 -11.36060331 -11.36060564 + 10 -11.35164925 -11.35165404 + ......................................................................................| + Total time spent building PT1: 2.133031 seconds + FOIS compressed from: 12962 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6100 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.022152 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6100 + Cache Hamiltonian: 0.809421 seconds (113.21 k allocations: 1011.446 MiB) + Iter: 1 SS: 10 E: -11.53111606* -11.45094935* -11.39598816 -11.38212340 -11.37936575 -11.37088778* -11.37084148 -11.37080522* -11.36060589* -11.35165303 R: 1.2e-06* 1.1e-06* 1.1e-03 1.2e-05 1.6e-05 5.7e-06* 1.1e-05 5.8e-06* 4.0e-06* 4.7e-05 LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111606* -11.45094935* -11.39599808 -11.38212340* -11.37936575* -11.37088778* -11.37084149* -11.37080522* -11.36060589* -11.35165306 R: 2.5e-07* 3.5e-07* 4.2e-04 5.8e-06* 7.8e-06* 2.1e-06* 5.1e-06* 2.0e-06* 2.7e-06* 4.1e-05 LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111606* -11.45094935* -11.39599921 -11.38212340* -11.37936575* -11.37088778* -11.37084149* -11.37080522* -11.36060589* -11.35165308 R: 5.3e-08* 1.6e-07* 1.8e-04 3.0e-06* 2.8e-06* 1.5e-06* 3.6e-06* 1.5e-06* 3.1e-06* 4.7e-05 LinDep: 2.8e-15* + Iter: 4 SS: 40 E: -11.53111606* -11.45094935* -11.39599933 -11.38212340* -11.37936575* -11.37088778* -11.37084149* -11.37080522* -11.36060589* -11.35165311 R: 1.5e-08* 7.7e-08* 8.8e-05 1.7e-06* 1.7e-06* 8.1e-07* 2.3e-06* 7.8e-07* 2.5e-06* 5.7e-05 LinDep: 0.0e+00* + Iter: 5 SS: 50 E: -11.53111606* -11.45094935* -11.39599936 -11.38212340* -11.37936575* -11.37088778* -11.37084149* -11.37080522* -11.36060589* -11.35165313 R: 4.5e-09* 2.4e-08* 3.6e-05 7.7e-07* 1.2e-06* 4.8e-07* 1.0e-06* 3.6e-07* 1.3e-06* 3.8e-05 LinDep: 1.4e-15* + Iter: 6 SS: 60 E: -11.53111606* -11.45094935* -11.39599936 -11.38212340* -11.37936576* -11.37088778* -11.37084149* -11.37080522* -11.36060589* -11.35165313 R: 1.5e-09* 7.4e-09* 1.3e-05 3.0e-07* 6.3e-07* 3.5e-07* 4.4e-07* 2.3e-07* 4.9e-07* 1.5e-05 LinDep: 1.3e-15* + Iter: 7 SS: 70 E: -11.53111606* -11.45094935* -11.39599936* -11.38212340* -11.37936576* -11.37088778* -11.37084149* -11.37080522* -11.36060589* -11.35165313 R: 5.0e-10* 2.6e-09* 5.4e-06* 1.4e-07* 4.1e-07* 1.9e-07* 2.2e-07* 1.4e-07* 2.8e-07* 1.1e-05 LinDep: 1.3e-15* + Iter: 8 SS: 80 E: -11.53111606* -11.45094935* -11.39599936* -11.38212340* -11.37936576* -11.37088778* -11.37084149* -11.37080522* -11.36060589* -11.35165313* R: 1.8e-10* 8.5e-10* 2.5e-06* 6.7e-08* 3.6e-07* 1.1e-07* 1.1e-07* 8.1e-08* 1.6e-07* 8.6e-06* LinDep: 3.1e-15* + Diagonalization time: 3.512373 seconds + Compute : 0.133461 seconds (49.77 k allocations: 153.297 MiB) + Root Energy S2 + 1 -11.53111606 0.00000007 + 2 -11.45094935 2.00000003 + 3 -11.39599936 1.99999996 + 4 -11.38212340 2.00000010 + 5 -11.37936576 0.00001024 + 6 -11.37088778 0.28908176 + 7 -11.37084149 2.00041745 + 8 -11.37080522 5.71133274 + 9 -11.36060589 2.00000016 + 10 -11.35165313 2.00000065 + ==================================================================| + E(Reference): -11.53111490 -11.45094806 -11.39566473 -11.38212076 -11.37936229 -11.37088454 -11.37083768 -11.37080196 -11.36060331 -11.35164925 + E(PT2): -11.53111597 -11.45094924 -11.39612041 -11.38212321 -11.37936609 -11.37088785 -11.37084208 -11.37080542 -11.36060564 -11.35165404 + E(BST): -11.53111606 -11.45094935 -11.39599936 -11.38212340 -11.37936576 -11.37088778 -11.37084149 -11.37080522 -11.36060589 -11.35165313 + + + + + =================================================================== + BST Iteration: 10 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6100 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.404086 seconds (242.50 k allocations: 78.815 MiB) + Compute : 0.014712 seconds (43.98 k allocations: 13.211 MiB) + Root Energy S2 + 1 -11.53111490 0.00000098 + 2 -11.45094806 2.00000012 + 3 -11.39599650 2.00000029 + 4 -11.38212081 2.00000016 + 5 -11.37936289 0.00001325 + 6 -11.37088491 0.28908703 + 7 -11.37083855 2.00041846 + 8 -11.37080243 5.71132746 + 9 -11.36060332 2.00000023 + 10 -11.35165034 2.00000068 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.616520 seconds (664.03 k allocations: 1.370 GiB) + Now collect thread results : 0.000018 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13030 → 12962 + Iter: 2 12962 → 12962 + Compute Compressed FOIS: 1.635880 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.635880 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 12962 + Compute : 1.484340 seconds 6.54e-01 Gb + Compute : 0.010262 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00045227 + State 4: E(PT2) corr: -0.00000244 + State 5: E(PT2) corr: -0.00000381 + State 6: E(PT2) corr: -0.00000330 + State 7: E(PT2) corr: -0.00000435 + State 8: E(PT2) corr: -0.00000343 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000518 + Root E(0) E(2) + 1 -11.53111490 -11.53111597 + 2 -11.45094806 -11.45094925 + 3 -11.39599650 -11.39644877 + 4 -11.38212081 -11.38212325 + 5 -11.37936289 -11.37936671 + 6 -11.37088491 -11.37088822 + 7 -11.37083855 -11.37084289 + 8 -11.37080243 -11.37080586 + 9 -11.36060332 -11.36060566 + 10 -11.35165034 -11.35165552 + ......................................................................................| + Total time spent building PT1: 1.769534 seconds + FOIS compressed from: 12962 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6136 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.023401 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6136 + Cache Hamiltonian: 0.907344 seconds (113.86 k allocations: 1.008 GiB) + Iter: 1 SS: 10 E: -11.53111606* -11.45094935 -11.39631933 -11.38212345 -11.37936637 -11.37088815 -11.37084232* -11.37080567 -11.36060590 -11.35165427 R: 6.9e-06* 1.0e-05 7.1e-04 1.3e-05 1.8e-05 1.4e-05 9.1e-06* 1.1e-05 1.7e-05 4.2e-05 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111606* -11.45094935* -11.39632540 -11.38212345* -11.37936637 -11.37088815* -11.37084232* -11.37080567* -11.36060590* -11.35165431 R: 1.3e-06* 1.4e-06* 2.7e-04 4.3e-06* 1.6e-05 3.3e-06* 4.3e-06* 2.7e-06* 3.5e-06* 3.1e-05 LinDep: 2.9e-15* + Iter: 3 SS: 30 E: -11.53111606* -11.45094935* -11.39632585 -11.38212345* -11.37936637* -11.37088815* -11.37084232* -11.37080567* -11.36060590* -11.35165432 R: 3.5e-07* 3.3e-07* 1.7e-04 3.0e-06* 6.3e-06* 1.6e-06* 3.3e-06* 1.5e-06* 2.9e-06* 4.4e-05 LinDep: 2.9e-15* + Iter: 4 SS: 40 E: -11.53111606* -11.45094935* -11.39632595 -11.38212345* -11.37936637* -11.37088815* -11.37084232* -11.37080567* -11.36060590* -11.35165434 R: 9.2e-08* 9.4e-08* 7.8e-05 1.6e-06* 2.3e-06* 9.5e-07* 2.2e-06* 8.8e-07* 2.9e-06* 5.9e-05 LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111606* -11.45094935* -11.39632597 -11.38212345* -11.37936637* -11.37088815* -11.37084232* -11.37080567* -11.36060590* -11.35165437 R: 2.6e-08* 4.5e-08* 3.2e-05 7.5e-07* 1.3e-06* 4.9e-07* 1.1e-06* 4.5e-07* 2.0e-06* 5.5e-05 LinDep: 4.9e-15* + Iter: 6 SS: 60 E: -11.53111606* -11.45094935* -11.39632598 -11.38212345* -11.37936637* -11.37088815* -11.37084232* -11.37080567* -11.36060590* -11.35165438 R: 8.3e-09* 2.1e-08* 1.2e-05 3.2e-07* 1.0e-06* 3.6e-07* 5.5e-07* 2.3e-07* 1.1e-06* 3.1e-05 LinDep: 1.2e-14* + Iter: 7 SS: 70 E: -11.53111606* -11.45094935* -11.39632598* -11.38212345* -11.37936637* -11.37088815* -11.37084232* -11.37080567* -11.36060590* -11.35165438 R: 2.6e-09* 7.5e-09* 3.6e-06* 1.2e-07* 5.6e-07* 2.5e-07* 2.7e-07* 1.5e-07* 5.3e-07* 1.5e-05 LinDep: 1.0e-14* + Iter: 8 SS: 80 E: -11.53111606* -11.45094935* -11.39632598* -11.38212345* -11.37936637* -11.37088815* -11.37084232* -11.37080567* -11.36060590* -11.35165438 R: 9.3e-10* 2.7e-09* 1.8e-06* 5.6e-08* 3.8e-07* 1.4e-07* 1.4e-07* 8.9e-08* 3.3e-07* 1.1e-05 LinDep: 1.0e-14* + Iter: 9 SS: 90 E: -11.53111606* -11.45094935* -11.39632598* -11.38212345* -11.37936637* -11.37088815* -11.37084232* -11.37080567* -11.36060590* -11.35165438* R: 3.4e-10* 8.8e-10* 8.8e-07* 2.5e-08* 3.2e-07* 8.1e-08* 8.5e-08* 6.0e-08* 2.6e-07* 1.0e-05* LinDep: 8.2e-15* + Diagonalization time: 4.275780 seconds + Compute : 0.314518 seconds (50.25 k allocations: 154.993 MiB, 71.15% gc time) + Root Energy S2 + 1 -11.53111606 0.00000007 + 2 -11.45094935 2.00000003 + 3 -11.39632598 1.99999995 + 4 -11.38212345 2.00000010 + 5 -11.37936637 0.00001027 + 6 -11.37088815 0.27648220 + 7 -11.37084232 2.00040771 + 8 -11.37080567 5.72392476 + 9 -11.36060590 2.00000015 + 10 -11.35165438 2.00000063 + ==================================================================| + E(Reference): -11.53111490 -11.45094806 -11.39599650 -11.38212081 -11.37936289 -11.37088491 -11.37083855 -11.37080243 -11.36060332 -11.35165034 + E(PT2): -11.53111597 -11.45094925 -11.39644877 -11.38212325 -11.37936671 -11.37088822 -11.37084289 -11.37080586 -11.36060566 -11.35165552 + E(BST): -11.53111606 -11.45094935 -11.39632598 -11.38212345 -11.37936637 -11.37088815 -11.37084232 -11.37080567 -11.36060590 -11.35165438 + + + + + =================================================================== + BST Iteration: 11 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6136 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.241268 seconds (246.00 k allocations: 130.893 MiB) + Compute : 0.012171 seconds (44.02 k allocations: 13.216 MiB) + Root Energy S2 + 1 -11.53111490 0.00000098 + 2 -11.45094807 2.00000011 + 3 -11.39632313 2.00000028 + 4 -11.38212085 2.00000016 + 5 -11.37936350 0.00001328 + 6 -11.37088528 0.27648748 + 7 -11.37083939 2.00040874 + 8 -11.37080288 5.72391946 + 9 -11.36060333 2.00000023 + 10 -11.35165159 2.00000066 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.366805 seconds (664.06 k allocations: 1.370 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13030 → 12962 + Iter: 2 12962 → 12962 + Compute Compressed FOIS: 1.382999 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.382999 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 12962 + Compute : 0.710551 seconds 6.90e-01 Gb + Compute : 0.004439 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000108 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00045128 + State 4: E(PT2) corr: -0.00000244 + State 5: E(PT2) corr: -0.00000382 + State 6: E(PT2) corr: -0.00000330 + State 7: E(PT2) corr: -0.00000431 + State 8: E(PT2) corr: -0.00000340 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000580 + Root E(0) E(2) + 1 -11.53111490 -11.53111597 + 2 -11.45094807 -11.45094925 + 3 -11.39632313 -11.39677441 + 4 -11.38212085 -11.38212329 + 5 -11.37936350 -11.37936732 + 6 -11.37088528 -11.37088858 + 7 -11.37083939 -11.37084370 + 8 -11.37080288 -11.37080628 + 9 -11.36060333 -11.36060567 + 10 -11.35165159 -11.35165738 + ......................................................................................| + Total time spent building PT1: 0.997767 seconds + FOIS compressed from: 12962 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6136 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018129 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6136 + Cache Hamiltonian: 0.940127 seconds (113.28 k allocations: 1023.514 MiB, 25.75% gc time) + Iter: 1 SS: 10 E: -11.53111606* -11.45094936* -11.39664508 -11.38212349* -11.37936698 -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165571 R: 1.0e-06* 2.1e-06* 7.2e-04 8.0e-06* 1.6e-05 4.3e-06* 7.7e-06* 4.3e-06* 3.4e-06* 4.4e-05 LinDep: 5.6e-16* + Iter: 2 SS: 20 E: -11.53111606* -11.45094936* -11.39665137 -11.38212349* -11.37936698* -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165576 R: 2.0e-07* 1.4e-06* 2.6e-04 3.6e-06* 7.7e-06* 2.0e-06* 3.7e-06* 1.7e-06* 2.2e-06* 3.5e-05 LinDep: 4.3e-15* + Iter: 3 SS: 30 E: -11.53111606* -11.45094936* -11.39665180 -11.38212349* -11.37936698* -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165578 R: 4.2e-08* 3.8e-07* 1.7e-04 2.9e-06* 3.4e-06* 1.4e-06* 3.3e-06* 1.2e-06* 2.9e-06* 5.4e-05 LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111606* -11.45094936* -11.39665192 -11.38212349* -11.37936698* -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165580 R: 1.2e-08* 9.4e-08* 5.8e-05 1.2e-06* 1.9e-06* 7.6e-07* 1.8e-06* 6.8e-07* 2.7e-06* 6.5e-05 LinDep: 3.6e-15* + Iter: 5 SS: 50 E: -11.53111606* -11.45094936* -11.39665193 -11.38212349* -11.37936698* -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165583 R: 4.2e-09* 3.1e-08* 1.9e-05 4.7e-07* 1.2e-06* 4.6e-07* 8.4e-07* 3.2e-07* 1.9e-06* 6.2e-05 LinDep: 4.4e-15* + Iter: 6 SS: 60 E: -11.53111606* -11.45094936* -11.39665193* -11.38212349* -11.37936698* -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165585 R: 1.4e-09* 1.2e-08* 8.5e-06* 2.2e-07* 6.7e-07* 3.4e-07* 4.0e-07* 2.1e-07* 7.4e-07* 3.0e-05 LinDep: 3.8e-15* + Iter: 7 SS: 70 E: -11.53111606* -11.45094936* -11.39665193* -11.38212349* -11.37936698* -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165586 R: 4.2e-10* 5.0e-09* 4.0e-06* 1.0e-07* 4.6e-07* 1.7e-07* 1.9e-07* 1.2e-07* 3.0e-07* 1.3e-05 LinDep: 6.7e-15* + Iter: 8 SS: 80 E: -11.53111606* -11.45094936* -11.39665193* -11.38212349* -11.37936698* -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165586 R: 1.5e-10* 1.9e-09* 2.2e-06* 5.9e-08* 4.0e-07* 9.3e-08* 1.0e-07* 6.9e-08* 2.0e-07* 1.3e-05 LinDep: 8.2e-15* + Iter: 9 SS: 90 E: -11.53111606* -11.45094936* -11.39665193* -11.38212349* -11.37936698* -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165586 R: 5.2e-11* 7.5e-10* 1.1e-06* 3.1e-08* 2.5e-07* 5.4e-08* 5.8e-08* 5.2e-08* 1.3e-07* 1.0e-05 LinDep: 1.0e-14* + Iter: 10 SS: 100 E: -11.53111606* -11.45094936* -11.39665193* -11.38212349* -11.37936698* -11.37088852* -11.37084314* -11.37080611* -11.36060591* -11.35165586* R: 2.0e-11* 3.2e-10* 5.1e-07* 1.6e-08* 1.4e-07* 3.2e-08* 3.8e-08* 4.2e-08* 7.6e-08* 6.0e-06* LinDep: 1.3e-14* + Diagonalization time: 3.837172 seconds + Compute : 0.429017 seconds (50.05 k allocations: 154.989 MiB, 53.64% gc time) + Root Energy S2 + 1 -11.53111606 0.00000007 + 2 -11.45094936 2.00000003 + 3 -11.39665193 1.99999993 + 4 -11.38212349 2.00000010 + 5 -11.37936698 0.00001039 + 6 -11.37088852 0.26454241 + 7 -11.37084314 2.00040185 + 8 -11.37080611 5.73585339 + 9 -11.36060591 2.00000015 + 10 -11.35165586 2.00000062 + ==================================================================| + E(Reference): -11.53111490 -11.45094807 -11.39632313 -11.38212085 -11.37936350 -11.37088528 -11.37083939 -11.37080288 -11.36060333 -11.35165159 + E(PT2): -11.53111597 -11.45094925 -11.39677441 -11.38212329 -11.37936732 -11.37088858 -11.37084370 -11.37080628 -11.36060567 -11.35165738 + E(BST): -11.53111606 -11.45094936 -11.39665193 -11.38212349 -11.37936698 -11.37088852 -11.37084314 -11.37080611 -11.36060591 -11.35165586 + + + + + =================================================================== + BST Iteration: 12 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6136 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.234999 seconds (247.02 k allocations: 130.942 MiB) + Compute : 0.012647 seconds (44.10 k allocations: 13.216 MiB) + Root Energy S2 + 1 -11.53111490 0.00000098 + 2 -11.45094807 2.00000011 + 3 -11.39664910 2.00000026 + 4 -11.38212090 2.00000015 + 5 -11.37936412 0.00001340 + 6 -11.37088565 0.26454772 + 7 -11.37084020 2.00040287 + 8 -11.37080332 5.73584808 + 9 -11.36060335 2.00000022 + 10 -11.35165305 2.00000065 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.369939 seconds (664.17 k allocations: 1.370 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13008 → 12940 + Iter: 2 12940 → 12940 + Compute Compressed FOIS: 1.386678 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.386678 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 12940 + Compute : 0.828803 seconds 6.86e-01 Gb + Compute : 0.004476 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00045016 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000383 + State 6: E(PT2) corr: -0.00000329 + State 7: E(PT2) corr: -0.00000428 + State 8: E(PT2) corr: -0.00000337 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000687 + Root E(0) E(2) + 1 -11.53111490 -11.53111597 + 2 -11.45094807 -11.45094925 + 3 -11.39664910 -11.39709926 + 4 -11.38212090 -11.38212333 + 5 -11.37936412 -11.37936794 + 6 -11.37088565 -11.37088894 + 7 -11.37084020 -11.37084448 + 8 -11.37080332 -11.37080669 + 9 -11.36060335 -11.36060569 + 10 -11.35165305 -11.35165992 + ......................................................................................| + Total time spent building PT1: 1.103676 seconds + FOIS compressed from: 12940 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6136 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.024135 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6136 + Cache Hamiltonian: 1.015327 seconds (116.02 k allocations: 1.008 GiB, 17.11% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094936* -11.39696966 -11.38212353* -11.37936760 -11.37088888* -11.37084395 -11.37080653* -11.36060593* -11.35165746 R: 1.1e-06* 1.0e-06* 8.0e-04 8.7e-06* 1.6e-05 6.2e-06* 1.0e-05 6.4e-06* 4.1e-06* 5.2e-05 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094936* -11.39697681 -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165752 R: 2.1e-07* 3.4e-07* 3.1e-04 4.2e-06* 7.9e-06* 2.3e-06* 4.4e-06* 2.2e-06* 2.2e-06* 4.1e-05 LinDep: 3.9e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094936* -11.39697743 -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165755 R: 4.9e-08* 1.8e-07* 1.9e-04 3.2e-06* 2.8e-06* 1.4e-06* 3.6e-06* 1.4e-06* 3.3e-06* 7.1e-05 LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094936* -11.39697755 -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165759 R: 1.7e-08* 7.8e-08* 5.7e-05 1.1e-06* 1.7e-06* 9.0e-07* 1.8e-06* 8.1e-07* 2.8e-06* 7.5e-05 LinDep: 1.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094936* -11.39697756 -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165763 R: 6.0e-09* 2.4e-08* 1.7e-05 4.1e-07* 1.1e-06* 4.9e-07* 7.7e-07* 3.9e-07* 1.5e-06* 6.2e-05 LinDep: 2.2e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094936* -11.39697756* -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165765 R: 2.0e-09* 7.6e-09* 6.4e-06* 1.6e-07* 6.2e-07* 2.8e-07* 3.8e-07* 2.4e-07* 5.4e-07* 2.6e-05 LinDep: 4.4e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094936* -11.39697756* -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165765 R: 7.0e-10* 2.6e-09* 3.4e-06* 8.3e-08* 3.8e-07* 1.5e-07* 2.0e-07* 1.3e-07* 3.1e-07* 1.7e-05 LinDep: 4.4e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094936* -11.39697756* -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165765 R: 2.4e-10* 1.0e-09* 2.4e-06* 6.5e-08* 3.5e-07* 9.0e-08* 1.2e-07* 7.3e-08* 2.5e-07* 1.4e-05 LinDep: 7.5e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094936* -11.39697756* -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165765 R: 8.2e-11* 4.4e-10* 1.2e-06* 3.4e-08* 2.6e-07* 6.0e-08* 7.3e-08* 4.6e-08* 2.0e-07* 1.1e-05 LinDep: 1.4e-14* + Iter: 10 SS: 100 E: -11.53111607* -11.45094936* -11.39697756* -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165765 R: 3.0e-11* 2.2e-10* 6.2e-07* 1.9e-08* 1.4e-07* 3.7e-08* 5.1e-08* 3.3e-08* 1.8e-07* 1.0e-05 LinDep: 1.4e-14* + Iter: 11 SS: 110 E: -11.53111607* -11.45094936* -11.39697756* -11.38212354* -11.37936760* -11.37088888* -11.37084395* -11.37080653* -11.36060593* -11.35165766* R: 1.6e-11* 8.8e-11* 3.3e-07* 1.2e-08* 7.3e-08* 2.9e-08* 3.9e-08* 2.4e-08* 1.4e-07* 9.6e-06* LinDep: 1.5e-14* + Diagonalization time: 5.009144 seconds + Compute : 0.464674 seconds (50.10 k allocations: 154.995 MiB, 57.84% gc time) + Root Energy S2 + 1 -11.53111607 0.00000006 + 2 -11.45094936 2.00000003 + 3 -11.39697756 1.99999992 + 4 -11.38212354 2.00000009 + 5 -11.37936760 0.00001048 + 6 -11.37088888 0.25317600 + 7 -11.37084395 2.00039000 + 8 -11.37080653 5.74721500 + 9 -11.36060593 2.00000014 + 10 -11.35165766 2.00000059 + ==================================================================| + E(Reference): -11.53111490 -11.45094807 -11.39664910 -11.38212090 -11.37936412 -11.37088565 -11.37084020 -11.37080332 -11.36060335 -11.35165305 + E(PT2): -11.53111597 -11.45094925 -11.39709926 -11.38212333 -11.37936794 -11.37088894 -11.37084448 -11.37080669 -11.36060569 -11.35165992 + E(BST): -11.53111607 -11.45094936 -11.39697756 -11.38212354 -11.37936760 -11.37088888 -11.37084395 -11.37080653 -11.36060593 -11.35165766 + + + + + =================================================================== + BST Iteration: 13 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6136 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.555143 seconds (247.84 k allocations: 130.967 MiB, 51.87% gc time) + Compute : 0.011509 seconds (44.13 k allocations: 13.219 MiB) + Root Energy S2 + 1 -11.53111490 0.00000097 + 2 -11.45094808 2.00000011 + 3 -11.39697475 2.00000025 + 4 -11.38212094 2.00000015 + 5 -11.37936473 0.00001350 + 6 -11.37088601 0.25318132 + 7 -11.37084101 2.00039102 + 8 -11.37080374 5.74720970 + 9 -11.36060336 2.00000022 + 10 -11.35165484 2.00000062 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.337322 seconds (663.55 k allocations: 1.370 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13104 → 13036 + Iter: 2 13036 → 13036 + Compute Compressed FOIS: 1.354552 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.354552 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13036 + Compute : 0.674465 seconds 6.70e-01 Gb + Compute : 0.004282 seconds 1.41e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00044820 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000384 + State 6: E(PT2) corr: -0.00000329 + State 7: E(PT2) corr: -0.00000425 + State 8: E(PT2) corr: -0.00000335 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000959 + Root E(0) E(2) + 1 -11.53111490 -11.53111597 + 2 -11.45094808 -11.45094926 + 3 -11.39697475 -11.39742295 + 4 -11.38212094 -11.38212337 + 5 -11.37936473 -11.37936857 + 6 -11.37088601 -11.37088929 + 7 -11.37084101 -11.37084525 + 8 -11.37080374 -11.37080709 + 9 -11.36060336 -11.36060570 + 10 -11.35165484 -11.35166443 + ......................................................................................| + Total time spent building PT1: 0.942843 seconds + FOIS compressed from: 13036 → 12953 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6136 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018576 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6136 + Cache Hamiltonian: 0.862448 seconds (115.38 k allocations: 1.008 GiB, 18.63% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094936* -11.39729274 -11.38212358 -11.37936822 -11.37088924* -11.37084473 -11.37080694* -11.36060594* -11.35165970 R: 1.4e-06* 1.5e-06* 9.4e-04 1.0e-05 1.6e-05 6.3e-06* 1.1e-05 6.5e-06* 5.6e-06* 7.1e-05 LinDep: 3.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094936* -11.39730151 -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35165979 R: 2.9e-07* 4.5e-07* 4.1e-04 5.4e-06* 1.0e-05* 2.4e-06* 5.1e-06* 2.4e-06* 2.4e-06* 5.4e-05 LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094936* -11.39730248 -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35165983 R: 6.0e-08* 1.9e-07* 2.2e-04 3.6e-06* 3.2e-06* 1.4e-06* 3.9e-06* 1.3e-06* 3.8e-06* 8.6e-05 LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111607* -11.45094936* -11.39730265 -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35165991 R: 2.0e-08* 9.4e-08* 7.4e-05 1.4e-06* 1.8e-06* 9.4e-07* 2.0e-06* 8.4e-07* 3.0e-06* 9.7e-05 LinDep: 1.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094936* -11.39730266 -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35165997 R: 7.0e-09* 3.6e-08* 2.2e-05 5.1e-07* 1.2e-06* 5.2e-07* 8.6e-07* 4.1e-07* 1.8e-06* 8.4e-05 LinDep: 0.0e+00* + Iter: 6 SS: 60 E: -11.53111607* -11.45094936* -11.39730266* -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35166000 R: 2.3e-09* 1.1e-08* 9.7e-06* 2.3e-07* 6.7e-07* 2.8e-07* 4.4e-07* 2.4e-07* 7.6e-07* 4.4e-05 LinDep: 1.9e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094936* -11.39730267* -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35166001 R: 8.2e-10* 3.6e-09* 5.5e-06* 1.4e-07* 4.1e-07* 1.5e-07* 2.4e-07* 1.3e-07* 4.4e-07* 2.8e-05 LinDep: 5.3e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094936* -11.39730267* -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35166001 R: 2.9e-10* 1.4e-09* 3.1e-06* 8.1e-08* 3.6e-07* 9.1e-08* 1.3e-07* 7.3e-08* 2.5e-07* 1.9e-05 LinDep: 4.6e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094936* -11.39730267* -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35166001 R: 9.6e-11* 5.4e-10* 1.6e-06* 4.3e-08* 2.7e-07* 5.9e-08* 6.8e-08* 4.7e-08* 1.6e-07* 1.4e-05 LinDep: 8.0e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094936* -11.39730267* -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35166001 R: 3.3e-11* 2.4e-10* 8.5e-07* 2.7e-08* 1.5e-07* 3.5e-08* 5.3e-08* 4.1e-08* 1.7e-07* 1.4e-05 LinDep: 6.7e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094936* -11.39730267* -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35166002 R: 1.7e-11* 9.8e-11* 4.3e-07* 1.5e-08* 7.9e-08* 2.1e-08* 4.6e-08* 3.9e-08* 1.4e-07* 1.3e-05 LinDep: 1.1e-14* + Iter: 12 SS: 120 E: -11.53111607* -11.45094936* -11.39730267* -11.38212358* -11.37936822* -11.37088924* -11.37084473* -11.37080695* -11.36060594* -11.35166002* R: 1.4e-11* 3.8e-11* 2.0e-07* 7.4e-09* 3.5e-08* 1.3e-08* 4.1e-08* 3.8e-08* 8.1e-08* 8.1e-06* LinDep: 1.7e-14* + Diagonalization time: 5.802842 seconds + Compute : 0.133689 seconds (50.10 k allocations: 154.996 MiB) + Root Energy S2 + 1 -11.53111607 0.00000006 + 2 -11.45094936 2.00000003 + 3 -11.39730267 1.99999990 + 4 -11.38212358 2.00000009 + 5 -11.37936822 0.00001053 + 6 -11.37088924 0.24194753 + 7 -11.37084473 2.00038398 + 8 -11.37080695 5.75843289 + 9 -11.36060594 2.00000014 + 10 -11.35166002 2.00000059 + ==================================================================| + E(Reference): -11.53111490 -11.45094808 -11.39697475 -11.38212094 -11.37936473 -11.37088601 -11.37084101 -11.37080374 -11.36060336 -11.35165484 + E(PT2): -11.53111597 -11.45094926 -11.39742295 -11.38212337 -11.37936857 -11.37088929 -11.37084525 -11.37080709 -11.36060570 -11.35166443 + E(BST): -11.53111607 -11.45094936 -11.39730267 -11.38212358 -11.37936822 -11.37088924 -11.37084473 -11.37080695 -11.36060594 -11.35166002 + + + + + =================================================================== + BST Iteration: 14 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6136 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.239284 seconds (248.54 k allocations: 130.980 MiB) + Compute : 0.012286 seconds (44.69 k allocations: 13.246 MiB) + Root Energy S2 + 1 -11.53111490 0.00000097 + 2 -11.45094808 2.00000011 + 3 -11.39729988 2.00000024 + 4 -11.38212098 2.00000014 + 5 -11.37936534 0.00001355 + 6 -11.37088636 0.24195287 + 7 -11.37084179 2.00038500 + 8 -11.37080415 5.75842760 + 9 -11.36060337 2.00000021 + 10 -11.35165719 2.00000062 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.372730 seconds (663.29 k allocations: 1.370 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13008 → 12938 + Iter: 2 12938 → 12938 + Compute Compressed FOIS: 1.389330 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.389330 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 12938 + Compute : 1.208813 seconds 6.89e-01 Gb + Compute : 0.004231 seconds 1.40e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00044642 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000384 + State 6: E(PT2) corr: -0.00000328 + State 7: E(PT2) corr: -0.00000421 + State 8: E(PT2) corr: -0.00000332 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: 0.00003895 + Root E(0) E(2) + 1 -11.53111490 -11.53111598 + 2 -11.45094808 -11.45094926 + 3 -11.39729988 -11.39774630 + 4 -11.38212098 -11.38212341 + 5 -11.37936534 -11.37936919 + 6 -11.37088636 -11.37088964 + 7 -11.37084179 -11.37084600 + 8 -11.37080415 -11.37080747 + 9 -11.36060337 -11.36060572 + 10 -11.35165719 -11.35161824 + ......................................................................................| + Total time spent building PT1: 1.583779 seconds + FOIS compressed from: 12938 → 12857 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6133 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.148834 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6133 + Cache Hamiltonian: 0.784743 seconds (113.62 k allocations: 1.007 GiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094937* -11.39761226 -11.38212361 -11.37936884 -11.37088959* -11.37084549 -11.37080734* -11.36060595 -11.35166341 R: 2.0e-06* 2.3e-06* 2.4e-03 2.4e-05 1.6e-05 4.9e-06* 1.7e-05 4.0e-06* 1.5e-05 1.9e-04 LinDep: 2.8e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094937* -11.39765323 -11.38212362* -11.37936884 -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166382 R: 3.5e-07* 5.8e-07* 8.2e-04 9.8e-06* 1.5e-05 2.4e-06* 7.7e-06* 2.4e-06* 5.5e-06* 1.1e-04 LinDep: 2.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094937* -11.39765715 -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166403 R: 7.7e-08* 2.5e-07* 3.6e-04 5.7e-06* 3.7e-06* 1.3e-06* 5.4e-06* 1.1e-06* 5.9e-06* 1.7e-04 LinDep: 1.7e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094937* -11.39765754 -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166428 R: 2.4e-08* 1.1e-07* 1.1e-04 2.0e-06* 2.0e-06* 8.4e-07* 2.5e-06* 7.6e-07* 4.0e-06* 1.9e-04 LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094937* -11.39765758 -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166452 R: 7.4e-09* 3.8e-08* 3.3e-05 6.6e-07* 1.3e-06* 5.3e-07* 8.7e-07* 3.7e-07* 1.6e-06* 1.2e-04 LinDep: 3.3e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094937* -11.39765758 -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166459 R: 2.2e-09* 1.2e-08* 1.3e-05 2.7e-07* 7.0e-07* 2.7e-07* 4.1e-07* 2.0e-07* 7.6e-07* 7.1e-05 LinDep: 1.1e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094937* -11.39765758* -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166461 R: 7.1e-10* 4.1e-09* 6.5e-06* 1.4e-07* 4.4e-07* 1.5e-07* 2.1e-07* 1.2e-07* 4.4e-07* 4.9e-05 LinDep: 2.7e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094937* -11.39765758* -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166463 R: 2.5e-10* 1.6e-09* 3.9e-06* 9.4e-08* 3.6e-07* 8.2e-08* 1.3e-07* 6.8e-08* 2.9e-07* 3.4e-05 LinDep: 2.4e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094937* -11.39765758* -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166463 R: 8.6e-11* 8.7e-10* 2.0e-06* 5.2e-08* 2.5e-07* 5.2e-08* 7.9e-08* 4.3e-08* 2.4e-07* 3.4e-05 LinDep: 2.2e-16* + Iter: 10 SS: 100 E: -11.53111607* -11.45094937* -11.39765758* -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166464 R: 2.7e-11* 4.6e-10* 9.5e-07* 2.8e-08* 1.6e-07* 3.4e-08* 4.9e-08* 2.9e-08* 1.6e-07* 2.4e-05 LinDep: 1.7e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094937* -11.39765758* -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166464 R: 1.5e-11* 2.2e-10* 4.8e-07* 1.6e-08* 9.0e-08* 2.1e-08* 3.5e-08* 1.9e-08* 1.2e-07* 1.9e-05 LinDep: 8.4e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094937* -11.39765758* -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166464 R: 1.3e-11* 9.0e-11* 2.6e-07* 8.7e-09* 3.8e-08* 1.9e-08* 2.6e-08* 1.4e-08* 7.7e-08* 1.2e-05 LinDep: 3.6e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094937* -11.39765758* -11.38212362* -11.37936884* -11.37088959* -11.37084550* -11.37080734* -11.36060596* -11.35166464* R: 1.4e-11* 3.5e-11* 1.2e-07* 4.1e-09* 1.7e-08* 2.2e-08* 2.2e-08* 1.1e-08* 4.1e-08* 6.6e-06* LinDep: 1.2e-15* + Diagonalization time: 6.556606 seconds + Compute : 0.138728 seconds (50.62 k allocations: 155.016 MiB) + Root Energy S2 + 1 -11.53111607 0.00000006 + 2 -11.45094937 2.00000003 + 3 -11.39765758 1.99999988 + 4 -11.38212362 2.00000009 + 5 -11.37936884 0.00001051 + 6 -11.37088959 0.23119216 + 7 -11.37084550 2.00037402 + 8 -11.37080734 5.76918212 + 9 -11.36060596 2.00000013 + 10 -11.35166464 2.00000059 + ==================================================================| + E(Reference): -11.53111490 -11.45094808 -11.39729988 -11.38212098 -11.37936534 -11.37088636 -11.37084179 -11.37080415 -11.36060337 -11.35165719 + E(PT2): -11.53111598 -11.45094926 -11.39774630 -11.38212341 -11.37936919 -11.37088964 -11.37084600 -11.37080747 -11.36060572 -11.35161824 + E(BST): -11.53111607 -11.45094937 -11.39765758 -11.38212362 -11.37936884 -11.37088959 -11.37084550 -11.37080734 -11.36060596 -11.35166464 + + + + + =================================================================== + BST Iteration: 15 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6133 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.243670 seconds (248.67 k allocations: 131.008 MiB) + Compute : 0.011506 seconds (44.63 k allocations: 13.243 MiB) + Root Energy S2 + 1 -11.53111491 0.00000097 + 2 -11.45094808 2.00000011 + 3 -11.39765482 2.00000021 + 4 -11.38212103 2.00000014 + 5 -11.37936596 0.00001355 + 6 -11.37088670 0.23119752 + 7 -11.37084255 2.00037503 + 8 -11.37080454 5.76917684 + 9 -11.36060339 2.00000021 + 10 -11.35166180 2.00000062 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.354451 seconds (663.91 k allocations: 1.370 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13124 → 13078 + Iter: 2 13078 → 13078 + Compute Compressed FOIS: 1.370864 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.370864 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13078 + Compute : 1.370067 seconds 6.76e-01 Gb + Compute : 0.004439 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00044723 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000385 + State 6: E(PT2) corr: -0.00000329 + State 7: E(PT2) corr: -0.00000420 + State 8: E(PT2) corr: -0.00000331 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000423 + Root E(0) E(2) + 1 -11.53111491 -11.53111598 + 2 -11.45094808 -11.45094927 + 3 -11.39765482 -11.39810205 + 4 -11.38212103 -11.38212346 + 5 -11.37936596 -11.37936982 + 6 -11.37088670 -11.37088999 + 7 -11.37084255 -11.37084675 + 8 -11.37080454 -11.37080785 + 9 -11.36060339 -11.36060574 + 10 -11.35166180 -11.35166603 + ......................................................................................| + Total time spent building PT1: 1.734357 seconds + FOIS compressed from: 13078 → 12997 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6191 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018480 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6191 + Cache Hamiltonian: 0.752135 seconds (115.36 k allocations: 1.023 GiB) + Iter: 1 SS: 10 E: -11.53111606 -11.45094937 -11.39795106 -11.38212366 -11.37936946 -11.37088994 -11.37084627 -11.37080773 -11.36060598 -11.35166526 R: 2.0e-05 1.3e-05 5.5e-03 5.8e-05 2.1e-05 2.0e-05 4.4e-05 2.0e-05 4.0e-05 4.9e-04 LinDep: 7.8e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094937* -11.39813062 -11.38212368 -11.37936946 -11.37088994* -11.37084628 -11.37080773* -11.36060599 -11.35166726 R: 3.0e-06* 3.2e-06* 7.0e-04 1.1e-05 1.9e-05 7.2e-06* 1.1e-05 6.8e-06* 1.1e-05 1.3e-04 LinDep: 2.1e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094937* -11.39813260 -11.38212368* -11.37936947 -11.37088994* -11.37084628* -11.37080773* -11.36060599* -11.35166734 R: 7.5e-07* 1.0e-06* 3.2e-04 5.0e-06* 1.0e-05 2.8e-06* 6.4e-06* 2.7e-06* 5.4e-06* 6.4e-05 LinDep: 4.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094937* -11.39813306 -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166736 R: 1.8e-07* 3.8e-07* 2.0e-04 3.8e-06* 4.0e-06* 1.2e-06* 5.8e-06* 1.3e-06* 4.9e-06* 5.4e-05 LinDep: 0.0e+00* + Iter: 5 SS: 50 E: -11.53111607* -11.45094937* -11.39813321 -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166738 R: 5.3e-08* 1.8e-07* 1.2e-04 2.6e-06* 2.4e-06* 7.9e-07* 4.5e-06* 6.3e-07* 5.2e-06* 7.2e-05 LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094937* -11.39813326 -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166746 R: 2.0e-08* 6.4e-08* 3.4e-05 8.9e-07* 1.2e-06* 6.0e-07* 1.9e-06* 3.9e-07* 3.7e-06* 9.7e-05 LinDep: 2.2e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094937* -11.39813327 -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166752 R: 6.9e-09* 2.6e-08* 1.1e-05 3.3e-07* 5.6e-07* 3.0e-07* 7.3e-07* 2.0e-07* 1.6e-06* 6.1e-05 LinDep: 6.2e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094937* -11.39813327* -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166753 R: 2.5e-09* 1.0e-08* 5.9e-06* 1.7e-07* 4.5e-07* 1.7e-07* 3.5e-07* 1.0e-07* 7.0e-07* 3.0e-05 LinDep: 3.6e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094937* -11.39813327* -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166754 R: 9.7e-10* 3.9e-09* 3.3e-06* 9.5e-08* 3.6e-07* 1.2e-07* 2.1e-07* 5.3e-08* 4.9e-07* 2.4e-05 LinDep: 6.9e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094937* -11.39813327* -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166754 R: 2.7e-10* 1.7e-09* 1.6e-06* 5.2e-08* 2.2e-07* 6.4e-08* 1.3e-07* 3.8e-08* 3.4e-07* 1.9e-05 LinDep: 9.8e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094937* -11.39813327* -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166754 R: 9.1e-11* 6.6e-10* 7.6e-07* 2.7e-08* 1.6e-07* 4.0e-08* 7.8e-08* 3.5e-08* 2.6e-07* 1.7e-05 LinDep: 4.9e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094937* -11.39813327* -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166754 R: 3.3e-11* 2.6e-10* 3.3e-07* 1.2e-08* 1.1e-07* 2.7e-08* 4.7e-08* 3.3e-08* 1.6e-07* 1.2e-05 LinDep: 1.1e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094937* -11.39813327* -11.38212368* -11.37936947* -11.37088994* -11.37084629* -11.37080773* -11.36060599* -11.35166755* R: 1.7e-11* 9.3e-11* 1.4e-07* 5.4e-09* 4.9e-08* 1.7e-08* 3.1e-08* 2.7e-08* 9.7e-08* 7.5e-06* LinDep: 8.0e-15* + Diagonalization time: 6.179289 seconds + Compute : 0.096494 seconds (50.64 k allocations: 157.486 MiB) + Root Energy S2 + 1 -11.53111607 0.00000006 + 2 -11.45094937 2.00000002 + 3 -11.39813327 1.99999989 + 4 -11.38212368 2.00000008 + 5 -11.37936947 0.00001009 + 6 -11.37088994 0.22101759 + 7 -11.37084629 2.00036718 + 8 -11.37080773 5.77934857 + 9 -11.36060599 2.00000013 + 10 -11.35166755 2.00000057 + ==================================================================| + E(Reference): -11.53111491 -11.45094808 -11.39765482 -11.38212103 -11.37936596 -11.37088670 -11.37084255 -11.37080454 -11.36060339 -11.35166180 + E(PT2): -11.53111598 -11.45094927 -11.39810205 -11.38212346 -11.37936982 -11.37088999 -11.37084675 -11.37080785 -11.36060574 -11.35166603 + E(BST): -11.53111607 -11.45094937 -11.39813327 -11.38212368 -11.37936947 -11.37088994 -11.37084629 -11.37080773 -11.36060599 -11.35166755 + + + + + =================================================================== + BST Iteration: 16 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6191 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.263887 seconds (247.94 k allocations: 130.963 MiB) + Compute : 0.011541 seconds (44.16 k allocations: 13.222 MiB) + Root Energy S2 + 1 -11.53111491 0.00000096 + 2 -11.45094809 2.00000010 + 3 -11.39813053 2.00000023 + 4 -11.38212109 2.00000013 + 5 -11.37936658 0.00001312 + 6 -11.37088707 0.22102311 + 7 -11.37084334 2.00036819 + 8 -11.37080494 5.77934322 + 9 -11.36060342 2.00000020 + 10 -11.35166466 2.00000061 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.761264 seconds (663.73 k allocations: 1.370 GiB, 16.67% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13032 → 12986 + Iter: 2 12986 → 12986 + Compute Compressed FOIS: 1.778200 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.778200 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 12986 + Compute : 0.670519 seconds 6.91e-01 Gb + Compute : 0.004277 seconds 1.41e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00045699 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000386 + State 6: E(PT2) corr: -0.00000326 + State 7: E(PT2) corr: -0.00000414 + State 8: E(PT2) corr: -0.00000327 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000562 + Root E(0) E(2) + 1 -11.53111491 -11.53111598 + 2 -11.45094809 -11.45094927 + 3 -11.39813053 -11.39858752 + 4 -11.38212109 -11.38212351 + 5 -11.37936658 -11.37937044 + 6 -11.37088707 -11.37089033 + 7 -11.37084334 -11.37084747 + 8 -11.37080494 -11.37080821 + 9 -11.36060342 -11.36060576 + 10 -11.35166466 -11.35167029 + ......................................................................................| + Total time spent building PT1: 1.107248 seconds + FOIS compressed from: 12986 → 12905 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6271 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018208 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6271 + Cache Hamiltonian: 0.859660 seconds (114.04 k allocations: 1.043 GiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45094937 -11.39849019 -11.38212372 -11.37937009 -11.37089029 -11.37084702 -11.37080810 -11.36060601 -11.35166986 R: 1.9e-05 2.5e-05 3.8e-04 2.5e-05 4.0e-05 2.7e-05 1.7e-05 2.7e-05 2.2e-05 4.9e-05 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094938* -11.39849173 -11.38212372* -11.37937009 -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35166987 R: 2.1e-06* 3.9e-06* 2.5e-04 5.4e-06* 2.2e-05 3.8e-06* 4.8e-06* 4.3e-06* 3.9e-06* 4.2e-05 LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094938* -11.39849202 -11.38212372* -11.37937010 -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35166990 R: 5.0e-07* 8.0e-07* 1.8e-04 3.0e-06* 1.4e-05 2.1e-06* 3.4e-06* 1.7e-06* 3.0e-06* 7.3e-05 LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094938* -11.39849209 -11.38212372* -11.37937010* -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35166992 R: 1.1e-07* 3.0e-07* 4.7e-05 9.4e-07* 7.2e-06* 1.1e-06* 1.6e-06* 8.9e-07* 2.2e-06* 5.1e-05 LinDep: 5.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094938* -11.39849210 -11.38212372* -11.37937010* -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35166994 R: 2.9e-08* 1.6e-07* 3.0e-05 6.2e-07* 5.1e-06* 7.3e-07* 1.1e-06* 5.2e-07* 2.3e-06* 6.2e-05 LinDep: 8.7e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094938* -11.39849211 -11.38212372* -11.37937010* -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35166999 R: 7.2e-09* 5.9e-08* 1.4e-05 3.2e-07* 1.8e-06* 4.6e-07* 6.8e-07* 2.9e-07* 1.9e-06* 8.9e-05 LinDep: 1.1e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094938* -11.39849211* -11.38212372* -11.37937010* -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35167003 R: 2.4e-09* 1.6e-08* 4.7e-06* 1.3e-07* 7.0e-07* 2.5e-07* 2.7e-07* 1.5e-07* 8.0e-07* 5.2e-05 LinDep: 5.3e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094938* -11.39849211* -11.38212372* -11.37937010* -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35167004 R: 9.5e-10* 5.4e-09* 2.2e-06* 6.0e-08* 5.2e-07* 1.3e-07* 1.4e-07* 7.9e-08* 4.2e-07* 2.8e-05 LinDep: 2.2e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094938* -11.39849211* -11.38212372* -11.37937010* -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35167004 R: 3.8e-10* 2.0e-09* 1.1e-06* 3.1e-08* 4.3e-07* 8.1e-08* 7.7e-08* 5.4e-08* 2.2e-07* 1.7e-05 LinDep: 3.8e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094938* -11.39849211* -11.38212372* -11.37937010* -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35167005 R: 1.6e-10* 7.5e-10* 5.9e-07* 1.8e-08* 2.6e-07* 5.4e-08* 4.5e-08* 3.9e-08* 1.1e-07* 1.2e-05 LinDep: 2.2e-16* + Iter: 11 SS: 110 E: -11.53111607* -11.45094938* -11.39849211* -11.38212372* -11.37937010* -11.37089029* -11.37084702* -11.37080811* -11.36060601* -11.35167005* R: 5.8e-11* 3.2e-10* 2.8e-07* 9.1e-09* 1.8e-07* 4.1e-08* 2.6e-08* 3.0e-08* 6.6e-08* 8.6e-06* LinDep: 2.2e-15* + Diagonalization time: 4.722329 seconds + Compute : 0.111179 seconds (50.60 k allocations: 160.998 MiB) + Root Energy S2 + 1 -11.53111607 0.00000006 + 2 -11.45094938 2.00000002 + 3 -11.39849211 1.99999989 + 4 -11.38212372 2.00000008 + 5 -11.37937010 0.00001184 + 6 -11.37089029 0.21124293 + 7 -11.37084702 2.00036036 + 8 -11.37080811 5.78911489 + 9 -11.36060601 2.00000013 + 10 -11.35167005 2.00000056 + ==================================================================| + E(Reference): -11.53111491 -11.45094809 -11.39813053 -11.38212109 -11.37936658 -11.37088707 -11.37084334 -11.37080494 -11.36060342 -11.35166466 + E(PT2): -11.53111598 -11.45094927 -11.39858752 -11.38212351 -11.37937044 -11.37089033 -11.37084747 -11.37080821 -11.36060576 -11.35167029 + E(BST): -11.53111607 -11.45094938 -11.39849211 -11.38212372 -11.37937010 -11.37089029 -11.37084702 -11.37080811 -11.36060601 -11.35167005 + + + + + =================================================================== + BST Iteration: 17 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6271 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.248796 seconds (248.42 k allocations: 130.989 MiB) + Compute : 0.011617 seconds (44.79 k allocations: 13.250 MiB) + Root Energy S2 + 1 -11.53111491 0.00000096 + 2 -11.45094809 2.00000010 + 3 -11.39848937 2.00000023 + 4 -11.38212112 2.00000013 + 5 -11.37936720 0.00001490 + 6 -11.37088741 0.21124850 + 7 -11.37084407 2.00036142 + 8 -11.37080531 5.78910956 + 9 -11.36060343 2.00000019 + 10 -11.35166715 2.00000059 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.964434 seconds (666.26 k allocations: 1.370 GiB, 24.72% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13076 → 12986 + Iter: 2 12986 → 12986 + Compute Compressed FOIS: 1.989092 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.989092 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 12986 + Compute : 0.669656 seconds 6.91e-01 Gb + Compute : 0.004440 seconds 1.41e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00045713 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000387 + State 6: E(PT2) corr: -0.00000326 + State 7: E(PT2) corr: -0.00000410 + State 8: E(PT2) corr: -0.00000325 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000693 + Root E(0) E(2) + 1 -11.53111491 -11.53111598 + 2 -11.45094809 -11.45094927 + 3 -11.39848937 -11.39894650 + 4 -11.38212112 -11.38212354 + 5 -11.37936720 -11.37937108 + 6 -11.37088741 -11.37089067 + 7 -11.37084407 -11.37084817 + 8 -11.37080531 -11.37080856 + 9 -11.36060343 -11.36060578 + 10 -11.35166715 -11.35167408 + ......................................................................................| + Total time spent building PT1: 1.003769 seconds + FOIS compressed from: 12986 → 12905 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6271 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018350 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6271 + Cache Hamiltonian: 0.846332 seconds (114.61 k allocations: 1.043 GiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094938* -11.39884026 -11.38212375* -11.37937072 -11.37089063* -11.37084772* -11.37080847* -11.36060602* -11.35167306 R: 1.4e-06* 1.4e-06* 7.2e-04 6.9e-06* 1.6e-05 3.3e-06* 6.1e-06* 2.8e-06* 5.4e-06* 8.3e-05 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094938* -11.39884483 -11.38212375* -11.37937072* -11.37089063* -11.37084772* -11.37080847* -11.36060602* -11.35167315 R: 1.9e-07* 4.3e-07* 2.5e-04 3.0e-06* 9.2e-06* 2.0e-06* 3.5e-06* 1.9e-06* 1.6e-06* 4.0e-05 LinDep: 1.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094938* -11.39884520 -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167318 R: 4.9e-08* 1.9e-07* 1.7e-04 2.4e-06* 3.2e-06* 9.9e-07* 2.5e-06* 8.7e-07* 2.6e-06* 7.3e-05 LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094938* -11.39884532 -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167326 R: 1.3e-08* 9.5e-08* 5.9e-05 1.0e-06* 2.0e-06* 6.8e-07* 1.4e-06* 5.5e-07* 2.7e-06* 1.1e-04 LinDep: 1.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094938* -11.39884533 -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167336 R: 4.0e-09* 3.2e-08* 1.7e-05 3.2e-07* 1.2e-06* 4.3e-07* 6.0e-07* 3.0e-07* 1.6e-06* 1.1e-04 LinDep: 0.0e+00* + Iter: 6 SS: 60 E: -11.53111607* -11.45094938* -11.39884533* -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167341 R: 1.3e-09* 9.1e-09* 5.3e-06* 1.2e-07* 6.6e-07* 2.3e-07* 2.7e-07* 1.6e-07* 6.4e-07* 5.9e-05 LinDep: 4.4e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094938* -11.39884533* -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167343 R: 4.3e-10* 2.9e-09* 2.6e-06* 6.1e-08* 4.7e-07* 1.2e-07* 1.3e-07* 9.2e-08* 2.9e-07* 3.5e-05 LinDep: 2.2e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094938* -11.39884533* -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167344 R: 1.5e-10* 9.8e-10* 1.6e-06* 3.9e-08* 3.8e-07* 8.1e-08* 7.6e-08* 5.7e-08* 1.9e-07* 3.1e-05 LinDep: 1.2e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094938* -11.39884533* -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167344 R: 5.4e-11* 4.1e-10* 8.7e-07* 2.3e-08* 2.5e-07* 5.7e-08* 4.6e-08* 4.0e-08* 1.2e-07* 2.1e-05 LinDep: 4.7e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094938* -11.39884533* -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167344 R: 2.0e-11* 1.7e-10* 4.8e-07* 1.4e-08* 1.7e-07* 3.8e-08* 2.9e-08* 2.8e-08* 8.3e-08* 1.5e-05 LinDep: 4.2e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094938* -11.39884533* -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167344 R: 1.3e-11* 6.9e-11* 2.4e-07* 7.7e-09* 9.4e-08* 2.3e-08* 2.0e-08* 2.1e-08* 6.7e-08* 1.1e-05 LinDep: 7.3e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094938* -11.39884533* -11.38212375* -11.37937072* -11.37089063* -11.37084773* -11.37080847* -11.36060602* -11.35167345* R: 1.3e-11* 2.8e-11* 9.7e-08* 3.3e-09* 3.8e-08* 1.4e-08* 1.6e-08* 1.8e-08* 4.8e-08* 7.1e-06* LinDep: 1.0e-14* + Diagonalization time: 5.554108 seconds + Compute : 0.128699 seconds (50.55 k allocations: 161.227 MiB) + Root Energy S2 + 1 -11.53111607 0.00000006 + 2 -11.45094938 2.00000002 + 3 -11.39884533 1.99999988 + 4 -11.38212375 2.00000008 + 5 -11.37937072 0.00001215 + 6 -11.37089063 0.20236667 + 7 -11.37084773 2.00035206 + 8 -11.37080847 5.79798502 + 9 -11.36060602 2.00000012 + 10 -11.35167345 2.00000053 + ==================================================================| + E(Reference): -11.53111491 -11.45094809 -11.39848937 -11.38212112 -11.37936720 -11.37088741 -11.37084407 -11.37080531 -11.36060343 -11.35166715 + E(PT2): -11.53111598 -11.45094927 -11.39894650 -11.38212354 -11.37937108 -11.37089067 -11.37084817 -11.37080856 -11.36060578 -11.35167408 + E(BST): -11.53111607 -11.45094938 -11.39884533 -11.38212375 -11.37937072 -11.37089063 -11.37084773 -11.37080847 -11.36060602 -11.35167345 + + + + + =================================================================== + BST Iteration: 18 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6271 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.234110 seconds (248.93 k allocations: 131.012 MiB) + Compute : 0.011245 seconds (44.85 k allocations: 13.255 MiB) + Root Energy S2 + 1 -11.53111491 0.00000096 + 2 -11.45094809 2.00000010 + 3 -11.39884261 2.00000022 + 4 -11.38212116 2.00000013 + 5 -11.37936783 0.00001522 + 6 -11.37088774 0.20237227 + 7 -11.37084477 2.00035314 + 8 -11.37080567 5.79797969 + 9 -11.36060344 2.00000019 + 10 -11.35167052 2.00000056 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.920498 seconds (664.61 k allocations: 1.370 GiB, 24.38% gc time) + Now collect thread results : 0.000013 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13138 → 13061 + Iter: 2 13061 → 13061 + Compute Compressed FOIS: 1.937117 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.937117 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13061 + Compute : 0.658913 seconds 6.24e-01 Gb + Compute : 0.004334 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000107 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00045042 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000388 + State 6: E(PT2) corr: -0.00000326 + State 7: E(PT2) corr: -0.00000407 + State 8: E(PT2) corr: -0.00000323 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000846 + Root E(0) E(2) + 1 -11.53111491 -11.53111598 + 2 -11.45094809 -11.45094928 + 3 -11.39884261 -11.39929303 + 4 -11.38212116 -11.38212357 + 5 -11.37936783 -11.37937171 + 6 -11.37088774 -11.37089100 + 7 -11.37084477 -11.37084885 + 8 -11.37080567 -11.37080890 + 9 -11.36060344 -11.36060579 + 10 -11.35167052 -11.35167898 + ......................................................................................| + Total time spent building PT1: 0.927871 seconds + FOIS compressed from: 13061 → 12980 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6271 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018060 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6271 + Cache Hamiltonian: 0.735797 seconds (117.58 k allocations: 1.044 GiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094938* -11.39918283 -11.38212378* -11.37937135 -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167721 R: 1.6e-06* 1.6e-06* 6.2e-04 6.0e-06* 1.6e-05 4.5e-06* 6.1e-06* 3.1e-06* 5.2e-06* 8.3e-05 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094938* -11.39918630 -11.38212378* -11.37937135 -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167730 R: 2.6e-07* 4.4e-07* 2.7e-04 3.2e-06* 1.2e-05 2.4e-06* 3.8e-06* 2.0e-06* 1.6e-06* 5.1e-05 LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094938* -11.39918668 -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167734 R: 6.5e-08* 1.4e-07* 1.6e-04 2.3e-06* 3.0e-06* 1.1e-06* 2.6e-06* 9.9e-07* 3.0e-06* 9.0e-05 LinDep: 4.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094938* -11.39918678 -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167745 R: 1.8e-08* 6.4e-08* 5.7e-05 1.0e-06* 1.8e-06* 7.0e-07* 1.4e-06* 5.9e-07* 2.7e-06* 1.3e-04 LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094938* -11.39918678 -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167758 R: 5.3e-09* 2.9e-08* 1.7e-05 3.5e-07* 1.2e-06* 4.7e-07* 6.7e-07* 3.4e-07* 1.6e-06* 1.3e-04 LinDep: 1.6e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094938* -11.39918679* -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167765 R: 1.6e-09* 1.1e-08* 5.9e-06* 1.4e-07* 6.3e-07* 3.0e-07* 3.1e-07* 1.8e-07* 7.3e-07* 7.0e-05 LinDep: 1.8e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094938* -11.39918679* -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167768 R: 5.5e-10* 3.8e-09* 3.2e-06* 7.7e-08* 4.2e-07* 1.6e-07* 1.6e-07* 9.9e-08* 4.2e-07* 4.8e-05 LinDep: 1.8e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094938* -11.39918679* -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167769 R: 2.0e-10* 1.3e-09* 1.9e-06* 5.0e-08* 3.6e-07* 9.4e-08* 9.4e-08* 5.8e-08* 3.0e-07* 4.0e-05 LinDep: 2.4e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094938* -11.39918679* -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167770 R: 6.8e-11* 4.9e-10* 8.7e-07* 2.4e-08* 2.5e-07* 6.3e-08* 5.9e-08* 4.0e-08* 2.1e-07* 3.0e-05 LinDep: 7.8e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094938* -11.39918679* -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167770 R: 2.6e-11* 2.1e-10* 5.1e-07* 1.6e-08* 1.6e-07* 3.8e-08* 4.0e-08* 2.7e-08* 2.1e-07* 3.3e-05 LinDep: 1.3e-14* + Iter: 11 SS: 110 E: -11.53111607* -11.45094938* -11.39918679* -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167771 R: 1.4e-11* 9.2e-11* 2.5e-07* 8.6e-09* 8.6e-08* 2.0e-08* 2.9e-08* 2.4e-08* 1.4e-07* 2.6e-05 LinDep: 5.8e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094938* -11.39918679* -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167771 R: 1.3e-11* 4.2e-11* 1.2e-07* 4.6e-09* 3.7e-08* 1.1e-08* 2.8e-08* 2.6e-08* 9.5e-08* 1.7e-05 LinDep: 2.9e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094938* -11.39918679* -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167771 R: 1.4e-11* 1.8e-11* 6.6e-08* 2.8e-09* 1.6e-08* 7.8e-09* 2.7e-08* 2.6e-08* 6.7e-08* 1.2e-05 LinDep: 7.3e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094938* -11.39918679* -11.38212378* -11.37937135* -11.37089096* -11.37084842* -11.37080882* -11.36060604* -11.35167771* R: 1.5e-11* 9.6e-12* 2.9e-08* 1.3e-09* 7.6e-09* 9.3e-09* 3.0e-08* 3.0e-08* 3.8e-08* 7.2e-06* LinDep: 1.6e-13* + Diagonalization time: 5.797385 seconds + Compute : 0.137034 seconds (50.73 k allocations: 161.237 MiB) + Root Energy S2 + 1 -11.53111607 0.00000006 + 2 -11.45094938 2.00000002 + 3 -11.39918679 1.99999988 + 4 -11.38212378 2.00000008 + 5 -11.37937135 0.00001217 + 6 -11.37089096 0.19320560 + 7 -11.37084842 2.00034860 + 8 -11.37080882 5.80713549 + 9 -11.36060604 2.00000012 + 10 -11.35167771 2.00000054 + ==================================================================| + E(Reference): -11.53111491 -11.45094809 -11.39884261 -11.38212116 -11.37936783 -11.37088774 -11.37084477 -11.37080567 -11.36060344 -11.35167052 + E(PT2): -11.53111598 -11.45094928 -11.39929303 -11.38212357 -11.37937171 -11.37089100 -11.37084885 -11.37080890 -11.36060579 -11.35167898 + E(BST): -11.53111607 -11.45094938 -11.39918679 -11.38212378 -11.37937135 -11.37089096 -11.37084842 -11.37080882 -11.36060604 -11.35167771 + + + + + =================================================================== + BST Iteration: 19 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6271 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.246818 seconds (248.19 k allocations: 130.989 MiB) + Compute : 0.012915 seconds (44.39 k allocations: 13.234 MiB) + Root Energy S2 + 1 -11.53111491 0.00000096 + 2 -11.45094810 2.00000010 + 3 -11.39918407 2.00000023 + 4 -11.38212119 2.00000013 + 5 -11.37936845 0.00001526 + 6 -11.37088807 0.19321122 + 7 -11.37084547 2.00034966 + 8 -11.37080601 5.80713016 + 9 -11.36060346 2.00000019 + 10 -11.35167476 2.00000057 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.860819 seconds (664.29 k allocations: 1.370 GiB, 26.48% gc time) + Now collect thread results : 0.000016 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13138 → 13061 + Iter: 2 13061 → 13061 + Compute Compressed FOIS: 1.877699 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.877699 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13061 + Compute : 0.682527 seconds 6.75e-01 Gb + Compute : 0.004384 seconds 1.42e-02 Gb + State 1: E(PT2) corr: -0.00000106 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00044569 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000389 + State 6: E(PT2) corr: -0.00000326 + State 7: E(PT2) corr: -0.00000406 + State 8: E(PT2) corr: -0.00000322 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00001033 + Root E(0) E(2) + 1 -11.53111491 -11.53111598 + 2 -11.45094810 -11.45094928 + 3 -11.39918407 -11.39962977 + 4 -11.38212119 -11.38212360 + 5 -11.37936845 -11.37937234 + 6 -11.37088807 -11.37089133 + 7 -11.37084547 -11.37084953 + 8 -11.37080601 -11.37080924 + 9 -11.36060346 -11.36060581 + 10 -11.35167476 -11.35168510 + ......................................................................................| + Total time spent building PT1: 0.940016 seconds + FOIS compressed from: 13061 → 12980 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6274 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.025597 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6274 + Cache Hamiltonian: 0.854682 seconds (119.84 k allocations: 1.045 GiB, 14.41% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094938* -11.39951685 -11.38212381 -11.37937198 -11.37089130 -11.37084910 -11.37080916 -11.36060605 -11.35168245 R: 4.7e-06* 8.1e-06* 1.2e-03 2.0e-05 1.9e-05 1.8e-05 2.8e-05 1.7e-05 3.7e-05 1.1e-04 LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094938* -11.39952601 -11.38212382* -11.37937199 -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168252 R: 3.2e-07* 5.6e-07* 3.0e-04 3.3e-06* 1.7e-05 4.1e-06* 6.5e-06* 4.3e-06* 3.7e-06* 7.4e-05 LinDep: 3.1e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094938* -11.39952695 -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168260 R: 7.6e-08* 1.9e-07* 1.8e-04 2.5e-06* 3.5e-06* 2.4e-06* 4.2e-06* 2.4e-06* 2.6e-06* 1.0e-04 LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094938* -11.39952704 -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168267 R: 1.9e-08* 8.1e-08* 5.5e-05 9.8e-07* 2.0e-06* 1.3e-06* 2.2e-06* 1.2e-06* 2.9e-06* 1.1e-04 LinDep: 3.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094938* -11.39952705 -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168284 R: 5.7e-09* 3.4e-08* 2.1e-05 4.6e-07* 1.1e-06* 7.1e-07* 1.2e-06* 6.6e-07* 2.3e-06* 1.7e-04 LinDep: 1.3e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094938* -11.39952705* -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168303 R: 1.8e-09* 1.1e-08* 7.3e-06* 1.8e-07* 6.8e-07* 3.8e-07* 5.8e-07* 3.2e-07* 9.2e-07* 1.1e-04 LinDep: 4.4e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094938* -11.39952705* -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168308 R: 5.9e-10* 4.4e-09* 3.9e-06* 9.2e-08* 4.6e-07* 1.9e-07* 2.3e-07* 1.4e-07* 4.8e-07* 6.5e-05 LinDep: 3.1e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094938* -11.39952705* -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168310 R: 2.3e-10* 1.8e-09* 2.3e-06* 5.7e-08* 3.3e-07* 1.1e-07* 1.2e-07* 7.6e-08* 2.8e-07* 4.8e-05 LinDep: 3.4e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094938* -11.39952705* -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168311 R: 9.1e-11* 7.7e-10* 1.1e-06* 2.9e-08* 2.5e-07* 7.7e-08* 6.6e-08* 5.2e-08* 1.9e-07* 4.0e-05 LinDep: 3.2e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094938* -11.39952705* -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168312 R: 3.5e-11* 3.3e-10* 4.9e-07* 1.4e-08* 1.8e-07* 5.7e-08* 3.7e-08* 3.6e-08* 1.4e-07* 3.5e-05 LinDep: 4.0e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094938* -11.39952705* -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168313 R: 1.8e-11* 1.4e-10* 2.6e-07* 7.8e-09* 9.6e-08* 3.2e-08* 2.1e-08* 2.1e-08* 9.8e-08* 2.8e-05 LinDep: 5.8e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094938* -11.39952705* -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168313 R: 1.4e-11* 5.9e-11* 1.2e-07* 4.1e-09* 3.8e-08* 1.4e-08* 1.2e-08* 1.3e-08* 5.9e-08* 1.6e-05 LinDep: 1.1e-14* + Iter: 13 SS: 120 E: -11.53111607* -11.45094938* -11.39952705* -11.38212382* -11.37937199* -11.37089130* -11.37084911* -11.37080916* -11.36060605* -11.35168313* R: 1.4e-11* 2.3e-11* 5.0e-08* 1.8e-09* 1.7e-08* 8.6e-09* 1.3e-08* 1.4e-08* 3.0e-08* 7.8e-06* LinDep: 3.6e-15* + Diagonalization time: 7.534058 seconds + Compute : 0.270332 seconds (51.59 k allocations: 161.282 MiB) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094938 2.00000002 + 3 -11.39952705 1.99999985 + 4 -11.38212382 2.00000007 + 5 -11.37937199 0.00001214 + 6 -11.37089130 0.18488799 + 7 -11.37084911 2.00033783 + 8 -11.37080916 5.81544753 + 9 -11.36060605 2.00000012 + 10 -11.35168313 2.00000052 + ==================================================================| + E(Reference): -11.53111491 -11.45094810 -11.39918407 -11.38212119 -11.37936845 -11.37088807 -11.37084547 -11.37080601 -11.36060346 -11.35167476 + E(PT2): -11.53111598 -11.45094928 -11.39962977 -11.38212360 -11.37937234 -11.37089133 -11.37084953 -11.37080924 -11.36060581 -11.35168510 + E(BST): -11.53111607 -11.45094938 -11.39952705 -11.38212382 -11.37937199 -11.37089130 -11.37084911 -11.37080916 -11.36060605 -11.35168313 + + + + + =================================================================== + BST Iteration: 20 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6274 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.967999 seconds (249.84 k allocations: 131.069 MiB, 72.28% gc time) + Compute : 0.018931 seconds (44.92 k allocations: 13.254 MiB, 26.28% gc time) + Root Energy S2 + 1 -11.53111491 0.00000096 + 2 -11.45094810 2.00000010 + 3 -11.39952434 2.00000020 + 4 -11.38212122 2.00000012 + 5 -11.37936908 0.00001525 + 6 -11.37088840 0.18489362 + 7 -11.37084616 2.00033889 + 8 -11.37080635 5.81544224 + 9 -11.36060347 2.00000018 + 10 -11.35168014 2.00000056 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000036 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.484653 seconds (665.08 k allocations: 1.370 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13234 → 13157 + Iter: 2 13157 → 13157 + Compute Compressed FOIS: 1.504263 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.504263 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13157 + Compute : 0.750576 seconds 6.99e-01 Gb + Compute : 0.004340 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000106 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00044349 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000390 + State 6: E(PT2) corr: -0.00000325 + State 7: E(PT2) corr: -0.00000402 + State 8: E(PT2) corr: -0.00000320 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00001296 + Root E(0) E(2) + 1 -11.53111491 -11.53111598 + 2 -11.45094810 -11.45094928 + 3 -11.39952434 -11.39996783 + 4 -11.38212122 -11.38212362 + 5 -11.37936908 -11.37937298 + 6 -11.37088840 -11.37089165 + 7 -11.37084616 -11.37085018 + 8 -11.37080635 -11.37080956 + 9 -11.36060347 -11.36060582 + 10 -11.35168014 -11.35169310 + ......................................................................................| + Total time spent building PT1: 1.036613 seconds + FOIS compressed from: 13157 → 13076 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6274 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.023274 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6274 + Cache Hamiltonian: 0.926373 seconds (117.23 k allocations: 1.012 GiB, 16.71% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094939* -11.39985390 -11.38212384* -11.37937262 -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35168922 R: 1.6e-06* 1.9e-06* 7.3e-04 6.7e-06* 1.6e-05 4.3e-06* 6.4e-06* 4.4e-06* 4.5e-06* 8.8e-05 LinDep: 7.8e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094939* -11.39985855 -11.38212384* -11.37937262 -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35168935 R: 2.7e-07* 5.8e-07* 2.1e-04 2.4e-06* 1.3e-05 2.4e-06* 3.7e-06* 2.2e-06* 2.9e-06* 7.0e-05 LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094939* -11.39985889 -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35168940 R: 6.7e-08* 2.6e-07* 1.6e-04 2.4e-06* 3.3e-06* 1.1e-06* 2.8e-06* 9.2e-07* 2.5e-06* 1.0e-04 LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094939* -11.39985899 -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35168951 R: 1.8e-08* 1.3e-07* 6.8e-05 1.2e-06* 1.9e-06* 7.4e-07* 1.9e-06* 6.1e-07* 3.5e-06* 1.6e-04 LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094939* -11.39985900 -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35168979 R: 5.1e-09* 4.4e-08* 2.2e-05 4.7e-07* 1.3e-06* 4.8e-07* 9.4e-07* 3.3e-07* 2.4e-06* 2.2e-04 LinDep: 3.3e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169008 R: 1.7e-09* 1.4e-08* 7.1e-06* 1.7e-07* 6.9e-07* 2.9e-07* 3.8e-07* 1.7e-07* 9.2e-07* 1.4e-04 LinDep: 6.7e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169015 R: 6.0e-10* 4.9e-09* 2.9e-06* 6.9e-08* 4.4e-07* 1.7e-07* 1.7e-07* 9.8e-08* 4.1e-07* 7.1e-05 LinDep: 1.3e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169018 R: 2.1e-10* 1.7e-09* 1.5e-06* 3.6e-08* 3.7e-07* 9.8e-08* 9.2e-08* 5.7e-08* 3.0e-07* 6.3e-05 LinDep: 1.8e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169020 R: 7.4e-11* 6.7e-10* 9.4e-07* 2.4e-08* 2.7e-07* 7.0e-08* 6.2e-08* 4.0e-08* 2.2e-07* 5.6e-05 LinDep: 2.0e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169022 R: 2.6e-11* 3.0e-10* 5.2e-07* 1.5e-08* 1.7e-07* 4.7e-08* 4.0e-08* 2.6e-08* 1.6e-07* 4.0e-05 LinDep: 6.7e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169023 R: 1.4e-11* 1.2e-10* 2.6e-07* 8.7e-09* 1.0e-07* 3.1e-08* 2.9e-08* 2.0e-08* 1.3e-07* 3.4e-05 LinDep: 9.1e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169023 R: 1.3e-11* 5.2e-11* 1.4e-07* 5.1e-09* 4.2e-08* 2.8e-08* 2.6e-08* 1.8e-08* 1.1e-07* 3.0e-05 LinDep: 6.2e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169024 R: 1.4e-11* 2.1e-11* 6.6e-08* 2.7e-09* 1.8e-08* 3.1e-08* 2.6e-08* 2.2e-08* 7.7e-08* 2.1e-05 LinDep: 1.4e-14* + Iter: 14 SS: 120 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169024 R: 1.5e-11* 1.0e-11* 3.3e-08* 1.5e-09* 8.0e-09* 3.6e-08* 2.8e-08* 2.5e-08* 4.6e-08* 1.3e-05 LinDep: 1.9e-12* + Iter: 15 SS: 120 E: -11.53111607* -11.45094939* -11.39985901* -11.38212384* -11.37937262* -11.37089162* -11.37084978* -11.37080949* -11.36060607* -11.35169024* R: 1.6e-11* 7.3e-12* 1.5e-08* 7.1e-10* 3.7e-09* 3.8e-08* 2.9e-08* 2.7e-08* 2.2e-08* 6.5e-06* LinDep: 2.9e-13* + Diagonalization time: 13.095052 seconds + Compute : 0.291040 seconds (52.09 k allocations: 161.300 MiB, 25.12% gc time) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094939 2.00000002 + 3 -11.39985901 1.99999984 + 4 -11.38212384 2.00000007 + 5 -11.37937262 0.00001240 + 6 -11.37089162 0.17602166 + 7 -11.37084978 2.00032948 + 8 -11.37080949 5.82430792 + 9 -11.36060607 2.00000011 + 10 -11.35169024 2.00000052 + ==================================================================| + E(Reference): -11.53111491 -11.45094810 -11.39952434 -11.38212122 -11.37936908 -11.37088840 -11.37084616 -11.37080635 -11.36060347 -11.35168014 + E(PT2): -11.53111598 -11.45094928 -11.39996783 -11.38212362 -11.37937298 -11.37089165 -11.37085018 -11.37080956 -11.36060582 -11.35169310 + E(BST): -11.53111607 -11.45094939 -11.39985901 -11.38212384 -11.37937262 -11.37089162 -11.37084978 -11.37080949 -11.36060607 -11.35169024 + + + + + =================================================================== + BST Iteration: 21 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6274 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.389885 seconds (249.85 k allocations: 131.059 MiB, 0.96% gc time) + Compute : 0.013922 seconds (45.22 k allocations: 13.267 MiB) + Root Energy S2 + 1 -11.53111492 0.00000096 + 2 -11.45094810 2.00000010 + 3 -11.39985631 2.00000019 + 4 -11.38212125 2.00000012 + 5 -11.37936971 0.00001553 + 6 -11.37088871 0.17602735 + 7 -11.37084682 2.00033054 + 8 -11.37080668 5.82430264 + 9 -11.36060348 2.00000018 + 10 -11.35168719 2.00000056 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000036 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.577671 seconds (664.42 k allocations: 1.370 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13212 → 13135 + Iter: 2 13135 → 13135 + Compute Compressed FOIS: 1.605313 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.605313 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13135 + Compute : 0.947819 seconds 7.00e-01 Gb + Compute : 0.004911 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000106 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00043982 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000391 + State 6: E(PT2) corr: -0.00000327 + State 7: E(PT2) corr: -0.00000404 + State 8: E(PT2) corr: -0.00000322 + State 9: E(PT2) corr: -0.00000236 + State 10: E(PT2) corr: -0.00001660 + Root E(0) E(2) + 1 -11.53111492 -11.53111598 + 2 -11.45094810 -11.45094928 + 3 -11.39985631 -11.40029613 + 4 -11.38212125 -11.38212365 + 5 -11.37936971 -11.37937362 + 6 -11.37088871 -11.37089199 + 7 -11.37084682 -11.37085086 + 8 -11.37080668 -11.37080989 + 9 -11.36060348 -11.36060584 + 10 -11.35168719 -11.35170379 + ......................................................................................| + Total time spent building PT1: 1.282098 seconds + FOIS compressed from: 13135 → 13076 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6354 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.033215 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6354 + Cache Hamiltonian: 1.116064 seconds (107.08 k allocations: 1.065 GiB, 15.07% gc time) + Iter: 1 SS: 10 E: -11.53111607 -11.45094939 -11.40018274 -11.38212387 -11.37937325 -11.37089195 -11.37085046 -11.37080983 -11.36060608 -11.35169826 R: 1.7e-05 2.1e-05 4.3e-04 1.7e-05 2.7e-05 4.5e-05 4.3e-05 2.9e-05 2.0e-05 1.0e-04 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094939* -11.40018497 -11.38212387* -11.37937326 -11.37089196 -11.37085046 -11.37080983 -11.36060609* -11.35169841 R: 1.7e-06* 4.7e-06* 2.1e-04 4.1e-06* 1.9e-05 1.5e-05 2.2e-05 1.4e-05 4.8e-06* 9.8e-05 LinDep: 1.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094939* -11.40018514 -11.38212387* -11.37937326 -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169846 R: 3.3e-07* 9.6e-07* 1.6e-04 2.3e-06* 1.1e-05 4.7e-06* 7.1e-06* 4.6e-06* 2.7e-06* 9.8e-05 LinDep: 2.7e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094939* -11.40018526 -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169856 R: 7.8e-08* 3.6e-07* 7.9e-05 1.4e-06* 3.1e-06* 3.4e-06* 5.2e-06* 3.4e-06* 2.6e-06* 1.2e-04 LinDep: 1.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094939* -11.40018528 -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169877 R: 2.2e-08* 1.3e-07* 3.4e-05 6.9e-07* 1.7e-06* 1.5e-06* 2.5e-06* 1.4e-06* 3.4e-06* 2.4e-04 LinDep: 6.7e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094939* -11.40018528 -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169928 R: 6.6e-09* 5.5e-08* 1.1e-05 2.6e-07* 1.1e-06* 7.5e-07* 1.0e-06* 6.9e-07* 1.6e-06* 2.3e-04 LinDep: 3.6e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094939* -11.40018528* -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169955 R: 2.2e-09* 1.9e-08* 4.3e-06* 1.1e-07* 5.9e-07* 4.7e-07* 6.2e-07* 4.3e-07* 6.7e-07* 1.3e-04 LinDep: 6.7e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094939* -11.40018528* -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169962 R: 7.6e-10* 6.8e-09* 1.9e-06* 5.0e-08* 4.3e-07* 2.7e-07* 3.4e-07* 2.5e-07* 3.8e-07* 8.6e-05 LinDep: 6.7e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094939* -11.40018528* -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169966 R: 2.6e-10* 2.3e-09* 1.0e-06* 2.9e-08* 3.4e-07* 1.7e-07* 2.2e-07* 1.5e-07* 2.8e-07* 8.1e-05 LinDep: 5.3e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094939* -11.40018528* -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169970 R: 9.8e-11* 1.1e-09* 6.0e-07* 1.8e-08* 2.4e-07* 9.0e-08* 1.0e-07* 7.4e-08* 1.8e-07* 6.4e-05 LinDep: 3.3e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094939* -11.40018528* -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169972 R: 3.9e-11* 5.1e-10* 3.4e-07* 1.1e-08* 1.4e-07* 5.0e-08* 5.3e-08* 3.9e-08* 1.4e-07* 5.4e-05 LinDep: 4.9e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094939* -11.40018528* -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169973 R: 1.6e-11* 2.0e-10* 1.8e-07* 6.8e-09* 7.3e-08* 2.7e-08* 3.0e-08* 2.3e-08* 1.1e-07* 4.2e-05 LinDep: 3.6e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094939* -11.40018528* -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169974 R: 1.4e-11* 8.5e-11* 8.0e-08* 3.3e-09* 3.8e-08* 1.4e-08* 1.9e-08* 1.9e-08* 6.7e-08* 2.6e-05 LinDep: 3.6e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094939* -11.40018528* -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169974 R: 1.5e-11* 4.0e-11* 4.0e-08* 1.8e-09* 1.7e-08* 7.7e-09* 1.9e-08* 2.0e-08* 4.3e-08* 1.6e-05 LinDep: 2.6e-12* + Iter: 15 SS: 120 E: -11.53111607* -11.45094939* -11.40018528* -11.38212387* -11.37937326* -11.37089196* -11.37085046* -11.37080983* -11.36060609* -11.35169974* R: 1.6e-11* 1.9e-11* 1.9e-08* 8.7e-10* 6.7e-09* 7.0e-09* 2.3e-08* 2.4e-08* 2.4e-08* 9.0e-06* LinDep: 5.1e-13* + Diagonalization time: 10.775331 seconds + Compute : 0.154699 seconds (49.40 k allocations: 165.041 MiB, 11.19% gc time) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094939 2.00000002 + 3 -11.40018528 1.99999984 + 4 -11.38212387 2.00000007 + 5 -11.37937326 0.00001276 + 6 -11.37089196 0.16830773 + 7 -11.37085046 2.00032355 + 8 -11.37080983 5.83201202 + 9 -11.36060609 2.00000011 + 10 -11.35169974 2.00000050 + ==================================================================| + E(Reference): -11.53111492 -11.45094810 -11.39985631 -11.38212125 -11.37936971 -11.37088871 -11.37084682 -11.37080668 -11.36060348 -11.35168719 + E(PT2): -11.53111598 -11.45094928 -11.40029613 -11.38212365 -11.37937362 -11.37089199 -11.37085086 -11.37080989 -11.36060584 -11.35170379 + E(BST): -11.53111607 -11.45094939 -11.40018528 -11.38212387 -11.37937326 -11.37089196 -11.37085046 -11.37080983 -11.36060609 -11.35169974 + + + + + =================================================================== + BST Iteration: 22 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6354 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.610881 seconds (242.97 k allocations: 130.725 MiB, 47.13% gc time) + Compute : 0.011720 seconds (43.47 k allocations: 13.188 MiB) + Root Energy S2 + 1 -11.53111492 0.00000096 + 2 -11.45094811 2.00000010 + 3 -11.40018258 2.00000019 + 4 -11.38212128 2.00000012 + 5 -11.37937034 0.00001593 + 6 -11.37088904 0.16831345 + 7 -11.37084751 2.00032463 + 8 -11.37080701 5.83200676 + 9 -11.36060349 2.00000018 + 10 -11.35169661 2.00000054 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.425536 seconds (662.08 k allocations: 1.370 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13212 → 13135 + Iter: 2 13135 → 13135 + Compute Compressed FOIS: 1.461296 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.461296 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13135 + Compute : 0.817006 seconds 6.97e-01 Gb + Compute : 0.004328 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000106 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00043837 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000392 + State 6: E(PT2) corr: -0.00000330 + State 7: E(PT2) corr: -0.00000405 + State 8: E(PT2) corr: -0.00000322 + State 9: E(PT2) corr: -0.00000236 + State 10: E(PT2) corr: -0.00002228 + Root E(0) E(2) + 1 -11.53111492 -11.53111598 + 2 -11.45094811 -11.45094929 + 3 -11.40018258 -11.40062095 + 4 -11.38212128 -11.38212368 + 5 -11.37937034 -11.37937426 + 6 -11.37088904 -11.37089233 + 7 -11.37084751 -11.37085155 + 8 -11.37080701 -11.37081023 + 9 -11.36060349 -11.36060586 + 10 -11.35169661 -11.35171889 + ......................................................................................| + Total time spent building PT1: 1.162000 seconds + FOIS compressed from: 13135 → 13055 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6354 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.027484 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6354 + Cache Hamiltonian: 1.000565 seconds (107.60 k allocations: 1.065 GiB, 17.09% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094939* -11.40050711 -11.38212390* -11.37937389 -11.37089231 -11.37085116 -11.37081017 -11.36060610* -11.35171077 R: 2.8e-06* 2.8e-06* 5.3e-04 5.1e-06* 1.7e-05 2.2e-05 3.1e-05 2.2e-05 5.8e-06* 1.2e-04 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094939* -11.40050997 -11.38212390* -11.37937390 -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171099 R: 3.9e-07* 6.1e-07* 1.8e-04 2.1e-06* 1.8e-05 6.4e-06* 9.0e-06* 6.3e-06* 2.8e-06* 8.2e-05 LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094939* -11.40051026 -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171110 R: 9.5e-08* 2.4e-07* 1.6e-04 2.4e-06* 4.7e-06* 5.0e-06* 7.4e-06* 4.9e-06* 2.9e-06* 1.5e-04 LinDep: 3.3e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094939* -11.40051035 -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171131 R: 2.4e-08* 1.1e-07* 6.1e-05 1.1e-06* 2.7e-06* 2.1e-06* 3.2e-06* 2.0e-06* 3.6e-06* 2.2e-04 LinDep: 6.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094939* -11.40051036 -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171191 R: 6.9e-09* 5.1e-08* 1.9e-05 4.2e-07* 1.6e-06* 1.1e-06* 1.6e-06* 1.0e-06* 2.4e-06* 3.2e-04 LinDep: 4.0e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171263 R: 2.3e-09* 1.9e-08* 6.7e-06* 1.7e-07* 7.8e-07* 6.0e-07* 8.3e-07* 5.5e-07* 1.1e-06* 2.5e-04 LinDep: 4.0e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171286 R: 8.8e-10* 6.3e-09* 2.8e-06* 6.8e-08* 5.2e-07* 3.5e-07* 4.4e-07* 3.1e-07* 4.8e-07* 1.3e-04 LinDep: 1.0e-14* + Iter: 8 SS: 80 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171295 R: 3.0e-10* 2.2e-09* 1.6e-06* 4.3e-08* 4.2e-07* 2.3e-07* 3.0e-07* 2.1e-07* 3.7e-07* 1.2e-04 LinDep: 6.0e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171304 R: 1.0e-10* 8.1e-10* 8.8e-07* 2.5e-08* 2.9e-07* 1.3e-07* 1.7e-07* 1.2e-07* 2.4e-07* 9.6e-05 LinDep: 2.2e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171309 R: 3.4e-11* 3.0e-10* 5.0e-07* 1.6e-08* 2.1e-07* 7.0e-08* 8.3e-08* 5.8e-08* 2.0e-07* 8.4e-05 LinDep: 8.9e-16* + Iter: 11 SS: 110 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171313 R: 1.6e-11* 1.3e-10* 2.9e-07* 1.1e-08* 1.3e-07* 4.4e-08* 5.0e-08* 3.7e-08* 1.8e-07* 7.7e-05 LinDep: 1.8e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171316 R: 1.3e-11* 6.3e-11* 1.5e-07* 6.3e-09* 5.7e-08* 2.7e-08* 3.3e-08* 2.8e-08* 1.4e-07* 6.4e-05 LinDep: 1.8e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171318 R: 1.4e-11* 2.5e-11* 6.3e-08* 3.0e-09* 2.5e-08* 2.4e-08* 3.1e-08* 2.8e-08* 8.4e-08* 3.8e-05 LinDep: 4.0e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171318 R: 1.5e-11* 1.1e-11* 3.2e-08* 1.6e-09* 1.1e-08* 2.8e-08* 3.7e-08* 3.3e-08* 5.0e-08* 2.3e-05 LinDep: 8.3e-14* + Iter: 15 SS: 120 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171319 R: 1.6e-11* 8.1e-12* 1.7e-08* 8.9e-10* 5.0e-09* 3.4e-08* 4.8e-08* 4.1e-08* 3.0e-08* 1.4e-05 LinDep: 7.7e-13* + Iter: 16 SS: 120 E: -11.53111607* -11.45094939* -11.40051036* -11.38212390* -11.37937390* -11.37089231* -11.37085116* -11.37081017* -11.36060610* -11.35171319* R: 1.7e-11* 8.0e-12* 8.2e-09* 4.6e-10* 2.4e-09* 3.9e-08* 5.5e-08* 4.7e-08* 1.6e-08* 7.1e-06* LinDep: 7.9e-13* + Diagonalization time: 10.056989 seconds + Compute : 0.138594 seconds (49.29 k allocations: 165.040 MiB) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094939 2.00000002 + 3 -11.40051036 1.99999985 + 4 -11.38212390 2.00000007 + 5 -11.37937390 0.00001318 + 6 -11.37089231 0.16071434 + 7 -11.37085116 2.00030837 + 8 -11.37081017 5.83960106 + 9 -11.36060610 2.00000011 + 10 -11.35171319 2.00000050 + ==================================================================| + E(Reference): -11.53111492 -11.45094811 -11.40018258 -11.38212128 -11.37937034 -11.37088904 -11.37084751 -11.37080701 -11.36060349 -11.35169661 + E(PT2): -11.53111598 -11.45094929 -11.40062095 -11.38212368 -11.37937426 -11.37089233 -11.37085155 -11.37081023 -11.36060586 -11.35171889 + E(BST): -11.53111607 -11.45094939 -11.40051036 -11.38212390 -11.37937390 -11.37089231 -11.37085116 -11.37081017 -11.36060610 -11.35171319 + + + + + =================================================================== + BST Iteration: 23 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6354 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.259648 seconds (242.44 k allocations: 130.702 MiB) + Compute : 0.011027 seconds (43.84 k allocations: 13.202 MiB) + Root Energy S2 + 1 -11.53111493 0.00000096 + 2 -11.45094811 2.00000010 + 3 -11.40050767 2.00000021 + 4 -11.38212130 2.00000012 + 5 -11.37937097 0.00001642 + 6 -11.37088937 0.16072006 + 7 -11.37084820 2.00030946 + 8 -11.37080733 5.83959568 + 9 -11.36060350 2.00000017 + 10 -11.35170994 2.00000055 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.858687 seconds (662.15 k allocations: 1.370 GiB, 22.52% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13282 → 13197 + Iter: 2 13197 → 13197 + Compute Compressed FOIS: 1.876383 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.876383 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13197 + Compute : 0.731288 seconds 6.98e-01 Gb + Compute : 0.004325 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000105 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00043680 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000394 + State 6: E(PT2) corr: -0.00000327 + State 7: E(PT2) corr: -0.00000395 + State 8: E(PT2) corr: -0.00000318 + State 9: E(PT2) corr: -0.00000237 + State 10: E(PT2) corr: -0.00003158 + Root E(0) E(2) + 1 -11.53111493 -11.53111598 + 2 -11.45094811 -11.45094929 + 3 -11.40050767 -11.40094447 + 4 -11.38212130 -11.38212370 + 5 -11.37937097 -11.37937490 + 6 -11.37088937 -11.37089264 + 7 -11.37084820 -11.37085215 + 8 -11.37080733 -11.37081051 + 9 -11.36060350 -11.36060587 + 10 -11.35170994 -11.35174152 + ......................................................................................| + Total time spent building PT1: 1.199538 seconds + FOIS compressed from: 13197 → 13103 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6354 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.022923 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6354 + Cache Hamiltonian: 0.813775 seconds (106.44 k allocations: 1.065 GiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094940* -11.40083050 -11.38212392* -11.37937453 -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35172912 R: 4.2e-06* 4.5e-06* 6.0e-04 6.1e-06* 1.8e-05 8.8e-06* 9.0e-06* 8.3e-06* 7.6e-06* 1.6e-04 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094940* -11.40083388 -11.38212392* -11.37937454 -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35172950 R: 5.5e-07* 9.2e-07* 1.9e-04 2.2e-06* 2.1e-05 4.0e-06* 5.1e-06* 3.7e-06* 2.9e-06* 8.7e-05 LinDep: 7.8e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094940* -11.40083417 -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35172963 R: 1.2e-07* 3.2e-07* 1.9e-04 2.7e-06* 6.4e-06* 1.5e-06* 3.4e-06* 1.4e-06* 3.2e-06* 1.9e-04 LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094940* -11.40083429 -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35172998 R: 3.1e-08* 1.4e-07* 6.9e-05 1.2e-06* 3.2e-06* 9.7e-07* 2.0e-06* 8.0e-07* 3.7e-06* 2.7e-04 LinDep: 2.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094940* -11.40083430 -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173104 R: 9.7e-09* 6.6e-08* 2.1e-05 4.5e-07* 2.0e-06* 6.5e-07* 1.0e-06* 5.2e-07* 2.5e-06* 4.4e-04 LinDep: 1.7e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173225 R: 3.2e-09* 2.6e-08* 7.7e-06* 1.9e-07* 9.2e-07* 3.7e-07* 4.7e-07* 2.6e-07* 1.0e-06* 3.2e-04 LinDep: 2.7e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173264 R: 1.2e-09* 8.7e-09* 3.5e-06* 8.7e-08* 5.7e-07* 2.3e-07* 2.4e-07* 1.4e-07* 5.4e-07* 1.9e-04 LinDep: 7.8e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173287 R: 4.3e-10* 3.1e-09* 2.0e-06* 5.1e-08* 4.7e-07* 1.4e-07* 1.3e-07* 7.7e-08* 4.2e-07* 1.9e-04 LinDep: 2.9e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173308 R: 1.5e-10* 1.2e-09* 1.0e-06* 2.8e-08* 3.1e-07* 8.5e-08* 8.1e-08* 5.7e-08* 2.5e-07* 1.4e-04 LinDep: 0.0e+00* + Iter: 10 SS: 100 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173319 R: 5.2e-11* 4.6e-10* 5.6e-07* 1.8e-08* 2.2e-07* 5.2e-08* 5.5e-08* 4.2e-08* 2.0e-07* 1.3e-04 LinDep: 8.9e-16* + Iter: 11 SS: 110 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173329 R: 2.2e-11* 2.1e-10* 3.3e-07* 1.1e-08* 1.7e-07* 3.4e-08* 3.7e-08* 3.2e-08* 1.5e-07* 1.1e-04 LinDep: 6.4e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173334 R: 1.4e-11* 9.8e-11* 1.5e-07* 5.8e-09* 8.4e-08* 2.0e-08* 2.9e-08* 2.9e-08* 9.0e-08* 7.0e-05 LinDep: 6.0e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173336 R: 1.4e-11* 4.0e-11* 6.0e-08* 2.6e-09* 3.5e-08* 1.4e-08* 2.7e-08* 2.8e-08* 4.9e-08* 3.8e-05 LinDep: 3.8e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173336 R: 1.5e-11* 1.6e-11* 2.8e-08* 1.3e-09* 1.5e-08* 1.8e-08* 2.7e-08* 2.5e-08* 2.8e-08* 2.1e-05 LinDep: 1.6e-12* + Iter: 15 SS: 120 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173336 R: 1.6e-11* 8.9e-12* 1.4e-08* 6.9e-10* 6.3e-09* 2.4e-08* 2.7e-08* 2.4e-08* 1.6e-08* 1.1e-05 LinDep: 3.8e-13* + Iter: 16 SS: 120 E: -11.53111607* -11.45094940* -11.40083430* -11.38212392* -11.37937454* -11.37089263* -11.37085179* -11.37081048* -11.36060612* -11.35173336* R: 1.7e-11* 6.9e-12* 6.4e-09* 3.5e-10* 2.9e-09* 2.8e-08* 2.9e-08* 2.4e-08* 9.3e-09* 6.2e-06* LinDep: 1.6e-12* + Diagonalization time: 8.204423 seconds + Compute : 0.143391 seconds (49.03 k allocations: 165.028 MiB) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094940 2.00000002 + 3 -11.40083430 1.99999985 + 4 -11.38212392 2.00000007 + 5 -11.37937454 0.00001370 + 6 -11.37089263 0.15343530 + 7 -11.37085179 2.00030503 + 8 -11.37081048 5.84686863 + 9 -11.36060612 2.00000010 + 10 -11.35173336 2.00000049 + ==================================================================| + E(Reference): -11.53111493 -11.45094811 -11.40050767 -11.38212130 -11.37937097 -11.37088937 -11.37084820 -11.37080733 -11.36060350 -11.35170994 + E(PT2): -11.53111598 -11.45094929 -11.40094447 -11.38212370 -11.37937490 -11.37089264 -11.37085215 -11.37081051 -11.36060587 -11.35174152 + E(BST): -11.53111607 -11.45094940 -11.40083430 -11.38212392 -11.37937454 -11.37089263 -11.37085179 -11.37081048 -11.36060612 -11.35173336 + + + + + =================================================================== + BST Iteration: 24 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6354 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.238517 seconds (242.78 k allocations: 130.719 MiB) + Compute : 0.011960 seconds (43.44 k allocations: 13.186 MiB) + Root Energy S2 + 1 -11.53111493 0.00000097 + 2 -11.45094811 2.00000011 + 3 -11.40083162 2.00000020 + 4 -11.38212133 2.00000012 + 5 -11.37937160 0.00001703 + 6 -11.37088968 0.15344108 + 7 -11.37084883 2.00030611 + 8 -11.37080762 5.84686324 + 9 -11.36060351 2.00000017 + 10 -11.35172993 2.00000054 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.971101 seconds (662.22 k allocations: 1.370 GiB, 26.99% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13330 → 13267 + Iter: 2 13267 → 13267 + Compute Compressed FOIS: 1.989155 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.989155 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13267 + Compute : 0.722490 seconds 6.81e-01 Gb + Compute : 0.004285 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000105 + State 2: E(PT2) corr: -0.00000118 + State 3: E(PT2) corr: -0.00043580 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000395 + State 6: E(PT2) corr: -0.00000327 + State 7: E(PT2) corr: -0.00000392 + State 8: E(PT2) corr: -0.00000317 + State 9: E(PT2) corr: -0.00000238 + State 10: E(PT2) corr: -0.00004819 + Root E(0) E(2) + 1 -11.53111493 -11.53111598 + 2 -11.45094811 -11.45094929 + 3 -11.40083162 -11.40126741 + 4 -11.38212133 -11.38212372 + 5 -11.37937160 -11.37937555 + 6 -11.37088968 -11.37089294 + 7 -11.37084883 -11.37085275 + 8 -11.37080762 -11.37081080 + 9 -11.36060351 -11.36060589 + 10 -11.35172993 -11.35177811 + ......................................................................................| + Total time spent building PT1: 0.991460 seconds + FOIS compressed from: 13267 → 13151 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6395 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018841 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6395 + Cache Hamiltonian: 1.007656 seconds (106.12 k allocations: 1.084 GiB, 13.09% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094940 -11.40115308 -11.38212395 -11.37937518 -11.37089293 -11.37085241 -11.37081077 -11.36060613 -11.35175797 R: 8.0e-06* 1.6e-05 7.7e-04 1.4e-05 2.5e-05 2.2e-05 2.9e-05 2.5e-05 2.1e-05 2.5e-04 LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094940* -11.40115818 -11.38212395* -11.37937518 -11.37089294* -11.37085241 -11.37081077* -11.36060613* -11.35175877 R: 1.8e-06* 1.7e-06* 2.2e-04 3.1e-06* 1.9e-05 8.5e-06* 1.1e-05 8.6e-06* 5.6e-06* 1.0e-04 LinDep: 2.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094940* -11.40115848 -11.38212395* -11.37937518 -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35175890 R: 4.9e-07* 5.3e-07* 2.2e-04 2.8e-06* 1.2e-05 3.8e-06* 5.2e-06* 3.6e-06* 3.6e-06* 2.1e-04 LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094940* -11.40115866 -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35175941 R: 1.5e-07* 2.2e-07* 1.0e-04 1.7e-06* 4.6e-06* 2.1e-06* 3.4e-06* 1.9e-06* 3.8e-06* 3.4e-04 LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094940* -11.40115868 -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176080 R: 4.2e-08* 1.0e-07* 3.0e-05 6.2e-07* 2.3e-06* 1.3e-06* 1.8e-06* 1.2e-06* 3.2e-06* 5.9e-04 LinDep: 3.6e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176351 R: 1.3e-08* 3.9e-08* 9.6e-06* 2.2e-07* 1.3e-06* 6.9e-07* 8.5e-07* 6.1e-07* 1.1e-06* 4.6e-04 LinDep: 1.1e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176441 R: 4.2e-09* 1.3e-08* 4.7e-06* 1.1e-07* 6.7e-07* 3.8e-07* 4.3e-07* 3.1e-07* 5.5e-07* 2.7e-04 LinDep: 4.4e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176483 R: 1.7e-09* 4.5e-09* 2.6e-06* 6.3e-08* 4.7e-07* 2.4e-07* 2.7e-07* 1.8e-07* 4.4e-07* 2.7e-04 LinDep: 2.9e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176531 R: 6.2e-10* 1.7e-09* 1.6e-06* 4.1e-08* 3.9e-07* 1.6e-07* 1.7e-07* 1.3e-07* 3.1e-07* 2.4e-04 LinDep: 2.4e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176562 R: 2.0e-10* 6.8e-10* 8.8e-07* 2.6e-08* 2.5e-07* 8.5e-08* 9.4e-08* 7.0e-08* 2.3e-07* 2.1e-04 LinDep: 4.2e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176590 R: 6.2e-11* 3.0e-10* 5.6e-07* 1.8e-08* 1.8e-07* 4.1e-08* 4.3e-08* 3.5e-08* 1.9e-07* 2.0e-04 LinDep: 6.1e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176608 R: 2.5e-11* 1.3e-10* 2.4e-07* 8.7e-09* 1.2e-07* 2.4e-08* 2.4e-08* 2.3e-08* 1.1e-07* 1.2e-04 LinDep: 1.6e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176614 R: 1.5e-11* 5.1e-11* 1.0e-07* 4.2e-09* 5.6e-08* 2.1e-08* 2.1e-08* 2.5e-08* 7.1e-08* 7.4e-05 LinDep: 4.4e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176616 R: 1.4e-11* 2.2e-11* 5.3e-08* 2.4e-09* 2.5e-08* 2.2e-08* 2.2e-08* 2.8e-08* 5.1e-08* 4.9e-05 LinDep: 1.1e-12* + Iter: 15 SS: 120 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176617 R: 1.5e-11* 1.1e-11* 2.4e-08* 1.2e-09* 1.1e-08* 2.7e-08* 2.5e-08* 3.1e-08* 2.9e-08* 2.7e-05 LinDep: 1.4e-13* + Iter: 16 SS: 120 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176617 R: 1.7e-11* 7.4e-12* 1.1e-08* 5.5e-10* 5.3e-09* 3.3e-08* 3.5e-08* 3.7e-08* 1.5e-08* 1.4e-05 LinDep: 2.9e-12* + Iter: 17 SS: 120 E: -11.53111607* -11.45094940* -11.40115868* -11.38212395* -11.37937518* -11.37089294* -11.37085241* -11.37081077* -11.36060613* -11.35176617* R: 1.8e-11* 7.2e-12* 5.2e-09* 2.8e-10* 2.4e-09* 3.8e-08* 4.2e-08* 4.3e-08* 8.1e-09* 7.7e-06* LinDep: 4.2e-13* + Diagonalization time: 9.609352 seconds + Compute : 0.374744 seconds (48.87 k allocations: 166.326 MiB, 61.21% gc time) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094940 2.00000002 + 3 -11.40115868 1.99999981 + 4 -11.38212395 2.00000006 + 5 -11.37937518 0.00001428 + 6 -11.37089294 0.14682643 + 7 -11.37085241 2.00030673 + 8 -11.37081077 5.85346441 + 9 -11.36060613 2.00000010 + 10 -11.35176617 2.00000047 + ==================================================================| + E(Reference): -11.53111493 -11.45094811 -11.40083162 -11.38212133 -11.37937160 -11.37088968 -11.37084883 -11.37080762 -11.36060351 -11.35172993 + E(PT2): -11.53111598 -11.45094929 -11.40126741 -11.38212372 -11.37937555 -11.37089294 -11.37085275 -11.37081080 -11.36060589 -11.35177811 + E(BST): -11.53111607 -11.45094940 -11.40115868 -11.38212395 -11.37937518 -11.37089294 -11.37085241 -11.37081077 -11.36060613 -11.35176617 + + + + + =================================================================== + BST Iteration: 25 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6395 → 1154 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.371127 seconds (242.26 k allocations: 130.696 MiB) + Compute : 0.011049 seconds (43.58 k allocations: 13.190 MiB) + Root Energy S2 + 1 -11.53111495 0.00000098 + 2 -11.45094811 2.00000011 + 3 -11.40115601 2.00000016 + 4 -11.38212134 2.00000012 + 5 -11.37937223 0.00001775 + 6 -11.37088997 0.14683228 + 7 -11.37084944 2.00030782 + 8 -11.37080790 5.85345899 + 9 -11.36060352 2.00000017 + 10 -11.35176240 2.00000054 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.539561 seconds (662.31 k allocations: 1.370 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13426 → 13363 + Iter: 2 13363 → 13363 + Compute Compressed FOIS: 1.564602 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.564602 seconds + + Compute PT1 wavefunction. Reference space dim: 1154 + + |...................................BST-PT2............................................ + Length of input FOIS: 13363 + Compute : 0.683184 seconds 7.06e-01 Gb + Compute : 0.004322 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000104 + State 2: E(PT2) corr: -0.00000119 + State 3: E(PT2) corr: -0.00043599 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000397 + State 6: E(PT2) corr: -0.00000330 + State 7: E(PT2) corr: -0.00000395 + State 8: E(PT2) corr: -0.00000320 + State 9: E(PT2) corr: -0.00000238 + State 10: E(PT2) corr: -0.00008075 + Root E(0) E(2) + 1 -11.53111495 -11.53111598 + 2 -11.45094811 -11.45094930 + 3 -11.40115601 -11.40159200 + 4 -11.38212134 -11.38212374 + 5 -11.37937223 -11.37937619 + 6 -11.37088997 -11.37089327 + 7 -11.37084944 -11.37085339 + 8 -11.37080790 -11.37081110 + 9 -11.36060352 -11.36060591 + 10 -11.35176240 -11.35184315 + ......................................................................................| + Total time spent building PT1: 0.957194 seconds + FOIS compressed from: 13363 → 13247 (thresh_foi = 1.0e-05) + + Variational space increased from: 1154 → 6547 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018008 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6547 + Cache Hamiltonian: 0.894457 seconds (106.55 k allocations: 1.124 GiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45094940 -11.40147629 -11.38212397 -11.37937582 -11.37089326 -11.37085304 -11.37081108 -11.36060615 -11.35180734 R: 2.0e-05 2.2e-05 1.2e-03 2.5e-05 3.7e-05 4.0e-05 3.8e-05 4.2e-05 3.0e-05 4.3e-04 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094940* -11.40148702 -11.38212397* -11.37937583 -11.37089326 -11.37085305 -11.37081108 -11.36060615* -11.35180968 R: 2.1e-06* 4.2e-06* 3.0e-04 5.8e-06* 1.7e-05 1.1e-05 1.4e-05 1.1e-05 6.1e-06* 1.7e-04 LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094940* -11.40148731 -11.38212397* -11.37937583 -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35180980 R: 4.3e-07* 1.9e-06* 2.2e-04 2.9e-06* 1.7e-05 3.8e-06* 5.2e-06* 3.4e-06* 3.1e-06* 1.9e-04 LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094940* -11.40148758 -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35181039 R: 9.8e-08* 7.6e-07* 1.5e-04 2.2e-06* 5.3e-06* 1.7e-06* 3.3e-06* 1.5e-06* 3.8e-06* 3.9e-04 LinDep: 3.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094940* -11.40148764 -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35181221 R: 2.8e-08* 2.6e-07* 5.1e-05 9.5e-07* 2.5e-06* 1.3e-06* 2.1e-06* 1.1e-06* 3.7e-06* 6.9e-04 LinDep: 2.2e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094940* -11.40148765 -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35181712 R: 9.1e-09* 1.2e-07* 1.8e-05 3.8e-07* 1.5e-06* 6.0e-07* 9.3e-07* 4.9e-07* 1.7e-06* 8.2e-04 LinDep: 2.0e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182013 R: 3.1e-09* 4.2e-08* 6.4e-06* 1.5e-07* 7.6e-07* 3.6e-07* 4.7e-07* 2.7e-07* 6.9e-07* 4.8e-04 LinDep: 5.1e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182133 R: 1.1e-09* 1.3e-08* 3.2e-06* 7.5e-08* 5.1e-07* 2.4e-07* 2.2e-07* 1.3e-07* 4.7e-07* 4.4e-04 LinDep: 4.9e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182260 R: 4.0e-10* 4.1e-09* 1.9e-06* 4.7e-08* 4.2e-07* 1.4e-07* 1.1e-07* 6.6e-08* 3.5e-07* 4.2e-04 LinDep: 2.9e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182339 R: 1.4e-10* 1.7e-09* 1.1e-06* 2.8e-08* 2.8e-07* 9.0e-08* 7.4e-08* 5.1e-08* 2.3e-07* 3.3e-04 LinDep: 1.3e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182409 R: 5.2e-11* 7.1e-10* 6.5e-07* 1.9e-08* 1.9e-07* 5.4e-08* 4.7e-08* 3.4e-08* 1.9e-07* 3.3e-04 LinDep: 6.4e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182458 R: 2.0e-11* 2.9e-10* 2.6e-07* 8.7e-09* 1.5e-07* 3.6e-08* 2.6e-08* 2.3e-08* 1.0e-07* 1.9e-04 LinDep: 1.3e-14* + Iter: 13 SS: 120 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182472 R: 1.4e-11* 1.2e-10* 1.3e-07* 4.9e-09* 7.4e-08* 2.4e-08* 1.8e-08* 2.0e-08* 6.6e-08* 1.2e-04 LinDep: 3.4e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182478 R: 1.4e-11* 5.0e-11* 6.7e-08* 2.9e-09* 3.1e-08* 1.6e-08* 1.2e-08* 1.7e-08* 4.7e-08* 8.1e-05 LinDep: 1.2e-12* + Iter: 15 SS: 120 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182480 R: 1.5e-11* 2.3e-11* 3.3e-08* 1.5e-09* 1.3e-08* 1.3e-08* 9.4e-09* 1.6e-08* 3.0e-08* 5.0e-05 LinDep: 1.0e-12* + Iter: 16 SS: 120 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182481 R: 1.7e-11* 1.2e-11* 1.6e-08* 7.8e-10* 6.4e-09* 1.2e-08* 6.4e-09* 1.4e-08* 1.8e-08* 2.7e-05 LinDep: 2.1e-13* + Iter: 17 SS: 120 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182481 R: 1.8e-11* 8.4e-12* 8.3e-09* 4.5e-10* 3.2e-09* 1.4e-08* 6.2e-09* 1.3e-08* 1.2e-08* 1.8e-05 LinDep: 3.0e-13* + Iter: 18 SS: 120 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182482 R: 1.9e-11* 7.9e-12* 3.7e-09* 2.2e-10* 1.5e-09* 1.8e-08* 1.2e-08* 1.4e-08* 6.5e-09* 1.0e-05 LinDep: 6.7e-13* + Iter: 19 SS: 120 E: -11.53111607* -11.45094940* -11.40148765* -11.38212397* -11.37937583* -11.37089326* -11.37085305* -11.37081108* -11.36060615* -11.35182482* R: 2.0e-11* 7.8e-12* 1.6e-09* 1.1e-10* 7.5e-10* 2.6e-08* 2.4e-08* 1.6e-08* 3.4e-09* 5.0e-06* LinDep: 9.8e-13* + Diagonalization time: 11.243007 seconds + Compute : 0.137421 seconds (49.03 k allocations: 173.821 MiB, 11.42% gc time) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094940 2.00000002 + 3 -11.40148765 1.99999980 + 4 -11.38212397 2.00000006 + 5 -11.37937583 0.00001482 + 6 -11.37089326 0.13956963 + 7 -11.37085305 2.00029580 + 8 -11.37081108 5.86071992 + 9 -11.36060615 2.00000010 + 10 -11.35182482 2.00000041 + ==================================================================| + E(Reference): -11.53111495 -11.45094811 -11.40115601 -11.38212134 -11.37937223 -11.37088997 -11.37084944 -11.37080790 -11.36060352 -11.35176240 + E(PT2): -11.53111598 -11.45094930 -11.40159200 -11.38212374 -11.37937619 -11.37089327 -11.37085339 -11.37081110 -11.36060591 -11.35184315 + E(BST): -11.53111607 -11.45094940 -11.40148765 -11.38212397 -11.37937583 -11.37089326 -11.37085305 -11.37081108 -11.36060615 -11.35182482 + + + + + =================================================================== + BST Iteration: 26 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6547 → 1188 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.500121 seconds (240.66 k allocations: 101.914 MiB, 48.93% gc time) + Compute : 0.011395 seconds (42.52 k allocations: 11.502 MiB) + Root Energy S2 + 1 -11.53111504 0.00000108 + 2 -11.45094817 2.00000017 + 3 -11.40148508 2.00000013 + 4 -11.38212140 2.00000012 + 5 -11.37937292 0.00001848 + 6 -11.37089034 0.13957580 + 7 -11.37085012 2.00029690 + 8 -11.37080820 5.86071445 + 9 -11.36060361 2.00000016 + 10 -11.35182083 2.00000052 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.357027 seconds (662.36 k allocations: 1.387 GiB, 0.33% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13413 → 13350 + Iter: 2 13350 → 13350 + Compute Compressed FOIS: 1.376516 seconds 1.50e+00 Gb + Total time spent building FOIS: 1.376516 seconds + + Compute PT1 wavefunction. Reference space dim: 1188 + + |...................................BST-PT2............................................ + Length of input FOIS: 13350 + Compute : 0.673961 seconds 7.16e-01 Gb + Compute : 0.004281 seconds 1.45e-02 Gb + State 1: E(PT2) corr: -0.00000096 + State 2: E(PT2) corr: -0.00000113 + State 3: E(PT2) corr: -0.00056634 + State 4: E(PT2) corr: -0.00000250 + State 5: E(PT2) corr: -0.00000393 + State 6: E(PT2) corr: -0.00000330 + State 7: E(PT2) corr: -0.00000399 + State 8: E(PT2) corr: -0.00000322 + State 9: E(PT2) corr: -0.00000284 + State 10: E(PT2) corr: -0.00038663 + Root E(0) E(2) + 1 -11.53111504 -11.53111599 + 2 -11.45094817 -11.45094931 + 3 -11.40148508 -11.40205142 + 4 -11.38212140 -11.38212390 + 5 -11.37937292 -11.37937685 + 6 -11.37089034 -11.37089363 + 7 -11.37085012 -11.37085411 + 8 -11.37080820 -11.37081142 + 9 -11.36060361 -11.36060644 + 10 -11.35182083 -11.35220746 + ......................................................................................| + Total time spent building PT1: 0.936494 seconds + FOIS compressed from: 13350 → 13248 (thresh_foi = 1.0e-05) + + Variational space increased from: 1188 → 6675 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019491 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6675 + Cache Hamiltonian: 1.125775 seconds (106.09 k allocations: 1.167 GiB, 13.51% gc time) + Iter: 1 SS: 10 E: -11.53111607 -11.45094941 -11.40151825 -11.38212395 -11.37937647 -11.37089360 -11.37085369 -11.37081139 -11.36060620 -11.35194721 R: 2.3e-05 3.0e-05 1.8e-02 1.6e-04 4.1e-05 6.1e-05 1.0e-04 6.3e-05 1.7e-04 3.9e-03 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094941* -11.40404530 -11.38212416 -11.37937648 -11.37089361 -11.37085377 -11.37081140 -11.36060655 -11.35216453 R: 2.7e-06* 5.2e-06* 3.3e-03 3.2e-05 1.9e-05 2.6e-05 3.9e-05 2.4e-05 5.3e-05 1.5e-03 LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094941* -11.40410942 -11.38212416 -11.37937648 -11.37089362* -11.37085377 -11.37081141* -11.36060657 -11.35217863 R: 5.6e-07* 1.7e-06* 2.0e-03 2.2e-05 1.6e-05 9.7e-06* 1.9e-05 9.4e-06* 4.8e-05 1.5e-03 LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094941* -11.40412792 -11.38212417 -11.37937648* -11.37089362* -11.37085377 -11.37081141* -11.36060659 -11.35220823 R: 1.6e-07* 8.3e-07* 1.1e-03 1.6e-05 7.2e-06* 7.0e-06* 1.4e-05 6.7e-06* 6.0e-05 2.5e-03 LinDep: 2.7e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094941* -11.40413127 -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060661 -11.35225315 R: 4.6e-08* 4.2e-07* 4.6e-04 7.3e-06* 4.5e-06* 3.0e-06* 6.5e-06* 2.8e-06* 4.3e-05 3.0e-03 LinDep: 1.1e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094941* -11.40413192 -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662 -11.35237102 R: 1.5e-08* 1.4e-07* 8.9e-05 1.8e-06* 2.3e-06* 1.7e-06* 2.4e-06* 1.6e-06* 2.6e-05 5.2e-03 LinDep: 2.9e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094941* -11.40413195 -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662 -11.35254773 R: 5.8e-09* 4.5e-08* 4.1e-05 9.4e-07* 9.2e-07* 8.8e-07* 1.3e-06* 8.2e-07* 1.3e-05 4.6e-03 LinDep: 2.6e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094941* -11.40413196 -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35264005 R: 2.0e-09* 1.7e-08* 2.0e-05 5.7e-07* 5.2e-07* 5.9e-07* 8.5e-07* 5.5e-07* 7.9e-06* 2.9e-03 LinDep: 6.4e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35268496 R: 6.4e-10* 5.8e-09* 9.3e-06* 3.0e-07* 4.5e-07* 4.0e-07* 5.2e-07* 3.8e-07* 4.9e-06* 1.9e-03 LinDep: 8.9e-16* + Iter: 10 SS: 100 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35270422 R: 2.0e-10* 2.0e-09* 3.7e-06* 1.2e-07* 3.2e-07* 1.7e-07* 2.1e-07* 1.8e-07* 2.8e-06* 1.3e-03 LinDep: 2.8e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35271502 R: 8.1e-11* 8.0e-10* 1.4e-06* 4.1e-08* 2.0e-07* 8.0e-08* 9.8e-08* 9.9e-08* 1.9e-06* 1.2e-03 LinDep: 7.2e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35272482 R: 3.2e-11* 3.2e-10* 5.9e-07* 1.6e-08* 1.5e-07* 4.7e-08* 4.9e-08* 6.9e-08* 1.2e-06* 9.4e-04 LinDep: 5.3e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35272842 R: 1.7e-11* 1.3e-10* 2.7e-07* 7.6e-09* 8.5e-08* 3.3e-08* 2.6e-08* 4.4e-08* 5.8e-07* 4.6e-04 LinDep: 2.0e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35272913 R: 1.5e-11* 5.5e-11* 1.3e-07* 4.1e-09* 4.1e-08* 2.8e-08* 2.1e-08* 3.0e-08* 2.9e-07* 2.1e-04 LinDep: 4.2e-12* + Iter: 15 SS: 120 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35272927 R: 1.5e-11* 2.3e-11* 6.0e-08* 2.1e-09* 2.0e-08* 2.5e-08* 2.1e-08* 2.3e-08* 1.5e-07* 9.5e-05 LinDep: 6.5e-12* + Iter: 16 SS: 120 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35272931 R: 1.7e-11* 1.2e-11* 3.0e-08* 1.2e-09* 9.0e-09* 2.9e-08* 2.7e-08* 2.2e-08* 7.1e-08* 4.2e-05 LinDep: 3.9e-12* + Iter: 17 SS: 120 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35272931 R: 1.8e-11* 8.4e-12* 1.5e-08* 7.2e-10* 4.4e-09* 3.1e-08* 3.1e-08* 2.5e-08* 3.8e-08* 2.3e-05 LinDep: 9.0e-13* + Iter: 18 SS: 120 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35272931 R: 1.9e-11* 7.7e-12* 7.4e-09* 3.8e-10* 2.0e-09* 3.4e-08* 3.5e-08* 2.8e-08* 1.8e-08* 1.1e-05 LinDep: 1.8e-12* + Iter: 19 SS: 120 E: -11.53111607* -11.45094941* -11.40413196* -11.38212417* -11.37937648* -11.37089362* -11.37085377* -11.37081141* -11.36060662* -11.35272931* R: 2.0e-11* 8.4e-12* 3.7e-09* 2.1e-10* 8.9e-10* 3.6e-08* 3.8e-08* 3.2e-08* 7.7e-09* 4.7e-06* LinDep: 1.5e-12* + Diagonalization time: 11.254879 seconds + Compute : 0.200524 seconds (49.13 k allocations: 180.838 MiB, 36.21% gc time) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094941 2.00000002 + 3 -11.40413196 1.99999955 + 4 -11.38212417 2.00000006 + 5 -11.37937648 0.00001613 + 6 -11.37089362 0.13247812 + 7 -11.37085377 2.00029437 + 8 -11.37081141 5.86780683 + 9 -11.36060662 2.00000010 + 10 -11.35272931 2.00000015 + ==================================================================| + E(Reference): -11.53111504 -11.45094817 -11.40148508 -11.38212140 -11.37937292 -11.37089034 -11.37085012 -11.37080820 -11.36060361 -11.35182083 + E(PT2): -11.53111599 -11.45094931 -11.40205142 -11.38212390 -11.37937685 -11.37089363 -11.37085411 -11.37081142 -11.36060644 -11.35220746 + E(BST): -11.53111607 -11.45094941 -11.40413196 -11.38212417 -11.37937648 -11.37089362 -11.37085377 -11.37081141 -11.36060662 -11.35272931 + + + + + =================================================================== + BST Iteration: 27 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6675 → 1198 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.469154 seconds (242.69 k allocations: 133.153 MiB, 45.74% gc time) + Compute : 0.011221 seconds (42.97 k allocations: 12.737 MiB) + Root Energy S2 + 1 -11.53111505 0.00000092 + 2 -11.45094809 2.00000016 + 3 -11.40412972 1.99999975 + 4 -11.38212157 2.00000017 + 5 -11.37937350 0.00001928 + 6 -11.37089069 0.13248502 + 7 -11.37085072 2.00029541 + 8 -11.37080862 5.86780100 + 9 -11.36060400 2.00000022 + 10 -11.35272602 2.00000039 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.351207 seconds (661.71 k allocations: 1.383 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13589 → 13500 + Iter: 2 13500 → 13500 + Compute Compressed FOIS: 1.370871 seconds 1.50e+00 Gb + Total time spent building FOIS: 1.370871 seconds + + Compute PT1 wavefunction. Reference space dim: 1198 + + |...................................BST-PT2............................................ + Length of input FOIS: 13500 + Compute : 0.724633 seconds 7.20e-01 Gb + Compute : 0.004514 seconds 1.46e-02 Gb + State 1: E(PT2) corr: -0.00000095 + State 2: E(PT2) corr: -0.00000121 + State 3: E(PT2) corr: -0.00042348 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000401 + State 6: E(PT2) corr: -0.00000348 + State 7: E(PT2) corr: -0.00000442 + State 8: E(PT2) corr: -0.00000330 + State 9: E(PT2) corr: -0.00000246 + State 10: E(PT2) corr: -0.00037586 + Root E(0) E(2) + 1 -11.53111505 -11.53111599 + 2 -11.45094809 -11.45094930 + 3 -11.40412972 -11.40455319 + 4 -11.38212157 -11.38212396 + 5 -11.37937350 -11.37937752 + 6 -11.37089069 -11.37089417 + 7 -11.37085072 -11.37085514 + 8 -11.37080862 -11.37081192 + 9 -11.36060400 -11.36060645 + 10 -11.35272602 -11.35310188 + ......................................................................................| + Total time spent building PT1: 0.998789 seconds + FOIS compressed from: 13500 → 13379 (thresh_foi = 1.0e-05) + + Variational space increased from: 1198 → 6376 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018240 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6376 + Cache Hamiltonian: 0.926195 seconds (105.63 k allocations: 1.084 GiB, 17.93% gc time) + Iter: 1 SS: 10 E: -11.53111607 -11.45094941 -11.40439350 -11.38212420 -11.37937712 -11.37089408 -11.37085468 -11.37081183 -11.36060666 -11.35291059 R: 3.2e-05 3.0e-05 7.2e-03 5.7e-05 6.5e-05 8.3e-05 1.1e-04 7.7e-05 5.4e-05 2.8e-03 LinDep: 1.0e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094941* -11.40472600 -11.38212422 -11.37937714 -11.37089411 -11.37085474 -11.37081186 -11.36060668 -11.35299684 R: 3.8e-06* 5.1e-06* 1.5e-03 1.3e-05 4.1e-05 3.8e-05 5.2e-05 3.6e-05 1.6e-05 1.2e-03 LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094941* -11.40473830 -11.38212422* -11.37937714 -11.37089411 -11.37085475 -11.37081186 -11.36060668* -11.35300486 R: 8.4e-07* 2.4e-06* 6.7e-04 6.5e-06* 1.5e-05 1.6e-05 2.3e-05 1.5e-05 7.2e-06* 6.5e-04 LinDep: 4.4e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094941* -11.40473950 -11.38212422* -11.37937714 -11.37089411 -11.37085475 -11.37081186* -11.36060668* -11.35300639 R: 2.6e-07* 9.7e-07* 2.7e-04 3.5e-06* 1.1e-05 1.0e-05 1.4e-05 9.6e-06* 3.6e-06* 4.1e-04 LinDep: 1.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094941* -11.40473982 -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35300782 R: 7.2e-08* 4.0e-07* 1.6e-04 2.7e-06* 7.1e-06* 4.3e-06* 6.4e-06* 4.2e-06* 3.3e-06* 4.9e-04 LinDep: 3.1e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094941* -11.40473989 -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35300885 R: 2.0e-08* 1.6e-07* 5.9e-05 1.2e-06* 2.4e-06* 2.2e-06* 3.5e-06* 2.2e-06* 2.0e-06* 2.8e-04 LinDep: 2.2e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094941* -11.40473990 -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35300915 R: 6.3e-09* 6.0e-08* 2.6e-05 6.8e-07* 1.1e-06* 1.3e-06* 2.1e-06* 1.2e-06* 1.7e-06* 2.0e-04 LinDep: 6.7e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094941* -11.40473990 -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35300943 R: 2.4e-09* 1.9e-08* 1.2e-05 4.0e-07* 6.9e-07* 8.7e-07* 1.4e-06* 8.6e-07* 1.5e-06* 2.3e-04 LinDep: 2.9e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094941* -11.40473990* -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35300990 R: 8.3e-10* 7.2e-09* 7.1e-06* 2.5e-07* 4.6e-07* 4.2e-07* 7.3e-07* 4.5e-07* 1.2e-06* 2.7e-04 LinDep: 5.8e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094941* -11.40473990* -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35301046 R: 2.9e-10* 2.9e-09* 3.9e-06* 1.4e-07* 3.5e-07* 1.7e-07* 3.0e-07* 2.0e-07* 7.0e-07* 2.4e-04 LinDep: 4.3e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094941* -11.40473990* -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35301086 R: 1.2e-10* 1.3e-09* 2.1e-06* 8.4e-08* 2.7e-07* 7.8e-08* 1.3e-07* 9.7e-08* 4.5e-07* 2.2e-04 LinDep: 6.7e-16* + Iter: 12 SS: 120 E: -11.53111607* -11.45094941* -11.40473990* -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35301115 R: 4.0e-11* 5.4e-10* 1.1e-06* 4.9e-08* 1.6e-07* 5.6e-08* 7.0e-08* 6.0e-08* 2.4e-07* 1.6e-04 LinDep: 5.1e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094941* -11.40473990* -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35301126 R: 1.8e-11* 2.1e-10* 5.8e-07* 2.8e-08* 8.6e-08* 5.5e-08* 5.2e-08* 5.0e-08* 1.1e-07* 9.1e-05 LinDep: 1.3e-14* + Iter: 14 SS: 120 E: -11.53111607* -11.45094941* -11.40473990* -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35301129 R: 1.5e-11* 9.3e-11* 2.7e-07* 1.4e-08* 5.9e-08* 5.6e-08* 5.0e-08* 4.8e-08* 6.1e-08* 4.3e-05 LinDep: 1.6e-13* + Iter: 15 SS: 120 E: -11.53111607* -11.45094941* -11.40473990* -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35301130 R: 1.5e-11* 4.2e-11* 1.4e-07* 7.8e-09* 3.3e-08* 5.5e-08* 5.1e-08* 4.3e-08* 4.1e-08* 2.4e-05 LinDep: 2.0e-13* + Iter: 16 SS: 120 E: -11.53111607* -11.45094941* -11.40473990* -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35301130 R: 1.6e-11* 1.8e-11* 6.6e-08* 4.1e-09* 1.4e-08* 5.6e-08* 5.6e-08* 4.2e-08* 2.2e-08* 1.2e-05 LinDep: 3.5e-12* + Iter: 17 SS: 120 E: -11.53111607* -11.45094941* -11.40473990* -11.38212422* -11.37937715* -11.37089411* -11.37085475* -11.37081186* -11.36060668* -11.35301130* R: 1.7e-11* 1.0e-11* 2.9e-08* 1.9e-09* 6.2e-09* 5.8e-08* 6.1e-08* 4.4e-08* 9.9e-09* 4.7e-06* LinDep: 4.7e-13* + Diagonalization time: 8.608944 seconds + Compute : 0.136990 seconds (49.23 k allocations: 166.275 MiB) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094941 2.00000002 + 3 -11.40473990 1.99999946 + 4 -11.38212422 2.00000007 + 5 -11.37937715 0.00002197 + 6 -11.37089411 0.12250514 + 7 -11.37085475 2.00028723 + 8 -11.37081186 5.87777220 + 9 -11.36060668 2.00000010 + 10 -11.35301130 2.00000008 + ==================================================================| + E(Reference): -11.53111505 -11.45094809 -11.40412972 -11.38212157 -11.37937350 -11.37089069 -11.37085072 -11.37080862 -11.36060400 -11.35272602 + E(PT2): -11.53111599 -11.45094930 -11.40455319 -11.38212396 -11.37937752 -11.37089417 -11.37085514 -11.37081192 -11.36060645 -11.35310188 + E(BST): -11.53111607 -11.45094941 -11.40473990 -11.38212422 -11.37937715 -11.37089411 -11.37085475 -11.37081186 -11.36060668 -11.35301130 + + + + + =================================================================== + BST Iteration: 28 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6376 → 1198 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.235608 seconds (242.16 k allocations: 133.126 MiB) + Compute : 0.011781 seconds (43.72 k allocations: 13.557 MiB) + Root Energy S2 + 1 -11.53111507 0.00000091 + 2 -11.45094810 2.00000017 + 3 -11.40473768 1.99999966 + 4 -11.38212166 2.00000017 + 5 -11.37937415 0.00002533 + 6 -11.37089121 0.12251220 + 7 -11.37085170 2.00028803 + 8 -11.37080907 5.87776666 + 9 -11.36060404 2.00000022 + 10 -11.35300804 2.00000033 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.022301 seconds (662.72 k allocations: 1.388 GiB, 28.35% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13493 → 13381 + Iter: 2 13381 → 13358 + Iter: 3 13358 → 13358 + Compute Compressed FOIS: 2.052714 seconds 1.51e+00 Gb + Total time spent building FOIS: 2.052714 seconds + + Compute PT1 wavefunction. Reference space dim: 1198 + + |...................................BST-PT2............................................ + Length of input FOIS: 13358 + Compute : 0.681854 seconds 6.52e-01 Gb + Compute : 0.004346 seconds 1.45e-02 Gb + State 1: E(PT2) corr: -0.00000093 + State 2: E(PT2) corr: -0.00000121 + State 3: E(PT2) corr: -0.00043387 + State 4: E(PT2) corr: -0.00000235 + State 5: E(PT2) corr: -0.00000402 + State 6: E(PT2) corr: -0.00000326 + State 7: E(PT2) corr: -0.00000402 + State 8: E(PT2) corr: -0.00000311 + State 9: E(PT2) corr: -0.00000246 + State 10: E(PT2) corr: -0.00039765 + Root E(0) E(2) + 1 -11.53111507 -11.53111600 + 2 -11.45094810 -11.45094930 + 3 -11.40473768 -11.40517155 + 4 -11.38212166 -11.38212401 + 5 -11.37937415 -11.37937817 + 6 -11.37089121 -11.37089446 + 7 -11.37085170 -11.37085572 + 8 -11.37080907 -11.37081217 + 9 -11.36060404 -11.36060650 + 10 -11.35300804 -11.35340569 + ......................................................................................| + Total time spent building PT1: 0.988080 seconds + FOIS compressed from: 13358 → 13241 (thresh_foi = 1.0e-05) + + Variational space increased from: 1198 → 6375 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019345 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6375 + Cache Hamiltonian: 0.744886 seconds (106.23 k allocations: 1.083 GiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094941* -11.40509179 -11.38212424 -11.37937780 -11.37089445 -11.37085541 -11.37081216 -11.36060672* -11.35324265 R: 7.7e-06* 7.5e-06* 1.1e-03 1.2e-05 1.8e-05 3.1e-05 4.1e-05 2.9e-05 9.3e-06* 2.9e-04 LinDep: 2.0e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094941* -11.40510170 -11.38212424* -11.37937780 -11.37089445 -11.37085541 -11.37081217* -11.36060672* -11.35324351 R: 1.1e-06* 1.9e-06* 2.7e-04 3.2e-06* 2.2e-05 1.0e-05 1.4e-05 9.5e-06* 2.8e-06* 2.4e-04 LinDep: 3.1e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094941* -11.40510208 -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324399 R: 2.3e-07* 7.5e-07* 2.0e-04 1.4e-06* 7.5e-06* 4.3e-06* 6.5e-06* 4.4e-06* 1.6e-06* 3.0e-04 LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094941* -11.40510220 -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324447 R: 5.5e-08* 2.4e-07* 6.8e-05 6.6e-07* 2.8e-06* 2.6e-06* 3.7e-06* 2.6e-06* 1.2e-06* 1.9e-04 LinDep: 5.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094941* -11.40510221 -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324460 R: 1.8e-08* 8.5e-08* 2.0e-05 2.8e-07* 1.6e-06* 1.3e-06* 1.9e-06* 1.3e-06* 1.2e-06* 1.3e-04 LinDep: 9.5e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324472 R: 6.4e-09* 3.8e-08* 9.3e-06* 1.3e-07* 1.1e-06* 7.1e-07* 9.8e-07* 7.0e-07* 1.2e-06* 1.5e-04 LinDep: 7.3e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324485 R: 2.2e-09* 1.6e-08* 5.8e-06* 7.9e-08* 6.2e-07* 3.1e-07* 4.1e-07* 2.9e-07* 7.7e-07* 1.3e-04 LinDep: 1.0e-14* + Iter: 8 SS: 80 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324496 R: 7.1e-10* 5.6e-09* 3.7e-06* 6.7e-08* 4.2e-07* 1.8e-07* 2.3e-07* 1.6e-07* 6.1e-07* 1.4e-04 LinDep: 1.2e-14* + Iter: 9 SS: 90 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324515 R: 2.3e-10* 2.2e-09* 2.1e-06* 4.3e-08* 3.3e-07* 1.2e-07* 1.6e-07* 1.2e-07* 4.6e-07* 1.6e-04 LinDep: 8.2e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324535 R: 8.0e-11* 9.1e-10* 1.1e-06* 2.5e-08* 2.5e-07* 7.4e-08* 9.9e-08* 7.9e-08* 3.0e-07* 1.6e-04 LinDep: 7.1e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324549 R: 3.1e-11* 3.8e-10* 5.5e-07* 1.3e-08* 1.6e-07* 4.2e-08* 5.2e-08* 4.5e-08* 1.8e-07* 1.3e-04 LinDep: 7.3e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324557 R: 1.6e-11* 1.6e-10* 2.3e-07* 5.7e-09* 8.6e-08* 2.7e-08* 2.9e-08* 2.6e-08* 1.1e-07* 8.6e-05 LinDep: 1.7e-14* + Iter: 13 SS: 120 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324559 R: 1.4e-11* 7.0e-11* 1.0e-07* 2.7e-09* 3.4e-08* 2.6e-08* 2.6e-08* 2.0e-08* 4.9e-08* 4.1e-05 LinDep: 2.2e-14* + Iter: 14 SS: 120 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324560 R: 1.5e-11* 2.7e-11* 4.3e-08* 1.2e-09* 1.5e-08* 3.0e-08* 3.0e-08* 1.7e-08* 2.5e-08* 1.9e-05 LinDep: 1.2e-12* + Iter: 15 SS: 120 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324560 R: 1.6e-11* 1.2e-11* 1.7e-08* 5.5e-10* 7.5e-09* 2.9e-08* 3.0e-08* 1.5e-08* 1.6e-08* 1.2e-05 LinDep: 4.0e-13* + Iter: 16 SS: 120 E: -11.53111607* -11.45094941* -11.40510221* -11.38212424* -11.37937780* -11.37089445* -11.37085541* -11.37081217* -11.36060672* -11.35324560* R: 1.7e-11* 8.9e-12* 7.6e-09* 2.8e-10* 3.7e-09* 3.1e-08* 3.2e-08* 1.6e-08* 9.1e-09* 6.4e-06* LinDep: 5.0e-13* + Diagonalization time: 7.440831 seconds + Compute : 0.150211 seconds (49.20 k allocations: 166.210 MiB) + Root Energy S2 + 1 -11.53111607 0.00000005 + 2 -11.45094941 2.00000002 + 3 -11.40510221 1.99999946 + 4 -11.38212424 2.00000007 + 5 -11.37937780 0.00002234 + 6 -11.37089445 0.11565820 + 7 -11.37085541 2.00027451 + 8 -11.37081217 5.88462120 + 9 -11.36060672 2.00000009 + 10 -11.35324560 2.00000006 + ==================================================================| + E(Reference): -11.53111507 -11.45094810 -11.40473768 -11.38212166 -11.37937415 -11.37089121 -11.37085170 -11.37080907 -11.36060404 -11.35300804 + E(PT2): -11.53111600 -11.45094930 -11.40517155 -11.38212401 -11.37937817 -11.37089446 -11.37085572 -11.37081217 -11.36060650 -11.35340569 + E(BST): -11.53111607 -11.45094941 -11.40510221 -11.38212424 -11.37937780 -11.37089445 -11.37085541 -11.37081217 -11.36060672 -11.35324560 + + + + + =================================================================== + BST Iteration: 29 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6375 → 1172 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.251170 seconds (242.75 k allocations: 130.750 MiB) + Compute : 0.011954 seconds (43.65 k allocations: 13.356 MiB) + Root Energy S2 + 1 -11.53111502 0.00000098 + 2 -11.45094806 2.00000017 + 3 -11.40509993 1.99999967 + 4 -11.38212158 2.00000017 + 5 -11.37937467 0.00002618 + 6 -11.37089149 0.11566526 + 7 -11.37085228 2.00027528 + 8 -11.37080931 5.88461571 + 9 -11.36060396 2.00000021 + 10 -11.35324225 2.00000030 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.048895 seconds (662.80 k allocations: 1.373 GiB, 28.95% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13446 → 13381 + Iter: 2 13381 → 13358 + Iter: 3 13358 → 13358 + Compute Compressed FOIS: 2.073983 seconds 1.50e+00 Gb + Total time spent building FOIS: 2.073983 seconds + + Compute PT1 wavefunction. Reference space dim: 1172 + + |...................................BST-PT2............................................ + Length of input FOIS: 13358 + Compute : 0.679384 seconds 6.80e-01 Gb + Compute : 0.004312 seconds 1.45e-02 Gb + State 1: E(PT2) corr: -0.00000097 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00042337 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000414 + State 6: E(PT2) corr: -0.00000324 + State 7: E(PT2) corr: -0.00000396 + State 8: E(PT2) corr: -0.00000309 + State 9: E(PT2) corr: -0.00000255 + State 10: E(PT2) corr: -0.00035947 + Root E(0) E(2) + 1 -11.53111502 -11.53111599 + 2 -11.45094806 -11.45094930 + 3 -11.40509993 -11.40552330 + 4 -11.38212158 -11.38212401 + 5 -11.37937467 -11.37937881 + 6 -11.37089149 -11.37089474 + 7 -11.37085228 -11.37085624 + 8 -11.37080931 -11.37081240 + 9 -11.36060396 -11.36060652 + 10 -11.35324225 -11.35360173 + ......................................................................................| + Total time spent building PT1: 0.941008 seconds + FOIS compressed from: 13358 → 13241 (thresh_foi = 1.0e-05) + + Variational space increased from: 1172 → 6376 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.020133 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6376 + Cache Hamiltonian: 0.929350 seconds (106.53 k allocations: 1.084 GiB, 15.68% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094941 -11.40547707 -11.38212426 -11.37937846 -11.37089475 -11.37085598 -11.37081243 -11.36060676 -11.35346713 R: 4.0e-06* 1.8e-05 4.4e-03 4.8e-05 1.7e-05 1.6e-05 3.6e-05 1.5e-05 2.8e-05 2.3e-03 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094942* -11.40560344 -11.38212428 -11.37937846 -11.37089475* -11.37085599 -11.37081243* -11.36060676* -11.35351973 R: 6.4e-07* 2.9e-06* 8.5e-04 1.1e-05 2.1e-05 5.6e-06* 1.0e-05 5.2e-06* 7.3e-06* 6.8e-04 LinDep: 2.2e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094942* -11.40560812 -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352448 R: 1.3e-07* 8.4e-07* 3.7e-04 5.2e-06* 5.6e-06* 2.5e-06* 5.5e-06* 2.4e-06* 4.3e-06* 5.6e-04 LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094942* -11.40560853 -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352629 R: 3.4e-08* 2.3e-07* 9.7e-05 1.5e-06* 2.5e-06* 1.7e-06* 2.9e-06* 1.6e-06* 1.9e-06* 3.3e-04 LinDep: 4.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094942* -11.40560857 -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352677 R: 1.1e-08* 8.8e-08* 3.2e-05 5.6e-07* 1.7e-06* 9.7e-07* 1.4e-06* 8.7e-07* 1.4e-06* 1.8e-04 LinDep: 1.1e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094942* -11.40560857 -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352699 R: 3.5e-09* 3.0e-08* 1.1e-05 2.4e-07* 9.7e-07* 5.5e-07* 7.5e-07* 4.7e-07* 1.0e-06* 1.6e-04 LinDep: 3.1e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094942* -11.40560857* -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352712 R: 1.2e-09* 1.1e-08* 4.7e-06* 1.3e-07* 5.4e-07* 2.6e-07* 3.4e-07* 2.1e-07* 5.5e-07* 1.1e-04 LinDep: 1.0e-14* + Iter: 8 SS: 80 E: -11.53111607* -11.45094942* -11.40560857* -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352720 R: 4.2e-10* 4.7e-09* 2.7e-06* 9.0e-08* 4.3e-07* 1.6e-07* 2.0e-07* 1.2e-07* 4.2e-07* 9.9e-05 LinDep: 7.3e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094942* -11.40560857* -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352729 R: 1.4e-10* 1.9e-09* 1.4e-06* 5.5e-08* 3.1e-07* 1.1e-07* 1.4e-07* 8.0e-08* 3.9e-07* 1.2e-04 LinDep: 8.2e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094942* -11.40560857* -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352744 R: 5.0e-11* 6.9e-10* 6.1e-07* 2.8e-08* 2.2e-07* 7.4e-08* 8.9e-08* 5.3e-08* 3.0e-07* 1.4e-04 LinDep: 8.9e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094942* -11.40560857* -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352756 R: 2.1e-11* 2.7e-10* 2.9e-07* 1.4e-08* 1.4e-07* 5.2e-08* 5.7e-08* 3.7e-08* 1.7e-07* 1.0e-04 LinDep: 8.2e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094942* -11.40560857* -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352761 R: 1.4e-11* 9.5e-11* 1.2e-07* 6.6e-09* 7.2e-08* 4.3e-08* 5.0e-08* 3.4e-08* 8.7e-08* 5.9e-05 LinDep: 1.3e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094942* -11.40560857* -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352763 R: 1.4e-11* 3.6e-11* 5.0e-08* 2.9e-09* 2.7e-08* 4.4e-08* 5.5e-08* 3.6e-08* 4.3e-08* 3.0e-05 LinDep: 3.1e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094942* -11.40560857* -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352763 R: 1.5e-11* 1.6e-11* 2.0e-08* 1.2e-09* 1.3e-08* 4.7e-08* 5.8e-08* 3.8e-08* 1.9e-08* 1.3e-05 LinDep: 5.6e-13* + Iter: 15 SS: 120 E: -11.53111607* -11.45094942* -11.40560857* -11.38212428* -11.37937846* -11.37089475* -11.37085599* -11.37081243* -11.36060676* -11.35352763* R: 1.6e-11* 8.9e-12* 9.2e-09* 6.0e-10* 6.0e-09* 4.5e-08* 5.8e-08* 3.9e-08* 9.2e-09* 6.2e-06* LinDep: 3.2e-13* + Diagonalization time: 7.782551 seconds + Compute : 0.188038 seconds (49.20 k allocations: 166.273 MiB, 38.27% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094942 2.00000002 + 3 -11.40560857 1.99999940 + 4 -11.38212428 2.00000007 + 5 -11.37937846 0.00002268 + 6 -11.37089475 0.10985870 + 7 -11.37085599 2.00027637 + 8 -11.37081243 5.89040487 + 9 -11.36060676 2.00000009 + 10 -11.35352763 2.00000002 + ==================================================================| + E(Reference): -11.53111502 -11.45094806 -11.40509993 -11.38212158 -11.37937467 -11.37089149 -11.37085228 -11.37080931 -11.36060396 -11.35324225 + E(PT2): -11.53111599 -11.45094930 -11.40552330 -11.38212401 -11.37937881 -11.37089474 -11.37085624 -11.37081240 -11.36060652 -11.35360173 + E(BST): -11.53111607 -11.45094942 -11.40560857 -11.38212428 -11.37937846 -11.37089475 -11.37085599 -11.37081243 -11.36060676 -11.35352763 + + + + + =================================================================== + BST Iteration: 30 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6376 → 1172 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.251845 seconds (239.44 k allocations: 80.184 MiB, 1.65% gc time) + Compute : 0.010870 seconds (43.51 k allocations: 13.349 MiB) + Root Energy S2 + 1 -11.53111503 0.00000093 + 2 -11.45094808 2.00000017 + 3 -11.40560631 1.99999961 + 4 -11.38212162 2.00000016 + 5 -11.37937535 0.00002653 + 6 -11.37089178 0.10986584 + 7 -11.37085284 2.00027716 + 8 -11.37080959 5.89039938 + 9 -11.36060404 2.00000021 + 10 -11.35352435 2.00000026 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.463006 seconds (662.52 k allocations: 1.373 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13470 → 13358 + Iter: 2 13358 → 13358 + Compute Compressed FOIS: 1.486482 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.486482 seconds + + Compute PT1 wavefunction. Reference space dim: 1172 + + |...................................BST-PT2............................................ + Length of input FOIS: 13358 + Compute : 0.756674 seconds 6.80e-01 Gb + Compute : 0.004331 seconds 1.45e-02 Gb + State 1: E(PT2) corr: -0.00000097 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00045067 + State 4: E(PT2) corr: -0.00000244 + State 5: E(PT2) corr: -0.00000413 + State 6: E(PT2) corr: -0.00000323 + State 7: E(PT2) corr: -0.00000392 + State 8: E(PT2) corr: -0.00000305 + State 9: E(PT2) corr: -0.00000254 + State 10: E(PT2) corr: -0.00042945 + Root E(0) E(2) + 1 -11.53111503 -11.53111599 + 2 -11.45094808 -11.45094930 + 3 -11.40560631 -11.40605698 + 4 -11.38212162 -11.38212405 + 5 -11.37937535 -11.37937948 + 6 -11.37089178 -11.37089500 + 7 -11.37085284 -11.37085676 + 8 -11.37080959 -11.37081264 + 9 -11.36060404 -11.36060658 + 10 -11.35352435 -11.35395380 + ......................................................................................| + Total time spent building PT1: 1.042848 seconds + FOIS compressed from: 13358 → 13229 (thresh_foi = 1.0e-05) + + Variational space increased from: 1172 → 6309 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017792 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6309 + Cache Hamiltonian: 1.060821 seconds (106.44 k allocations: 1.066 GiB, 14.73% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094942* -11.40601728 -11.38212430* -11.37937912 -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379283 R: 4.3e-06* 5.4e-06* 8.9e-04 9.9e-06* 1.7e-05 8.5e-06* 9.9e-06* 8.4e-06* 7.6e-06* 3.5e-04 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094942* -11.40602419 -11.38212430* -11.37937912 -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379402 R: 6.2e-07* 1.2e-06* 2.9e-04 4.2e-06* 2.1e-05 3.9e-06* 5.8e-06* 3.4e-06* 2.8e-06* 2.9e-04 LinDep: 2.9e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094942* -11.40602461 -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379470 R: 1.3e-07* 4.8e-07* 1.9e-04 1.5e-06* 5.4e-06* 1.4e-06* 3.1e-06* 1.2e-06* 1.9e-06* 3.4e-04 LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094942* -11.40602470 -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379524 R: 3.3e-08* 1.6e-07* 6.1e-05 6.4e-07* 2.6e-06* 8.2e-07* 1.5e-06* 6.7e-07* 1.3e-06* 1.9e-04 LinDep: 2.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094942* -11.40602471 -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379536 R: 1.0e-08* 5.2e-08* 1.8e-05 2.8e-07* 1.8e-06* 5.5e-07* 7.8e-07* 4.0e-07* 1.1e-06* 1.1e-04 LinDep: 6.4e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379544 R: 3.4e-09* 2.0e-08* 8.5e-06* 1.4e-07* 9.1e-07* 3.2e-07* 4.2e-07* 2.1e-07* 1.0e-06* 1.1e-04 LinDep: 7.3e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379551 R: 1.1e-09* 9.1e-09* 5.5e-06* 7.9e-08* 5.3e-07* 1.9e-07* 2.4e-07* 1.1e-07* 6.8e-07* 9.6e-05 LinDep: 8.2e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379560 R: 4.1e-10* 4.0e-09* 3.5e-06* 5.8e-08* 4.3e-07* 1.0e-07* 1.6e-07* 5.2e-08* 5.9e-07* 1.2e-04 LinDep: 7.1e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379572 R: 1.4e-10* 1.7e-09* 2.1e-06* 3.6e-08* 3.4e-07* 7.3e-08* 9.1e-08* 3.6e-08* 3.6e-07* 1.1e-04 LinDep: 1.2e-14* + Iter: 10 SS: 100 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379580 R: 5.0e-11* 7.4e-10* 1.0e-06* 2.0e-08* 2.0e-07* 5.6e-08* 6.3e-08* 3.4e-08* 2.4e-07* 1.0e-04 LinDep: 1.1e-14* + Iter: 11 SS: 110 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379586 R: 2.0e-11* 3.1e-10* 4.9e-07* 1.1e-08* 1.2e-07* 4.4e-08* 5.1e-08* 3.2e-08* 1.5e-07* 8.0e-05 LinDep: 1.6e-14* + Iter: 12 SS: 120 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379589 R: 1.4e-11* 1.3e-10* 2.4e-07* 5.6e-09* 5.9e-08* 4.1e-08* 4.9e-08* 3.1e-08* 8.6e-08* 5.0e-05 LinDep: 1.4e-14* + Iter: 13 SS: 120 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379590 R: 1.4e-11* 4.8e-11* 1.0e-07* 2.6e-09* 2.7e-08* 4.3e-08* 5.2e-08* 3.2e-08* 4.3e-08* 2.6e-05 LinDep: 1.6e-14* + Iter: 14 SS: 120 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379590 R: 1.5e-11* 1.8e-11* 4.2e-08* 1.2e-09* 1.2e-08* 4.5e-08* 5.6e-08* 3.5e-08* 2.1e-08* 1.3e-05 LinDep: 4.4e-12* + Iter: 15 SS: 120 E: -11.53111607* -11.45094942* -11.40602471* -11.38212430* -11.37937912* -11.37089502* -11.37085652* -11.37081266* -11.36060681* -11.35379590* R: 1.6e-11* 8.8e-12* 1.6e-08* 5.1e-10* 5.4e-09* 4.8e-08* 5.9e-08* 3.5e-08* 1.2e-08* 7.0e-06* LinDep: 3.3e-12* + Diagonalization time: 7.319826 seconds + Compute : 0.106565 seconds (48.55 k allocations: 161.662 MiB, 13.47% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094942 2.00000002 + 3 -11.40602471 1.99999940 + 4 -11.38212430 2.00000006 + 5 -11.37937912 0.00002315 + 6 -11.37089502 0.10519450 + 7 -11.37085652 2.00025709 + 8 -11.37081266 5.89507628 + 9 -11.36060681 2.00000009 + 10 -11.35379590 2.00000002 + ==================================================================| + E(Reference): -11.53111503 -11.45094808 -11.40560631 -11.38212162 -11.37937535 -11.37089178 -11.37085284 -11.37080959 -11.36060404 -11.35352435 + E(PT2): -11.53111599 -11.45094930 -11.40605698 -11.38212405 -11.37937948 -11.37089500 -11.37085676 -11.37081264 -11.36060658 -11.35395380 + E(BST): -11.53111607 -11.45094942 -11.40602471 -11.38212430 -11.37937912 -11.37089502 -11.37085652 -11.37081266 -11.36060681 -11.35379590 + + + + + =================================================================== + BST Iteration: 31 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6309 → 1172 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.465589 seconds (242.84 k allocations: 130.706 MiB, 48.82% gc time) + Compute : 0.010531 seconds (42.56 k allocations: 11.120 MiB) + Root Energy S2 + 1 -11.53111503 0.00000093 + 2 -11.45094808 2.00000017 + 3 -11.40602247 1.99999961 + 4 -11.38212165 2.00000016 + 5 -11.37937602 0.00002700 + 6 -11.37089206 0.10520165 + 7 -11.37085338 2.00025788 + 8 -11.37080983 5.89507078 + 9 -11.36060409 2.00000021 + 10 -11.35379267 2.00000026 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.287529 seconds (662.21 k allocations: 1.373 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13446 → 13358 + Iter: 2 13358 → 13316 + Iter: 3 13316 → 13316 + Compute Compressed FOIS: 1.311911 seconds 1.50e+00 Gb + Total time spent building FOIS: 1.311911 seconds + + Compute PT1 wavefunction. Reference space dim: 1172 + + |...................................BST-PT2............................................ + Length of input FOIS: 13316 + Compute : 0.666214 seconds 6.85e-01 Gb + Compute : 0.004458 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000096 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00043242 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000413 + State 6: E(PT2) corr: -0.00000321 + State 7: E(PT2) corr: -0.00000388 + State 8: E(PT2) corr: -0.00000302 + State 9: E(PT2) corr: -0.00000253 + State 10: E(PT2) corr: -0.00036340 + Root E(0) E(2) + 1 -11.53111503 -11.53111599 + 2 -11.45094808 -11.45094931 + 3 -11.40602247 -11.40645489 + 4 -11.38212165 -11.38212407 + 5 -11.37937602 -11.37938015 + 6 -11.37089206 -11.37089527 + 7 -11.37085338 -11.37085726 + 8 -11.37080983 -11.37081286 + 9 -11.36060409 -11.36060662 + 10 -11.35379267 -11.35415607 + ......................................................................................| + Total time spent building PT1: 0.938676 seconds + FOIS compressed from: 13316 → 13187 (thresh_foi = 1.0e-05) + + Variational space increased from: 1172 → 6309 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018391 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6309 + Cache Hamiltonian: 0.861132 seconds (106.73 k allocations: 1.066 GiB, 18.88% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094942* -11.40638096 -11.38212432* -11.37937978 -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35399927 R: 2.4e-06* 5.1e-06* 6.3e-04 7.5e-06* 1.6e-05 6.6e-06* 7.7e-06* 6.6e-06* 6.0e-06* 3.8e-04 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094942* -11.40638398 -11.38212432* -11.37937978 -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400103 R: 4.6e-07* 9.7e-07* 1.8e-04 2.0e-06* 1.9e-05 3.4e-06* 4.7e-06* 3.2e-06* 1.6e-06* 1.9e-04 LinDep: 2.2e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094942* -11.40638408 -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400117 R: 1.1e-07* 4.8e-07* 8.9e-05 1.4e-06* 4.5e-06* 1.1e-06* 1.9e-06* 1.1e-06* 9.8e-07* 1.3e-04 LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094942* -11.40638411 -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400126 R: 3.5e-08* 2.1e-07* 5.5e-05 9.3e-07* 2.3e-06* 7.8e-07* 1.3e-06* 6.6e-07* 9.6e-07* 1.1e-04 LinDep: 5.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094942* -11.40638412 -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400133 R: 1.1e-08* 6.2e-08* 3.1e-05 6.1e-07* 1.6e-06* 5.1e-07* 9.4e-07* 4.1e-07* 9.2e-07* 1.1e-04 LinDep: 5.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094942* -11.40638412 -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400142 R: 4.0e-09* 2.0e-08* 1.4e-05 3.4e-07* 9.1e-07* 2.9e-07* 5.5e-07* 2.0e-07* 7.1e-07* 1.1e-04 LinDep: 3.3e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094942* -11.40638412* -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400146 R: 1.4e-09* 8.1e-09* 5.5e-06* 1.5e-07* 5.2e-07* 1.6e-07* 2.5e-07* 9.0e-08* 4.5e-07* 6.7e-05 LinDep: 1.3e-14* + Iter: 8 SS: 80 E: -11.53111607* -11.45094942* -11.40638412* -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400150 R: 4.7e-10* 3.6e-09* 2.5e-06* 6.9e-08* 3.9e-07* 9.2e-08* 1.2e-07* 4.6e-08* 4.1e-07* 6.8e-05 LinDep: 1.1e-14* + Iter: 9 SS: 90 E: -11.53111607* -11.45094942* -11.40638412* -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400153 R: 1.5e-10* 1.3e-09* 1.2e-06* 3.7e-08* 3.2e-07* 6.7e-08* 6.2e-08* 3.2e-08* 2.8e-07* 6.1e-05 LinDep: 9.3e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094942* -11.40638412* -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400156 R: 5.1e-11* 5.1e-10* 6.4e-07* 2.2e-08* 2.1e-07* 4.5e-08* 4.1e-08* 2.3e-08* 2.7e-07* 7.7e-05 LinDep: 1.2e-14* + Iter: 11 SS: 110 E: -11.53111607* -11.45094942* -11.40638412* -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400160 R: 2.1e-11* 2.3e-10* 2.9e-07* 1.1e-08* 1.3e-07* 2.9e-08* 2.4e-08* 1.9e-08* 1.8e-07* 6.7e-05 LinDep: 1.4e-14* + Iter: 12 SS: 120 E: -11.53111607* -11.45094942* -11.40638412* -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400162 R: 1.4e-11* 1.0e-10* 1.3e-07* 5.2e-09* 6.1e-08* 1.9e-08* 1.6e-08* 1.6e-08* 1.1e-07* 4.5e-05 LinDep: 1.5e-14* + Iter: 13 SS: 120 E: -11.53111607* -11.45094942* -11.40638412* -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400163 R: 1.4e-11* 3.8e-11* 6.1e-08* 2.8e-09* 2.7e-08* 2.1e-08* 1.8e-08* 1.4e-08* 5.3e-08* 2.2e-05 LinDep: 2.1e-14* + Iter: 14 SS: 120 E: -11.53111607* -11.45094942* -11.40638412* -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400163 R: 1.5e-11* 1.6e-11* 3.0e-08* 1.5e-09* 1.2e-08* 3.1e-08* 2.7e-08* 1.7e-08* 3.0e-08* 1.2e-05 LinDep: 6.5e-13* + Iter: 15 SS: 120 E: -11.53111607* -11.45094942* -11.40638412* -11.38212432* -11.37937978* -11.37089529* -11.37085703* -11.37081289* -11.36060685* -11.35400163* R: 1.6e-11* 8.8e-12* 1.3e-08* 7.2e-10* 5.5e-09* 4.1e-08* 3.7e-08* 1.8e-08* 1.6e-08* 6.2e-06* LinDep: 2.8e-12* + Diagonalization time: 7.408383 seconds + Compute : 0.129285 seconds (49.29 k allocations: 163.136 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094942 2.00000002 + 3 -11.40638412 1.99999941 + 4 -11.38212432 2.00000006 + 5 -11.37937978 0.00002348 + 6 -11.37089529 0.10010296 + 7 -11.37085703 2.00025635 + 8 -11.37081289 5.90015676 + 9 -11.36060685 2.00000009 + 10 -11.35400163 2.00000001 + ==================================================================| + E(Reference): -11.53111503 -11.45094808 -11.40602247 -11.38212165 -11.37937602 -11.37089206 -11.37085338 -11.37080983 -11.36060409 -11.35379267 + E(PT2): -11.53111599 -11.45094931 -11.40645489 -11.38212407 -11.37938015 -11.37089527 -11.37085726 -11.37081286 -11.36060662 -11.35415607 + E(BST): -11.53111607 -11.45094942 -11.40638412 -11.38212432 -11.37937978 -11.37089529 -11.37085703 -11.37081289 -11.36060685 -11.35400163 + + + + + =================================================================== + BST Iteration: 32 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6309 → 1172 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.302042 seconds (242.68 k allocations: 130.744 MiB) + Compute : 0.011060 seconds (43.35 k allocations: 12.773 MiB) + Root Energy S2 + 1 -11.53111503 0.00000093 + 2 -11.45094809 2.00000017 + 3 -11.40638189 1.99999962 + 4 -11.38212167 2.00000016 + 5 -11.37937669 0.00002734 + 6 -11.37089233 0.10011023 + 7 -11.37085389 2.00025715 + 8 -11.37081007 5.90015119 + 9 -11.36060414 2.00000020 + 10 -11.35399845 2.00000025 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.342990 seconds (662.08 k allocations: 1.373 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13470 → 13358 + Iter: 2 13358 → 13358 + Compute Compressed FOIS: 1.359918 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.359918 seconds + + Compute PT1 wavefunction. Reference space dim: 1172 + + |...................................BST-PT2............................................ + Length of input FOIS: 13358 + Compute : 1.205737 seconds 6.80e-01 Gb + Compute : 0.004311 seconds 1.45e-02 Gb + State 1: E(PT2) corr: -0.00000096 + State 2: E(PT2) corr: -0.00000122 + State 3: E(PT2) corr: -0.00045893 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000413 + State 6: E(PT2) corr: -0.00000321 + State 7: E(PT2) corr: -0.00000387 + State 8: E(PT2) corr: -0.00000302 + State 9: E(PT2) corr: -0.00000253 + State 10: E(PT2) corr: -0.00043949 + Root E(0) E(2) + 1 -11.53111503 -11.53111599 + 2 -11.45094809 -11.45094931 + 3 -11.40638189 -11.40684082 + 4 -11.38212167 -11.38212408 + 5 -11.37937669 -11.37938082 + 6 -11.37089233 -11.37089554 + 7 -11.37085389 -11.37085776 + 8 -11.37081007 -11.37081309 + 9 -11.36060414 -11.36060667 + 10 -11.35399845 -11.35443794 + ......................................................................................| + Total time spent building PT1: 1.488262 seconds + FOIS compressed from: 13358 → 13229 (thresh_foi = 1.0e-05) + + Variational space increased from: 1172 → 6309 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017892 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6309 + Cache Hamiltonian: 0.690681 seconds (107.03 k allocations: 1.066 GiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094942* -11.40676546 -11.38212432 -11.37938045 -11.37089557* -11.37085754 -11.37081313* -11.36060688 -11.35423420 R: 1.6e-06* 4.7e-06* 3.6e-03 2.1e-05 2.1e-05 6.5e-06* 1.8e-05 5.7e-06* 3.0e-05 1.9e-03 LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094942* -11.40687144 -11.38212432* -11.37938045 -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428714 R: 4.3e-07* 7.8e-07* 3.6e-04 2.8e-06* 1.1e-05 2.4e-06* 3.6e-06* 2.0e-06* 5.5e-06* 3.6e-04 LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094942* -11.40687183 -11.38212432* -11.37938045 -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428762 R: 1.4e-07* 3.8e-07* 1.2e-04 1.3e-06* 1.0e-05 1.4e-06* 2.0e-06* 1.1e-06* 2.8e-06* 1.6e-04 LinDep: 2.7e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094942* -11.40687188 -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428774 R: 4.4e-08* 1.8e-07* 6.0e-05 6.6e-07* 3.9e-06* 9.4e-07* 1.4e-06* 7.0e-07* 2.3e-06* 1.3e-04 LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094942* -11.40687189 -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428787 R: 1.0e-08* 5.5e-08* 3.1e-05 3.6e-07* 1.4e-06* 5.0e-07* 7.7e-07* 3.5e-07* 1.6e-06* 1.5e-04 LinDep: 2.3e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094942* -11.40687189 -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428800 R: 2.9e-09* 2.0e-08* 1.2e-05 1.6e-07* 7.9e-07* 3.0e-07* 4.0e-07* 1.9e-07* 1.0e-06* 1.2e-04 LinDep: 8.9e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094942* -11.40687190* -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428806 R: 9.0e-10* 7.9e-09* 4.3e-06* 7.9e-08* 5.7e-07* 1.8e-07* 2.0e-07* 9.6e-08* 5.8e-07* 8.4e-05 LinDep: 1.6e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094942* -11.40687190* -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428810 R: 3.2e-10* 3.1e-09* 2.1e-06* 4.4e-08* 3.9e-07* 1.2e-07* 1.2e-07* 6.4e-08* 4.6e-07* 8.6e-05 LinDep: 5.6e-16* + Iter: 9 SS: 90 E: -11.53111607* -11.45094942* -11.40687190* -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428815 R: 1.2e-10* 1.2e-09* 1.1e-06* 2.5e-08* 2.9e-07* 7.4e-08* 7.1e-08* 3.8e-08* 4.2e-07* 9.1e-05 LinDep: 4.3e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094942* -11.40687190* -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428820 R: 3.7e-11* 5.0e-10* 5.3e-07* 1.5e-08* 2.2e-07* 4.5e-08* 4.0e-08* 2.4e-08* 2.9e-07* 9.0e-05 LinDep: 4.2e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094942* -11.40687190* -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428825 R: 1.7e-11* 2.3e-10* 2.6e-07* 8.5e-09* 1.2e-07* 2.6e-08* 2.3e-08* 1.8e-08* 1.6e-07* 7.4e-05 LinDep: 4.8e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094942* -11.40687190* -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428827 R: 1.4e-11* 9.0e-11* 1.1e-07* 4.0e-09* 6.4e-08* 1.6e-08* 1.3e-08* 1.6e-08* 9.0e-08* 4.5e-05 LinDep: 8.3e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094942* -11.40687190* -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428828 R: 1.4e-11* 3.1e-11* 5.4e-08* 2.1e-09* 3.4e-08* 1.5e-08* 1.3e-08* 1.9e-08* 5.0e-08* 2.5e-05 LinDep: 3.3e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094942* -11.40687190* -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428828 R: 1.5e-11* 1.3e-11* 2.5e-08* 1.1e-09* 1.5e-08* 1.6e-08* 1.6e-08* 2.2e-08* 2.8e-08* 1.4e-05 LinDep: 7.1e-14* + Iter: 15 SS: 120 E: -11.53111607* -11.45094942* -11.40687190* -11.38212432* -11.37938045* -11.37089557* -11.37085755* -11.37081313* -11.36060689* -11.35428828* R: 1.7e-11* 8.3e-12* 1.1e-08* 5.2e-10* 6.4e-09* 2.1e-08* 1.9e-08* 2.6e-08* 1.3e-08* 6.7e-06* LinDep: 2.7e-13* + Diagonalization time: 6.417983 seconds + Compute : 0.141334 seconds (49.47 k allocations: 163.096 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094942 2.00000002 + 3 -11.40687190 1.99999943 + 4 -11.38212432 2.00000006 + 5 -11.37938045 0.00002152 + 6 -11.37089557 0.09613421 + 7 -11.37085755 2.00025414 + 8 -11.37081313 5.90411361 + 9 -11.36060689 2.00000008 + 10 -11.35428828 2.00000001 + ==================================================================| + E(Reference): -11.53111503 -11.45094809 -11.40638189 -11.38212167 -11.37937669 -11.37089233 -11.37085389 -11.37081007 -11.36060414 -11.35399845 + E(PT2): -11.53111599 -11.45094931 -11.40684082 -11.38212408 -11.37938082 -11.37089554 -11.37085776 -11.37081309 -11.36060667 -11.35443794 + E(BST): -11.53111607 -11.45094942 -11.40687190 -11.38212432 -11.37938045 -11.37089557 -11.37085755 -11.37081313 -11.36060689 -11.35428828 + + + + + =================================================================== + BST Iteration: 33 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6309 → 1172 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.247340 seconds (242.47 k allocations: 130.743 MiB) + Compute : 0.012746 seconds (43.41 k allocations: 13.345 MiB) + Root Energy S2 + 1 -11.53111504 0.00000093 + 2 -11.45094810 2.00000017 + 3 -11.40686968 1.99999964 + 4 -11.38212169 2.00000015 + 5 -11.37937735 0.00002539 + 6 -11.37089261 0.09614159 + 7 -11.37085441 2.00025495 + 8 -11.37081031 5.90410812 + 9 -11.36060420 2.00000019 + 10 -11.35428515 2.00000024 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000036 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.995736 seconds (662.18 k allocations: 1.373 GiB, 25.27% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13493 → 13358 + Iter: 2 13358 → 13298 + Iter: 3 13298 → 13298 + Compute Compressed FOIS: 2.022264 seconds 1.50e+00 Gb + Total time spent building FOIS: 2.022264 seconds + + Compute PT1 wavefunction. Reference space dim: 1172 + + |...................................BST-PT2............................................ + Length of input FOIS: 13298 + Compute : 0.711285 seconds 6.84e-01 Gb + Compute : 0.004358 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000096 + State 2: E(PT2) corr: -0.00000122 + State 3: E(PT2) corr: -0.00042238 + State 4: E(PT2) corr: -0.00000239 + State 5: E(PT2) corr: -0.00000413 + State 6: E(PT2) corr: -0.00000320 + State 7: E(PT2) corr: -0.00000386 + State 8: E(PT2) corr: -0.00000301 + State 9: E(PT2) corr: -0.00000251 + State 10: E(PT2) corr: -0.00034235 + Root E(0) E(2) + 1 -11.53111504 -11.53111599 + 2 -11.45094810 -11.45094931 + 3 -11.40686968 -11.40729206 + 4 -11.38212169 -11.38212409 + 5 -11.37937735 -11.37938149 + 6 -11.37089261 -11.37089581 + 7 -11.37085441 -11.37085827 + 8 -11.37081031 -11.37081331 + 9 -11.36060420 -11.36060671 + 10 -11.35428515 -11.35462750 + ......................................................................................| + Total time spent building PT1: 0.982421 seconds + FOIS compressed from: 13298 → 13170 (thresh_foi = 1.0e-05) + + Variational space increased from: 1172 → 6281 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018064 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6281 + Cache Hamiltonian: 0.730747 seconds (107.90 k allocations: 1.059 GiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094942* -11.40721061 -11.38212433* -11.37938111 -11.37089584 -11.37085805 -11.37081336 -11.36060693* -11.35447629 R: 3.9e-06* 4.3e-06* 1.0e-03 7.5e-06* 1.7e-05 1.1e-05 1.3e-05 1.0e-05 8.7e-06* 5.3e-04 LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094942* -11.40721775 -11.38212433* -11.37938112 -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447898 R: 5.0e-07* 9.5e-07* 1.7e-04 2.1e-06* 2.1e-05 5.0e-06* 6.4e-06* 4.2e-06* 2.0e-06* 1.2e-04 LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111607* -11.45094942* -11.40721786 -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447908 R: 1.3e-07* 3.3e-07* 1.1e-04 1.8e-06* 6.7e-06* 2.4e-06* 3.4e-06* 2.0e-06* 1.1e-06* 1.3e-04 LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094942* -11.40721791 -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447921 R: 4.1e-08* 1.5e-07* 5.5e-05 1.3e-06* 3.9e-06* 1.7e-06* 2.4e-06* 1.3e-06* 9.0e-07* 1.4e-04 LinDep: 3.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094942* -11.40721792 -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447932 R: 1.2e-08* 6.4e-08* 2.0e-05 6.4e-07* 2.0e-06* 8.9e-07* 1.2e-06* 6.5e-07* 8.8e-07* 1.0e-04 LinDep: 4.2e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094942* -11.40721792* -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447935 R: 3.6e-09* 2.6e-08* 6.7e-06* 2.8e-07* 9.5e-07* 4.5e-07* 6.0e-07* 3.3e-07* 6.6e-07* 5.9e-05 LinDep: 2.0e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094942* -11.40721792* -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447937 R: 1.2e-09* 1.0e-08* 3.6e-06* 1.3e-07* 6.2e-07* 2.3e-07* 2.8e-07* 1.4e-07* 3.8e-07* 4.3e-05 LinDep: 4.2e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094942* -11.40721792* -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447938 R: 4.5e-10* 3.9e-09* 2.0e-06* 6.7e-08* 5.1e-07* 1.6e-07* 1.7e-07* 8.2e-08* 2.8e-07* 4.4e-05 LinDep: 1.8e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094942* -11.40721792* -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447940 R: 1.4e-10* 1.6e-09* 1.3e-06* 4.0e-08* 3.2e-07* 1.1e-07* 1.2e-07* 6.5e-08* 2.1e-07* 4.4e-05 LinDep: 5.3e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094942* -11.40721792* -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447941 R: 5.2e-11* 6.8e-10* 8.2e-07* 2.6e-08* 2.3e-07* 7.8e-08* 8.7e-08* 4.4e-08* 1.8e-07* 4.9e-05 LinDep: 2.0e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094942* -11.40721792* -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447942 R: 2.4e-11* 2.6e-10* 3.4e-07* 1.3e-08* 1.7e-07* 5.8e-08* 5.2e-08* 2.7e-08* 1.1e-07* 3.6e-05 LinDep: 4.9e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094942* -11.40721792* -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447943 R: 1.5e-11* 1.0e-10* 1.4e-07* 5.7e-09* 8.4e-08* 4.4e-08* 4.3e-08* 1.7e-08* 6.0e-08* 2.0e-05 LinDep: 7.3e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094942* -11.40721792* -11.38212433* -11.37938112* -11.37089584* -11.37085805* -11.37081336* -11.36060693* -11.35447943* R: 1.4e-11* 4.1e-11* 5.9e-08* 2.4e-09* 3.9e-08* 4.3e-08* 4.3e-08* 1.3e-08* 2.8e-08* 9.1e-06* LinDep: 8.9e-15* + Diagonalization time: 6.608792 seconds + Compute : 0.220235 seconds (49.19 k allocations: 162.168 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094942 2.00000002 + 3 -11.40721792 1.99999944 + 4 -11.38212433 2.00000005 + 5 -11.37938112 0.00002115 + 6 -11.37089584 0.09137031 + 7 -11.37085805 2.00023967 + 8 -11.37081336 5.90887776 + 9 -11.36060693 2.00000008 + 10 -11.35447943 2.00000000 + ==================================================================| + E(Reference): -11.53111504 -11.45094810 -11.40686968 -11.38212169 -11.37937735 -11.37089261 -11.37085441 -11.37081031 -11.36060420 -11.35428515 + E(PT2): -11.53111599 -11.45094931 -11.40729206 -11.38212409 -11.37938149 -11.37089581 -11.37085827 -11.37081331 -11.36060671 -11.35462750 + E(BST): -11.53111607 -11.45094942 -11.40721792 -11.38212433 -11.37938112 -11.37089584 -11.37085805 -11.37081336 -11.36060693 -11.35447943 + + + + + =================================================================== + BST Iteration: 34 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6281 → 1172 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.336204 seconds (243.32 k allocations: 130.759 MiB) + Compute : 0.012328 seconds (43.61 k allocations: 13.354 MiB) + Root Energy S2 + 1 -11.53111504 0.00000092 + 2 -11.45094811 2.00000017 + 3 -11.40721571 1.99999964 + 4 -11.38212173 2.00000015 + 5 -11.37937802 0.00002504 + 6 -11.37089288 0.09137792 + 7 -11.37085492 2.00024051 + 8 -11.37081054 5.90887229 + 9 -11.36060427 2.00000019 + 10 -11.35447630 2.00000023 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.549726 seconds (662.16 k allocations: 1.373 GiB, 24.32% gc time) + Now collect thread results : 0.000013 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13493 → 13340 + Iter: 2 13340 → 13298 + Iter: 3 13298 → 13298 + Compute Compressed FOIS: 2.602872 seconds 1.50e+00 Gb + Total time spent building FOIS: 2.602872 seconds + + Compute PT1 wavefunction. Reference space dim: 1172 + + |...................................BST-PT2............................................ + Length of input FOIS: 13298 + Compute : 1.089093 seconds 6.84e-01 Gb + Compute : 0.004452 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000095 + State 2: E(PT2) corr: -0.00000121 + State 3: E(PT2) corr: -0.00041016 + State 4: E(PT2) corr: -0.00000237 + State 5: E(PT2) corr: -0.00000414 + State 6: E(PT2) corr: -0.00000318 + State 7: E(PT2) corr: -0.00000381 + State 8: E(PT2) corr: -0.00000297 + State 9: E(PT2) corr: -0.00000249 + State 10: E(PT2) corr: -0.00033071 + Root E(0) E(2) + 1 -11.53111504 -11.53111599 + 2 -11.45094811 -11.45094931 + 3 -11.40721571 -11.40762587 + 4 -11.38212173 -11.38212410 + 5 -11.37937802 -11.37938216 + 6 -11.37089288 -11.37089606 + 7 -11.37085492 -11.37085873 + 8 -11.37081054 -11.37081352 + 9 -11.36060427 -11.36060675 + 10 -11.35447630 -11.35480701 + ......................................................................................| + Total time spent building PT1: 1.936681 seconds + FOIS compressed from: 13298 → 13170 (thresh_foi = 1.0e-05) + + Variational space increased from: 1172 → 6282 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017685 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6282 + Cache Hamiltonian: 1.192117 seconds (106.91 k allocations: 1.060 GiB, 14.24% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094943 -11.40757404 -11.38212435 -11.37938178 -11.37089610* -11.37085854 -11.37081357* -11.36060698 -11.35466638 R: 1.2e-06* 1.7e-05 3.8e-03 4.6e-05 1.6e-05 3.8e-06* 3.1e-05 3.5e-06* 3.6e-05 2.8e-03 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094943* -11.40766831 -11.38212436 -11.37938179 -11.37089610* -11.37085854* -11.37081357* -11.36060699 -11.35474150 R: 1.6e-07* 3.0e-06* 7.9e-04 1.2e-05 1.1e-05 1.9e-06* 9.3e-06* 1.6e-06* 1.1e-05 9.6e-04 LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094943* -11.40767106 -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474777 R: 3.6e-08* 6.5e-07* 2.3e-04 4.3e-06* 3.4e-06* 9.6e-07* 4.1e-06* 7.9e-07* 4.8e-06* 5.3e-04 LinDep: 5.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094943* -11.40767121 -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474876 R: 1.1e-08* 1.3e-07* 7.1e-05 1.4e-06* 2.2e-06* 6.8e-07* 1.6e-06* 4.9e-07* 1.9e-06* 2.1e-04 LinDep: 1.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094943* -11.40767123 -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474906 R: 3.7e-09* 4.0e-08* 3.2e-05 6.7e-07* 1.2e-06* 3.8e-07* 9.3e-07* 2.7e-07* 1.4e-06* 1.6e-04 LinDep: 3.7e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094943* -11.40767123 -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474918 R: 1.3e-09* 1.5e-08* 1.1e-05 2.5e-07* 6.7e-07* 1.9e-07* 4.0e-07* 1.4e-07* 8.1e-07* 9.7e-05 LinDep: 2.2e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094943* -11.40767123* -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474923 R: 4.2e-10* 7.5e-09* 5.3e-06* 1.5e-07* 4.9e-07* 1.0e-07* 2.4e-07* 6.1e-08* 5.7e-07* 7.4e-05 LinDep: 2.2e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094943* -11.40767123* -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474926 R: 1.6e-10* 3.6e-09* 2.5e-06* 8.2e-08* 4.1e-07* 7.8e-08* 1.2e-07* 3.7e-08* 3.5e-07* 4.7e-05 LinDep: 3.1e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094943* -11.40767123* -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474927 R: 5.4e-11* 1.6e-09* 1.4e-06* 5.2e-08* 2.6e-07* 5.8e-08* 7.2e-08* 2.8e-08* 3.1e-07* 4.2e-05 LinDep: 4.3e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094943* -11.40767123* -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474929 R: 2.1e-11* 6.7e-10* 7.5e-07* 3.5e-08* 1.5e-07* 3.4e-08* 5.7e-08* 2.2e-08* 3.1e-07* 5.4e-05 LinDep: 3.6e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094943* -11.40767123* -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474931 R: 1.3e-11* 1.8e-10* 2.4e-07* 1.5e-08* 7.8e-08* 2.2e-08* 3.4e-08* 1.9e-08* 1.9e-07* 4.8e-05 LinDep: 2.2e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094943* -11.40767123* -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474933 R: 1.3e-11* 5.9e-11* 6.7e-08* 4.8e-09* 3.0e-08* 2.1e-08* 2.4e-08* 1.9e-08* 7.5e-08* 2.2e-05 LinDep: 6.0e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094943* -11.40767123* -11.38212437* -11.37938179* -11.37089610* -11.37085854* -11.37081357* -11.36060699* -11.35474933* R: 1.4e-11* 2.6e-11* 2.4e-08* 2.0e-09* 1.4e-08* 2.1e-08* 2.2e-08* 2.0e-08* 3.2e-08* 9.4e-06* LinDep: 4.2e-15* + Diagonalization time: 8.739733 seconds + Compute : 0.747051 seconds (49.29 k allocations: 162.237 MiB, 69.04% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094943 2.00000002 + 3 -11.40767123 1.99999940 + 4 -11.38212437 2.00000005 + 5 -11.37938179 0.00002120 + 6 -11.37089610 0.08695372 + 7 -11.37085854 2.00023824 + 8 -11.37081357 5.91328383 + 9 -11.36060699 2.00000008 + 10 -11.35474933 1.99999997 + ==================================================================| + E(Reference): -11.53111504 -11.45094811 -11.40721571 -11.38212173 -11.37937802 -11.37089288 -11.37085492 -11.37081054 -11.36060427 -11.35447630 + E(PT2): -11.53111599 -11.45094931 -11.40762587 -11.38212410 -11.37938216 -11.37089606 -11.37085873 -11.37081352 -11.36060675 -11.35480701 + E(BST): -11.53111607 -11.45094943 -11.40767123 -11.38212437 -11.37938179 -11.37089610 -11.37085854 -11.37081357 -11.36060699 -11.35474933 + + + + + =================================================================== + BST Iteration: 35 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6282 → 1156 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.329367 seconds (243.18 k allocations: 128.746 MiB, 1.13% gc time) + Compute : 0.022465 seconds (43.72 k allocations: 13.095 MiB) + Root Energy S2 + 1 -11.53111505 0.00000090 + 2 -11.45094807 2.00000017 + 3 -11.40766904 1.99999961 + 4 -11.38212167 2.00000015 + 5 -11.37937870 0.00002504 + 6 -11.37089313 0.08696116 + 7 -11.37085540 2.00023911 + 8 -11.37081075 5.91327837 + 9 -11.36060425 2.00000019 + 10 -11.35474614 2.00000020 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000036 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.119754 seconds (662.18 k allocations: 1.362 GiB) + Now collect thread results : 0.000015 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13406 → 13295 + Iter: 2 13295 → 13231 + Iter: 3 13231 → 13231 + Compute Compressed FOIS: 2.168471 seconds 1.48e+00 Gb + Total time spent building FOIS: 2.168471 seconds + + Compute PT1 wavefunction. Reference space dim: 1156 + + |...................................BST-PT2............................................ + Length of input FOIS: 13231 + Compute : 1.044224 seconds 6.74e-01 Gb + Compute : 0.004530 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000095 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00043262 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000414 + State 6: E(PT2) corr: -0.00000318 + State 7: E(PT2) corr: -0.00000380 + State 8: E(PT2) corr: -0.00000297 + State 9: E(PT2) corr: -0.00000259 + State 10: E(PT2) corr: -0.00039593 + Root E(0) E(2) + 1 -11.53111505 -11.53111599 + 2 -11.45094807 -11.45094932 + 3 -11.40766904 -11.40810166 + 4 -11.38212167 -11.38212413 + 5 -11.37937870 -11.37938284 + 6 -11.37089313 -11.37089631 + 7 -11.37085540 -11.37085921 + 8 -11.37081075 -11.37081372 + 9 -11.36060425 -11.36060684 + 10 -11.35474614 -11.35514207 + ......................................................................................| + Total time spent building PT1: 1.397728 seconds + FOIS compressed from: 13231 → 13126 (thresh_foi = 1.0e-05) + + Variational space increased from: 1156 → 6281 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018898 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6281 + Cache Hamiltonian: 1.037289 seconds (98.95 k allocations: 878.435 MiB, 17.98% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094943* -11.40805686 -11.38212438* -11.37938246 -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499694 R: 3.3e-06* 4.3e-06* 7.1e-04 6.5e-06* 1.7e-05 8.0e-06* 8.9e-06* 8.1e-06* 6.4e-06* 2.2e-04 LinDep: 1.4e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094943* -11.40806114 -11.38212438* -11.37938246 -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499728 R: 4.6e-07* 1.3e-06* 2.6e-04 4.1e-06* 2.2e-05 3.9e-06* 5.6e-06* 3.4e-06* 2.2e-06* 2.0e-04 LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094943* -11.40806142 -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499763 R: 1.0e-07* 4.5e-07* 1.3e-04 1.5e-06* 5.6e-06* 1.3e-06* 2.4e-06* 1.1e-06* 1.6e-06* 2.1e-04 LinDep: 1.1e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094943* -11.40806147 -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499782 R: 2.7e-08* 1.6e-07* 4.4e-05 5.4e-07* 2.5e-06* 8.3e-07* 1.3e-06* 6.4e-07* 9.7e-07* 1.1e-04 LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094943* -11.40806147 -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499786 R: 8.8e-09* 6.2e-08* 1.5e-05 2.2e-07* 1.7e-06* 5.2e-07* 6.6e-07* 3.7e-07* 9.2e-07* 6.7e-05 LinDep: 2.7e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499789 R: 3.1e-09* 2.9e-08* 7.1e-06* 1.1e-07* 9.7e-07* 3.3e-07* 3.6e-07* 2.1e-07* 8.9e-07* 6.1e-05 LinDep: 1.6e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499791 R: 1.1e-09* 1.1e-08* 3.9e-06* 6.3e-08* 5.6e-07* 2.0e-07* 2.2e-07* 1.3e-07* 6.1e-07* 4.7e-05 LinDep: 7.8e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499793 R: 4.0e-10* 3.6e-09* 2.4e-06* 4.1e-08* 4.2e-07* 9.9e-08* 1.2e-07* 5.4e-08* 4.8e-07* 5.3e-05 LinDep: 1.3e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499795 R: 1.4e-10* 1.4e-09* 1.6e-06* 2.6e-08* 3.3e-07* 6.6e-08* 7.5e-08* 3.5e-08* 3.2e-07* 5.3e-05 LinDep: 2.4e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499797 R: 5.0e-11* 6.7e-10* 8.5e-07* 1.5e-08* 2.2e-07* 4.5e-08* 5.1e-08* 2.6e-08* 2.2e-07* 4.7e-05 LinDep: 5.3e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499798 R: 2.0e-11* 3.1e-10* 4.0e-07* 7.6e-09* 1.4e-07* 2.8e-08* 2.6e-08* 1.4e-08* 1.3e-07* 2.7e-05 LinDep: 2.0e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499798 R: 1.4e-11* 1.3e-10* 1.8e-07* 3.9e-09* 6.9e-08* 1.4e-08* 1.3e-08* 9.2e-09* 9.2e-08* 1.7e-05 LinDep: 7.8e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499798 R: 1.4e-11* 5.2e-11* 7.8e-08* 2.1e-09* 2.8e-08* 6.4e-09* 9.5e-09* 8.2e-09* 7.2e-08* 1.4e-05 LinDep: 5.8e-15* + Iter: 14 SS: 120 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499798 R: 1.5e-11* 2.1e-11* 3.5e-08* 1.1e-09* 1.2e-08* 3.5e-09* 7.0e-09* 6.2e-09* 5.2e-08* 1.1e-05 LinDep: 1.4e-12* + Iter: 15 SS: 120 E: -11.53111607* -11.45094943* -11.40806147* -11.38212438* -11.37938246* -11.37089635* -11.37085902* -11.37081378* -11.36060705* -11.35499798* R: 1.7e-11* 1.0e-11* 1.4e-08* 5.5e-10* 5.5e-09* 2.2e-09* 5.1e-09* 5.1e-09* 3.6e-08* 7.6e-06* LinDep: 1.9e-12* + Diagonalization time: 7.788005 seconds + Compute : 0.158480 seconds (49.58 k allocations: 161.613 MiB, 44.85% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094943 2.00000002 + 3 -11.40806147 1.99999940 + 4 -11.38212438 2.00000005 + 5 -11.37938246 0.00002122 + 6 -11.37089635 0.08324243 + 7 -11.37085902 2.00023391 + 8 -11.37081378 5.91698927 + 9 -11.36060705 2.00000007 + 10 -11.35499798 1.99999998 + ==================================================================| + E(Reference): -11.53111505 -11.45094807 -11.40766904 -11.38212167 -11.37937870 -11.37089313 -11.37085540 -11.37081075 -11.36060425 -11.35474614 + E(PT2): -11.53111599 -11.45094932 -11.40810166 -11.38212413 -11.37938284 -11.37089631 -11.37085921 -11.37081372 -11.36060684 -11.35514207 + E(BST): -11.53111607 -11.45094943 -11.40806147 -11.38212438 -11.37938246 -11.37089635 -11.37085902 -11.37081378 -11.36060705 -11.35499798 + + + + + =================================================================== + BST Iteration: 36 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6281 → 1176 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.240837 seconds (242.81 k allocations: 131.172 MiB, 1.51% gc time) + Compute : 0.010947 seconds (43.61 k allocations: 13.443 MiB) + Root Energy S2 + 1 -11.53111506 0.00000090 + 2 -11.45094808 2.00000017 + 3 -11.40805929 1.99999961 + 4 -11.38212171 2.00000015 + 5 -11.37937961 0.00002504 + 6 -11.37089339 0.08324978 + 7 -11.37085589 2.00023483 + 8 -11.37081096 5.91698376 + 9 -11.36060433 2.00000019 + 10 -11.35499486 2.00000021 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.310560 seconds (662.52 k allocations: 1.374 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13387 → 13273 + Iter: 2 13273 → 13231 + Iter: 3 13231 → 13231 + Compute Compressed FOIS: 1.337591 seconds 1.50e+00 Gb + Total time spent building FOIS: 1.337591 seconds + + Compute PT1 wavefunction. Reference space dim: 1176 + + |...................................BST-PT2............................................ + Length of input FOIS: 13231 + Compute : 0.693459 seconds 6.34e-01 Gb + Compute : 0.005084 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000093 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00041471 + State 4: E(PT2) corr: -0.00000244 + State 5: E(PT2) corr: -0.00000391 + State 6: E(PT2) corr: -0.00000316 + State 7: E(PT2) corr: -0.00000377 + State 8: E(PT2) corr: -0.00000295 + State 9: E(PT2) corr: -0.00000256 + State 10: E(PT2) corr: -0.00033602 + Root E(0) E(2) + 1 -11.53111506 -11.53111599 + 2 -11.45094808 -11.45094932 + 3 -11.40805929 -11.40847401 + 4 -11.38212171 -11.38212415 + 5 -11.37937961 -11.37938352 + 6 -11.37089339 -11.37089655 + 7 -11.37085589 -11.37085965 + 8 -11.37081096 -11.37081391 + 9 -11.36060433 -11.36060689 + 10 -11.35499486 -11.35533088 + ......................................................................................| + Total time spent building PT1: 0.963407 seconds + FOIS compressed from: 13231 → 13126 (thresh_foi = 1.0e-05) + + Variational space increased from: 1176 → 6246 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018242 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6246 + Cache Hamiltonian: 0.861200 seconds (106.47 k allocations: 1.039 GiB, 20.16% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094943 -11.40844751 -11.38212440 -11.37938313 -11.37089660* -11.37085948 -11.37081398* -11.36060711 -11.35521291 R: 1.9e-06* 1.5e-05 3.6e-03 4.4e-05 1.7e-05 4.7e-06* 3.0e-05 4.6e-06* 4.0e-05 2.3e-03 LinDep: 1.9e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094943* -11.40853048 -11.38212441* -11.37938314 -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35526715 R: 3.6e-07* 2.2e-06* 6.1e-04 9.0e-06* 1.6e-05 2.7e-06* 7.5e-06* 2.3e-06* 9.7e-06* 6.2e-04 LinDep: 1.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094943* -11.40853259 -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527016 R: 7.6e-08* 8.7e-07* 3.0e-04 5.5e-06* 5.7e-06* 1.1e-06* 4.8e-06* 8.3e-07* 6.0e-06* 4.8e-04 LinDep: 2.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094943* -11.40853288 -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527153 R: 1.9e-08* 2.5e-07* 1.1e-04 2.5e-06* 3.6e-06* 7.7e-07* 2.6e-06* 5.5e-07* 3.4e-06* 3.3e-04 LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094943* -11.40853292 -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527208 R: 5.9e-09* 7.2e-08* 3.9e-05 9.1e-07* 1.7e-06* 4.4e-07* 1.1e-06* 3.0e-07* 1.8e-06* 1.7e-04 LinDep: 4.0e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094943* -11.40853292 -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527223 R: 2.0e-09* 2.9e-08* 1.5e-05 3.9e-07* 8.2e-07* 2.4e-07* 5.5e-07* 1.5e-07* 1.0e-06* 1.1e-04 LinDep: 1.3e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094943* -11.40853292* -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527227 R: 7.4e-10* 1.2e-08* 5.6e-06* 1.8e-07* 6.3e-07* 1.4e-07* 2.5e-07* 7.3e-08* 5.5e-07* 6.0e-05 LinDep: 2.2e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094943* -11.40853292* -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527229 R: 2.5e-10* 5.2e-09* 2.7e-06* 9.7e-08* 4.7e-07* 8.4e-08* 1.3e-07* 4.1e-08* 3.7e-07* 4.1e-05 LinDep: 8.9e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094943* -11.40853292* -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527230 R: 8.9e-11* 2.6e-09* 1.5e-06* 6.4e-08* 3.0e-07* 5.5e-08* 8.7e-08* 3.0e-08* 3.3e-07* 3.8e-05 LinDep: 3.6e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094943* -11.40853292* -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527231 R: 3.3e-11* 1.1e-09* 7.5e-07* 4.0e-08* 2.2e-07* 4.1e-08* 6.1e-08* 2.0e-08* 3.0e-07* 4.0e-05 LinDep: 7.1e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094943* -11.40853292* -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527232 R: 1.6e-11* 3.9e-10* 3.1e-07* 1.8e-08* 1.6e-07* 3.1e-08* 3.2e-08* 1.6e-08* 2.2e-07* 3.5e-05 LinDep: 1.0e-14* + Iter: 12 SS: 120 E: -11.53111607* -11.45094943* -11.40853292* -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527233 R: 1.3e-11* 1.4e-10* 1.4e-07* 8.3e-09* 6.9e-08* 2.0e-08* 2.1e-08* 1.6e-08* 1.6e-07* 3.2e-05 LinDep: 3.1e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094943* -11.40853292* -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527233 R: 1.4e-11* 5.1e-11* 5.9e-08* 3.6e-09* 2.8e-08* 1.8e-08* 1.4e-08* 1.5e-08* 7.7e-08* 1.7e-05 LinDep: 8.9e-16* + Iter: 14 SS: 120 E: -11.53111607* -11.45094943* -11.40853292* -11.38212441* -11.37938314* -11.37089660* -11.37085949* -11.37081398* -11.36060712* -11.35527234* R: 1.5e-11* 2.3e-11* 2.6e-08* 1.8e-09* 1.2e-08* 1.9e-08* 1.4e-08* 1.4e-08* 3.3e-08* 7.0e-06* LinDep: 3.2e-15* + Diagonalization time: 6.682585 seconds + Compute : 0.372767 seconds (49.94 k allocations: 160.494 MiB, 66.65% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094943 2.00000002 + 3 -11.40853292 1.99999938 + 4 -11.38212441 2.00000005 + 5 -11.37938314 0.00002197 + 6 -11.37089660 0.07979135 + 7 -11.37085949 2.00022874 + 8 -11.37081398 5.92043505 + 9 -11.36060712 2.00000007 + 10 -11.35527234 1.99999995 + ==================================================================| + E(Reference): -11.53111506 -11.45094808 -11.40805929 -11.38212171 -11.37937961 -11.37089339 -11.37085589 -11.37081096 -11.36060433 -11.35499486 + E(PT2): -11.53111599 -11.45094932 -11.40847401 -11.38212415 -11.37938352 -11.37089655 -11.37085965 -11.37081391 -11.36060689 -11.35533088 + E(BST): -11.53111607 -11.45094943 -11.40853292 -11.38212441 -11.37938314 -11.37089660 -11.37085949 -11.37081398 -11.36060712 -11.35527234 + + + + + =================================================================== + BST Iteration: 37 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6246 → 1176 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.479873 seconds (243.77 k allocations: 130.589 MiB) + Compute : 0.013574 seconds (43.68 k allocations: 13.443 MiB) + Root Energy S2 + 1 -11.53111507 0.00000089 + 2 -11.45094808 2.00000017 + 3 -11.40853076 1.99999959 + 4 -11.38212174 2.00000014 + 5 -11.37938030 0.00002575 + 6 -11.37089363 0.07979865 + 7 -11.37085635 2.00022955 + 8 -11.37081117 5.92042951 + 9 -11.36060440 2.00000018 + 10 -11.35526927 2.00000019 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.534778 seconds (662.92 k allocations: 1.374 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13364 → 13231 + Iter: 2 13231 → 13231 + Compute Compressed FOIS: 1.551761 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.551761 seconds + + Compute PT1 wavefunction. Reference space dim: 1176 + + |...................................BST-PT2............................................ + Length of input FOIS: 13231 + Compute : 1.010014 seconds 6.85e-01 Gb + Compute : 0.004284 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000093 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00043602 + State 4: E(PT2) corr: -0.00000244 + State 5: E(PT2) corr: -0.00000391 + State 6: E(PT2) corr: -0.00000316 + State 7: E(PT2) corr: -0.00000376 + State 8: E(PT2) corr: -0.00000293 + State 9: E(PT2) corr: -0.00000260 + State 10: E(PT2) corr: -0.00040370 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094808 -11.45094932 + 3 -11.40853076 -11.40896678 + 4 -11.38212174 -11.38212418 + 5 -11.37938030 -11.37938421 + 6 -11.37089363 -11.37089679 + 7 -11.37085635 -11.37086011 + 8 -11.37081117 -11.37081410 + 9 -11.36060440 -11.36060699 + 10 -11.35526927 -11.35567297 + ......................................................................................| + Total time spent building PT1: 1.300737 seconds + FOIS compressed from: 13231 → 13126 (thresh_foi = 1.0e-05) + + Variational space increased from: 1176 → 6245 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017813 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6245 + Cache Hamiltonian: 1.107977 seconds (105.88 k allocations: 1.038 GiB, 15.32% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094943* -11.40893909 -11.38212443* -11.37938381 -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553405 R: 2.9e-06* 3.8e-06* 7.9e-04 6.5e-06* 1.7e-05 7.4e-06* 8.5e-06* 7.3e-06* 6.6e-06* 2.3e-04 LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094943* -11.40894418 -11.38212443* -11.37938382 -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553440 R: 4.0e-07* 1.0e-06* 2.8e-04 4.1e-06* 2.3e-05 3.7e-06* 5.4e-06* 3.1e-06* 2.3e-06* 1.9e-04 LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094943* -11.40894451 -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553473 R: 8.7e-08* 3.8e-07* 1.4e-04 1.5e-06* 5.8e-06* 1.3e-06* 2.5e-06* 1.1e-06* 1.6e-06* 2.2e-04 LinDep: 1.7e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094943* -11.40894457 -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553494 R: 2.1e-08* 1.6e-07* 4.7e-05 5.5e-07* 2.7e-06* 8.6e-07* 1.3e-06* 6.7e-07* 1.0e-06* 1.2e-04 LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094943* -11.40894457 -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553498 R: 6.8e-09* 5.0e-08* 1.5e-05 2.4e-07* 1.8e-06* 5.1e-07* 6.8e-07* 3.7e-07* 1.1e-06* 6.6e-05 LinDep: 3.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094943* -11.40894457* -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553501 R: 2.3e-09* 1.5e-08* 7.0e-06* 1.2e-07* 9.8e-07* 3.0e-07* 3.6e-07* 1.8e-07* 9.6e-07* 6.0e-05 LinDep: 5.6e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094943* -11.40894457* -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553502 R: 8.0e-10* 6.4e-09* 3.9e-06* 5.4e-08* 5.9e-07* 1.8e-07* 2.1e-07* 1.1e-07* 5.6e-07* 4.0e-05 LinDep: 6.2e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094943* -11.40894457* -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553503 R: 3.0e-10* 3.3e-09* 2.4e-06* 3.5e-08* 4.5e-07* 9.1e-08* 1.1e-07* 5.2e-08* 4.4e-07* 3.8e-05 LinDep: 7.5e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094943* -11.40894457* -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553505 R: 1.1e-10* 1.4e-09* 1.6e-06* 2.3e-08* 3.3e-07* 6.2e-08* 7.5e-08* 3.5e-08* 3.9e-07* 4.8e-05 LinDep: 6.4e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094943* -11.40894457* -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553506 R: 4.0e-11* 5.6e-10* 7.2e-07* 1.1e-08* 2.1e-07* 4.3e-08* 4.5e-08* 2.6e-08* 2.6e-07* 4.2e-05 LinDep: 1.4e-14* + Iter: 11 SS: 110 E: -11.53111607* -11.45094943* -11.40894457* -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553507 R: 1.7e-11* 2.2e-10* 3.1e-07* 5.2e-09* 1.5e-07* 2.7e-08* 2.1e-08* 1.4e-08* 1.3e-07* 2.1e-05 LinDep: 7.1e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094943* -11.40894457* -11.38212443* -11.37938382* -11.37089684* -11.37085994* -11.37081417* -11.36060720* -11.35553507* R: 1.3e-11* 9.4e-11* 1.5e-07* 2.3e-09* 6.9e-08* 1.4e-08* 1.0e-08* 9.3e-09* 6.8e-08* 9.4e-06* LinDep: 2.4e-15* + Diagonalization time: 7.583556 seconds + Compute : 0.150528 seconds (47.86 k allocations: 123.804 MiB, 39.68% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094943 2.00000002 + 3 -11.40894457 1.99999939 + 4 -11.38212443 2.00000005 + 5 -11.37938382 0.00002198 + 6 -11.37089684 0.07598030 + 7 -11.37085994 2.00022365 + 8 -11.37081417 5.92424178 + 9 -11.36060720 2.00000007 + 10 -11.35553507 1.99999996 + ==================================================================| + E(Reference): -11.53111507 -11.45094808 -11.40853076 -11.38212174 -11.37938030 -11.37089363 -11.37085635 -11.37081117 -11.36060440 -11.35526927 + E(PT2): -11.53111599 -11.45094932 -11.40896678 -11.38212418 -11.37938421 -11.37089679 -11.37086011 -11.37081410 -11.36060699 -11.35567297 + E(BST): -11.53111607 -11.45094943 -11.40894457 -11.38212443 -11.37938382 -11.37089684 -11.37085994 -11.37081417 -11.36060720 -11.35553507 + + + + + =================================================================== + BST Iteration: 38 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6245 → 1176 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.410640 seconds (243.97 k allocations: 131.235 MiB, 42.01% gc time) + Compute : 0.010812 seconds (43.64 k allocations: 13.443 MiB) + Root Energy S2 + 1 -11.53111507 0.00000089 + 2 -11.45094808 2.00000017 + 3 -11.40894242 1.99999960 + 4 -11.38212176 2.00000014 + 5 -11.37938099 0.00002574 + 6 -11.37089389 0.07598753 + 7 -11.37085681 2.00022445 + 8 -11.37081137 5.92423621 + 9 -11.36060447 2.00000018 + 10 -11.35553206 2.00000019 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.280190 seconds (663.19 k allocations: 1.374 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13341 → 13231 + Iter: 2 13231 → 13231 + Compute Compressed FOIS: 1.297107 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.297107 seconds + + Compute PT1 wavefunction. Reference space dim: 1176 + + |...................................BST-PT2............................................ + Length of input FOIS: 13231 + Compute : 0.901186 seconds 6.85e-01 Gb + Compute : 0.004473 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000093 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00041825 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000390 + State 6: E(PT2) corr: -0.00000316 + State 7: E(PT2) corr: -0.00000377 + State 8: E(PT2) corr: -0.00000294 + State 9: E(PT2) corr: -0.00000258 + State 10: E(PT2) corr: -0.00033567 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094808 -11.45094932 + 3 -11.40894242 -11.40936067 + 4 -11.38212176 -11.38212419 + 5 -11.37938099 -11.37938489 + 6 -11.37089389 -11.37089705 + 7 -11.37085681 -11.37086058 + 8 -11.37081137 -11.37081431 + 9 -11.36060447 -11.36060706 + 10 -11.35553206 -11.35586773 + ......................................................................................| + Total time spent building PT1: 1.158406 seconds + FOIS compressed from: 13231 → 13126 (thresh_foi = 1.0e-05) + + Variational space increased from: 1176 → 6245 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018183 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6245 + Cache Hamiltonian: 1.284069 seconds (105.73 k allocations: 1.038 GiB, 15.38% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094943* -11.40929453 -11.38212444* -11.37938450 -11.37089709 -11.37086041 -11.37081437 -11.36060726* -11.35572710 R: 1.7e-06* 2.0e-06* 8.4e-04 3.7e-06* 1.6e-05 2.4e-05 3.2e-05 2.1e-05 6.4e-06* 4.8e-04 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094943* -11.40929964 -11.38212444* -11.37938450 -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572976 R: 2.5e-07* 5.9e-07* 1.6e-04 1.3e-06* 1.7e-05 4.1e-06* 5.4e-06* 3.6e-06* 1.7e-06* 1.4e-04 LinDep: 2.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094943* -11.40929971 -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572982 R: 5.7e-08* 3.0e-07* 7.0e-05 9.2e-07* 4.1e-06* 2.2e-06* 3.1e-06* 2.0e-06* 1.1e-06* 8.1e-05 LinDep: 3.3e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094943* -11.40929973 -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572986 R: 1.5e-08* 1.2e-07* 3.7e-05 6.5e-07* 2.3e-06* 1.2e-06* 1.7e-06* 1.0e-06* 1.0e-06* 7.2e-05 LinDep: 2.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094943* -11.40929973 -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572989 R: 4.5e-09* 4.2e-08* 1.8e-05 3.7e-07* 1.6e-06* 7.1e-07* 1.0e-06* 5.8e-07* 8.5e-07* 7.1e-05 LinDep: 4.2e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094943* -11.40929974* -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572992 R: 1.5e-09* 1.7e-08* 7.8e-06* 1.8e-07* 8.4e-07* 4.1e-07* 5.7e-07* 3.3e-07* 5.3e-07* 4.9e-05 LinDep: 4.3e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094943* -11.40929974* -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572993 R: 5.3e-10* 6.2e-09* 3.7e-06* 8.8e-08* 5.0e-07* 1.9e-07* 2.7e-07* 1.5e-07* 3.6e-07* 3.5e-05 LinDep: 6.7e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094943* -11.40929974* -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572994 R: 1.8e-10* 1.9e-09* 1.8e-06* 4.4e-08* 4.1e-07* 1.0e-07* 1.2e-07* 6.9e-08* 2.7e-07* 2.8e-05 LinDep: 1.8e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094943* -11.40929974* -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572994 R: 6.5e-11* 7.0e-10* 9.2e-07* 2.6e-08* 3.3e-07* 7.6e-08* 6.7e-08* 4.2e-08* 1.9e-07* 2.3e-05 LinDep: 5.8e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094943* -11.40929974* -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572995 R: 2.7e-11* 2.9e-10* 4.6e-07* 1.6e-08* 2.0e-07* 5.2e-08* 4.3e-08* 3.0e-08* 1.9e-07* 2.8e-05 LinDep: 3.6e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094943* -11.40929974* -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572995 R: 1.4e-11* 1.3e-10* 2.1e-07* 8.0e-09* 1.1e-07* 3.1e-08* 2.6e-08* 2.4e-08* 1.2e-07* 2.0e-05 LinDep: 4.2e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094943* -11.40929974* -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572995 R: 1.3e-11* 5.6e-11* 1.0e-07* 4.4e-09* 5.0e-08* 1.9e-08* 1.9e-08* 2.1e-08* 7.2e-08* 1.3e-05 LinDep: 2.2e-16* + Iter: 13 SS: 120 E: -11.53111607* -11.45094943* -11.40929974* -11.38212444* -11.37938450* -11.37089710* -11.37086042* -11.37081438* -11.36060726* -11.35572996* R: 1.4e-11* 2.2e-11* 4.9e-08* 2.3e-09* 2.2e-08* 1.9e-08* 1.8e-08* 2.0e-08* 3.9e-08* 7.1e-06* LinDep: 6.2e-15* + Diagonalization time: 8.651803 seconds + Compute : 0.254899 seconds (49.36 k allocations: 160.373 MiB, 43.22% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094943 2.00000002 + 3 -11.40929974 1.99999940 + 4 -11.38212444 2.00000005 + 5 -11.37938450 0.00002225 + 6 -11.37089710 0.07254742 + 7 -11.37086042 2.00021710 + 8 -11.37081438 5.92766706 + 9 -11.36060726 2.00000007 + 10 -11.35572996 1.99999996 + ==================================================================| + E(Reference): -11.53111507 -11.45094808 -11.40894242 -11.38212176 -11.37938099 -11.37089389 -11.37085681 -11.37081137 -11.36060447 -11.35553206 + E(PT2): -11.53111599 -11.45094932 -11.40936067 -11.38212419 -11.37938489 -11.37089705 -11.37086058 -11.37081431 -11.36060706 -11.35586773 + E(BST): -11.53111607 -11.45094943 -11.40929974 -11.38212444 -11.37938450 -11.37089710 -11.37086042 -11.37081438 -11.36060726 -11.35572996 + + + + + =================================================================== + BST Iteration: 39 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6245 → 1176 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.487466 seconds (239.63 k allocations: 79.951 MiB, 1.24% gc time) + Compute : 0.017626 seconds (42.70 k allocations: 10.886 MiB) + Root Energy S2 + 1 -11.53111507 0.00000089 + 2 -11.45094809 2.00000017 + 3 -11.40929759 1.99999960 + 4 -11.38212177 2.00000014 + 5 -11.37938168 0.00002599 + 6 -11.37089415 0.07255460 + 7 -11.37085728 2.00021792 + 8 -11.37081158 5.92766150 + 9 -11.36060453 2.00000018 + 10 -11.35572698 2.00000019 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.555878 seconds (660.93 k allocations: 1.329 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13341 → 13231 + Iter: 2 13231 → 13231 + Compute Compressed FOIS: 1.572918 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.572918 seconds + + Compute PT1 wavefunction. Reference space dim: 1176 + + |...................................BST-PT2............................................ + Length of input FOIS: 13231 + Compute : 0.953145 seconds 6.85e-01 Gb + Compute : 0.004874 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00040413 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000390 + State 6: E(PT2) corr: -0.00000313 + State 7: E(PT2) corr: -0.00000372 + State 8: E(PT2) corr: -0.00000290 + State 9: E(PT2) corr: -0.00000259 + State 10: E(PT2) corr: -0.00031237 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094809 -11.45094933 + 3 -11.40929759 -11.40970172 + 4 -11.38212177 -11.38212420 + 5 -11.37938168 -11.37938558 + 6 -11.37089415 -11.37089728 + 7 -11.37085728 -11.37086100 + 8 -11.37081158 -11.37081448 + 9 -11.36060453 -11.36060712 + 10 -11.35572698 -11.35603935 + ......................................................................................| + Total time spent building PT1: 1.213701 seconds + FOIS compressed from: 13231 → 13146 (thresh_foi = 1.0e-05) + + Variational space increased from: 1176 → 6246 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.031614 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6246 + Cache Hamiltonian: 1.164120 seconds (105.99 k allocations: 1.039 GiB, 14.78% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094944 -11.40966054 -11.38212445 -11.37938518 -11.37089734* -11.37086085 -11.37081456* -11.36060733 -11.35591836 R: 1.3e-06* 1.7e-05 3.2e-03 4.0e-05 1.6e-05 4.7e-06* 2.7e-05 4.2e-06* 4.4e-05 2.4e-03 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094944* -11.40972388 -11.38212447 -11.37938519 -11.37089734* -11.37086086* -11.37081456* -11.36060735 -11.35597252 R: 1.6e-07* 2.8e-06* 6.3e-04 1.0e-05 1.0e-05 2.1e-06* 7.9e-06* 1.8e-06* 1.3e-05 7.4e-04 LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094944* -11.40972577 -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597668 R: 3.5e-08* 5.5e-07* 1.8e-04 3.8e-06* 3.6e-06* 1.1e-06* 3.8e-06* 9.3e-07* 5.9e-06* 4.5e-04 LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094944* -11.40972586 -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597750 R: 9.7e-09* 1.1e-07* 4.7e-05 1.1e-06* 2.3e-06* 8.1e-07* 1.5e-06* 6.2e-07* 2.2e-06* 1.9e-04 LinDep: 7.8e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094944* -11.40972587 -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597765 R: 3.3e-09* 3.8e-08* 1.9e-05 3.9e-07* 1.2e-06* 4.0e-07* 6.8e-07* 3.1e-07* 1.2e-06* 9.5e-05 LinDep: 1.1e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094944* -11.40972587* -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597770 R: 1.2e-09* 1.5e-08* 7.1e-06* 1.8e-07* 6.9e-07* 2.1e-07* 3.5e-07* 1.6e-07* 7.8e-07* 6.7e-05 LinDep: 4.7e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094944* -11.40972587* -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597772 R: 4.0e-10* 6.5e-09* 2.9e-06* 8.9e-08* 5.1e-07* 1.2e-07* 1.8e-07* 9.4e-08* 4.4e-07* 4.0e-05 LinDep: 8.9e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094944* -11.40972587* -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597772 R: 1.4e-10* 3.3e-09* 1.6e-06* 5.4e-08* 4.2e-07* 8.8e-08* 1.1e-07* 6.0e-08* 2.9e-07* 2.5e-05 LinDep: 8.9e-16* + Iter: 9 SS: 90 E: -11.53111607* -11.45094944* -11.40972587* -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597773 R: 5.1e-11* 1.4e-09* 1.0e-06* 3.9e-08* 2.7e-07* 5.7e-08* 7.4e-08* 3.8e-08* 2.8e-07* 2.2e-05 LinDep: 2.4e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094944* -11.40972587* -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597773 R: 2.1e-11* 6.3e-10* 5.2e-07* 2.5e-08* 1.6e-07* 3.2e-08* 4.6e-08* 2.3e-08* 2.7e-07* 2.5e-05 LinDep: 3.1e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094944* -11.40972587* -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597774 R: 1.4e-11* 2.1e-10* 1.9e-07* 1.2e-08* 8.1e-08* 2.0e-08* 2.6e-08* 1.5e-08* 2.1e-07* 2.7e-05 LinDep: 8.9e-16* + Iter: 12 SS: 120 E: -11.53111607* -11.45094944* -11.40972587* -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597774 R: 1.3e-11* 6.1e-11* 4.8e-08* 3.5e-09* 3.1e-08* 1.5e-08* 1.6e-08* 1.3e-08* 7.8e-08* 1.2e-05 LinDep: 8.9e-16* + Iter: 13 SS: 120 E: -11.53111607* -11.45094944* -11.40972587* -11.38212447* -11.37938519* -11.37089734* -11.37086086* -11.37081456* -11.36060735* -11.35597774* R: 1.4e-11* 2.5e-11* 1.5e-08* 1.4e-09* 1.5e-08* 1.6e-08* 1.6e-08* 1.1e-08* 2.8e-08* 4.4e-06* LinDep: 2.2e-16* + Diagonalization time: 7.541917 seconds + Compute : 0.319598 seconds (49.95 k allocations: 159.922 MiB, 68.86% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094944 2.00000002 + 3 -11.40972587 1.99999937 + 4 -11.38212447 2.00000005 + 5 -11.37938519 0.00002227 + 6 -11.37089734 0.06913175 + 7 -11.37086086 2.00020929 + 8 -11.37081456 5.93107935 + 9 -11.36060735 2.00000007 + 10 -11.35597774 1.99999994 + ==================================================================| + E(Reference): -11.53111507 -11.45094809 -11.40929759 -11.38212177 -11.37938168 -11.37089415 -11.37085728 -11.37081158 -11.36060453 -11.35572698 + E(PT2): -11.53111599 -11.45094933 -11.40970172 -11.38212420 -11.37938558 -11.37089728 -11.37086100 -11.37081448 -11.36060712 -11.35603935 + E(BST): -11.53111607 -11.45094944 -11.40972587 -11.38212447 -11.37938519 -11.37089734 -11.37086086 -11.37081456 -11.36060735 -11.35597774 + + + + + =================================================================== + BST Iteration: 40 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6246 → 1176 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.246353 seconds (243.17 k allocations: 131.195 MiB, 2.23% gc time) + Compute : 0.011349 seconds (43.62 k allocations: 13.440 MiB) + Root Energy S2 + 1 -11.53111507 0.00000087 + 2 -11.45094809 2.00000017 + 3 -11.40972374 1.99999958 + 4 -11.38212180 2.00000014 + 5 -11.37938237 0.00002597 + 6 -11.37089439 0.06913889 + 7 -11.37085772 2.00021013 + 8 -11.37081177 5.93107377 + 9 -11.36060461 2.00000017 + 10 -11.35597479 2.00000017 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.325498 seconds (662.60 k allocations: 1.374 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13341 → 13231 + Iter: 2 13231 → 13231 + Compute Compressed FOIS: 1.343100 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.343100 seconds + + Compute PT1 wavefunction. Reference space dim: 1176 + + |...................................BST-PT2............................................ + Length of input FOIS: 13231 + Compute : 0.805184 seconds 5.48e-01 Gb + Compute : 0.004331 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00042238 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000390 + State 6: E(PT2) corr: -0.00000312 + State 7: E(PT2) corr: -0.00000370 + State 8: E(PT2) corr: -0.00000288 + State 9: E(PT2) corr: -0.00000264 + State 10: E(PT2) corr: -0.00037182 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094809 -11.45094933 + 3 -11.40972374 -11.41014612 + 4 -11.38212180 -11.38212423 + 5 -11.37938237 -11.37938628 + 6 -11.37089439 -11.37089751 + 7 -11.37085772 -11.37086142 + 8 -11.37081177 -11.37081466 + 9 -11.36060461 -11.36060725 + 10 -11.35597479 -11.35634662 + ......................................................................................| + Total time spent building PT1: 1.072126 seconds + FOIS compressed from: 13231 → 13146 (thresh_foi = 1.0e-05) + + Variational space increased from: 1176 → 6245 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017720 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6245 + Cache Hamiltonian: 0.843455 seconds (98.08 k allocations: 848.371 MiB, 20.95% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094944* -11.41010570 -11.38212448* -11.37938587 -11.37089757* -11.37086128* -11.37081474* -11.36060744* -11.35621519 R: 2.7e-06* 3.7e-06* 7.5e-04 5.6e-06* 1.7e-05 6.1e-06* 6.4e-06* 6.1e-06* 6.0e-06* 1.8e-04 LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094944* -11.41011011 -11.38212448* -11.37938587 -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621536 R: 3.7e-07* 1.0e-06* 2.3e-04 3.7e-06* 2.3e-05 2.8e-06* 4.2e-06* 2.3e-06* 2.0e-06* 1.3e-04 LinDep: 3.2e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094944* -11.41011034 -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621551 R: 8.2e-08* 3.8e-07* 1.2e-04 1.4e-06* 5.8e-06* 1.2e-06* 2.2e-06* 9.6e-07* 1.3e-06* 1.5e-04 LinDep: 1.1e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094944* -11.41011038 -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621564 R: 2.0e-08* 1.5e-07* 4.4e-05 5.0e-07* 2.8e-06* 7.8e-07* 1.2e-06* 5.8e-07* 1.0e-06* 9.7e-05 LinDep: 2.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094944* -11.41011039 -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621567 R: 6.9e-09* 4.5e-08* 1.4e-05 2.1e-07* 1.8e-06* 4.9e-07* 6.4e-07* 3.5e-07* 1.1e-06* 5.5e-05 LinDep: 1.6e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094944* -11.41011039* -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621569 R: 2.5e-09* 1.4e-08* 6.2e-06* 9.8e-08* 9.7e-07* 2.6e-07* 3.0e-07* 1.5e-07* 9.1e-07* 4.6e-05 LinDep: 3.4e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094944* -11.41011039* -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621570 R: 8.5e-10* 5.9e-09* 3.3e-06* 4.6e-08* 5.9e-07* 1.6e-07* 1.7e-07* 9.5e-08* 5.1e-07* 2.8e-05 LinDep: 6.7e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094944* -11.41011039* -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621570 R: 3.0e-10* 3.0e-09* 2.0e-06* 2.8e-08* 4.6e-07* 8.9e-08* 9.8e-08* 5.3e-08* 3.9e-07* 2.5e-05 LinDep: 2.1e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094944* -11.41011039* -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621571 R: 1.1e-10* 1.3e-09* 1.3e-06* 1.9e-08* 3.3e-07* 6.2e-08* 6.9e-08* 3.6e-08* 3.8e-07* 3.1e-05 LinDep: 8.9e-16* + Iter: 10 SS: 100 E: -11.53111607* -11.45094944* -11.41011039* -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621571 R: 4.0e-11* 5.4e-10* 6.0e-07* 9.4e-09* 2.3e-07* 4.5e-08* 4.4e-08* 2.6e-08* 3.0e-07* 3.2e-05 LinDep: 5.8e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094944* -11.41011039* -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621572 R: 1.7e-11* 2.2e-10* 2.5e-07* 4.4e-09* 1.5e-07* 3.3e-08* 2.5e-08* 2.0e-08* 1.5e-07* 1.6e-05 LinDep: 5.3e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094944* -11.41011039* -11.38212448* -11.37938588* -11.37089757* -11.37086129* -11.37081474* -11.36060744* -11.35621572* R: 1.4e-11* 9.5e-11* 1.2e-07* 2.0e-09* 7.1e-08* 2.8e-08* 2.3e-08* 2.3e-08* 8.2e-08* 7.7e-06* LinDep: 9.1e-15* + Diagonalization time: 5.189771 seconds + Compute : 0.138242 seconds (49.55 k allocations: 160.421 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094944 2.00000002 + 3 -11.41011039 1.99999938 + 4 -11.38212448 2.00000005 + 5 -11.37938588 0.00002224 + 6 -11.37089757 0.06572059 + 7 -11.37086129 2.00020737 + 8 -11.37081474 5.93448308 + 9 -11.36060744 2.00000006 + 10 -11.35621572 1.99999994 + ==================================================================| + E(Reference): -11.53111507 -11.45094809 -11.40972374 -11.38212180 -11.37938237 -11.37089439 -11.37085772 -11.37081177 -11.36060461 -11.35597479 + E(PT2): -11.53111599 -11.45094933 -11.41014612 -11.38212423 -11.37938628 -11.37089751 -11.37086142 -11.37081466 -11.36060725 -11.35634662 + E(BST): -11.53111607 -11.45094944 -11.41011039 -11.38212448 -11.37938588 -11.37089757 -11.37086129 -11.37081474 -11.36060744 -11.35621572 + + + + + =================================================================== + BST Iteration: 41 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6245 → 1176 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.805329 seconds (243.19 k allocations: 131.195 MiB, 65.56% gc time) + Compute : 0.012170 seconds (43.68 k allocations: 13.443 MiB) + Root Energy S2 + 1 -11.53111508 0.00000088 + 2 -11.45094809 2.00000017 + 3 -11.41010826 1.99999959 + 4 -11.38212182 2.00000014 + 5 -11.37938307 0.00002594 + 6 -11.37089462 0.06572768 + 7 -11.37085815 2.00020820 + 8 -11.37081196 5.93447750 + 9 -11.36060471 2.00000017 + 10 -11.35621280 2.00000017 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.307778 seconds (662.22 k allocations: 1.374 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13385 → 13217 + Iter: 2 13217 → 13217 + Compute Compressed FOIS: 1.324416 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.324416 seconds + + Compute PT1 wavefunction. Reference space dim: 1176 + + |...................................BST-PT2............................................ + Length of input FOIS: 13217 + Compute : 0.651024 seconds 6.48e-01 Gb + Compute : 0.004514 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00040757 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000390 + State 6: E(PT2) corr: -0.00000311 + State 7: E(PT2) corr: -0.00000367 + State 8: E(PT2) corr: -0.00000287 + State 9: E(PT2) corr: -0.00000262 + State 10: E(PT2) corr: -0.00031814 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094809 -11.45094933 + 3 -11.41010826 -11.41051584 + 4 -11.38212182 -11.38212424 + 5 -11.37938307 -11.37938697 + 6 -11.37089462 -11.37089773 + 7 -11.37085815 -11.37086182 + 8 -11.37081196 -11.37081482 + 9 -11.36060471 -11.36060733 + 10 -11.35621280 -11.35653094 + ......................................................................................| + Total time spent building PT1: 0.907560 seconds + FOIS compressed from: 13217 → 13132 (thresh_foi = 1.0e-05) + + Variational space increased from: 1176 → 6246 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018059 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6246 + Cache Hamiltonian: 0.847111 seconds (108.52 k allocations: 1.039 GiB, 18.73% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094944 -11.41049750 -11.38212450 -11.37938656 -11.37089779* -11.37086169 -11.37081491* -11.36060753 -11.35642908 R: 1.5e-06* 1.5e-05 3.1e-03 4.0e-05 1.6e-05 4.5e-06* 2.9e-05 4.2e-06* 4.6e-05 2.0e-03 LinDep: 3.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094944* -11.41055809 -11.38212451* -11.37938657 -11.37089779* -11.37086170* -11.37081492* -11.36060755 -11.35646927 R: 2.2e-07* 2.3e-06* 5.3e-04 9.2e-06* 1.8e-05 2.7e-06* 7.6e-06* 2.2e-06* 1.2e-05 5.5e-04 LinDep: 1.9e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094944* -11.41055962 -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647150 R: 5.1e-08* 5.9e-07* 2.1e-04 3.9e-06* 4.1e-06* 1.0e-06* 3.8e-06* 8.3e-07* 5.9e-06* 3.7e-04 LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094944* -11.41055974 -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647223 R: 1.3e-08* 2.1e-07* 8.2e-05 2.1e-06* 2.4e-06* 7.8e-07* 2.3e-06* 5.9e-07* 4.0e-06* 2.7e-04 LinDep: 1.7e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094944* -11.41055976 -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647257 R: 4.2e-09* 7.5e-08* 3.1e-05 9.7e-07* 1.6e-06* 4.3e-07* 1.2e-06* 2.9e-07* 2.2e-06* 1.5e-04 LinDep: 3.7e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094944* -11.41055977* -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647266 R: 1.5e-09* 2.5e-08* 9.4e-06* 3.3e-07* 8.5e-07* 2.2e-07* 4.5e-07* 1.5e-07* 9.6e-07* 6.3e-05 LinDep: 5.4e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094944* -11.41055977* -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647268 R: 5.3e-10* 1.1e-08* 4.0e-06* 1.5e-07* 5.0e-07* 1.3e-07* 2.2e-07* 8.6e-08* 5.4e-07* 3.9e-05 LinDep: 7.7e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094944* -11.41055977* -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647268 R: 1.7e-10* 4.8e-09* 1.7e-06* 7.8e-08* 4.2e-07* 8.4e-08* 1.2e-07* 5.1e-08* 3.7e-07* 2.9e-05 LinDep: 9.1e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094944* -11.41055977* -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647269 R: 6.1e-11* 2.4e-09* 8.7e-07* 4.7e-08* 3.3e-07* 6.3e-08* 7.4e-08* 3.6e-08* 2.9e-07* 2.2e-05 LinDep: 5.3e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094944* -11.41055977* -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647269 R: 2.5e-11* 9.4e-10* 4.5e-07* 2.7e-08* 2.0e-07* 4.0e-08* 4.6e-08* 2.1e-08* 2.5e-07* 2.0e-05 LinDep: 9.1e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094944* -11.41055977* -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647269 R: 1.4e-11* 3.4e-10* 1.9e-07* 1.4e-08* 1.1e-07* 3.2e-08* 3.5e-08* 1.2e-08* 2.2e-07* 2.1e-05 LinDep: 7.7e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094944* -11.41055977* -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647270 R: 1.3e-11* 1.1e-10* 7.9e-08* 6.2e-09* 4.9e-08* 3.0e-08* 3.1e-08* 7.5e-09* 1.4e-07* 1.5e-05 LinDep: 7.0e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094944* -11.41055977* -11.38212451* -11.37938657* -11.37089779* -11.37086170* -11.37081492* -11.36060755* -11.35647270* R: 1.4e-11* 4.3e-11* 3.3e-08* 2.8e-09* 2.1e-08* 3.5e-08* 3.5e-08* 5.4e-09* 6.7e-08* 7.7e-06* LinDep: 1.1e-14* + Diagonalization time: 6.190430 seconds + Compute : 0.092099 seconds (50.02 k allocations: 160.498 MiB, 12.80% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094944 2.00000002 + 3 -11.41055977 1.99999936 + 4 -11.38212451 2.00000005 + 5 -11.37938657 0.00002252 + 6 -11.37089779 0.06297963 + 7 -11.37086170 2.00020111 + 8 -11.37081492 5.93722068 + 9 -11.36060755 2.00000006 + 10 -11.35647270 1.99999993 + ==================================================================| + E(Reference): -11.53111508 -11.45094809 -11.41010826 -11.38212182 -11.37938307 -11.37089462 -11.37085815 -11.37081196 -11.36060471 -11.35621280 + E(PT2): -11.53111599 -11.45094933 -11.41051584 -11.38212424 -11.37938697 -11.37089773 -11.37086182 -11.37081482 -11.36060733 -11.35653094 + E(BST): -11.53111607 -11.45094944 -11.41055977 -11.38212451 -11.37938657 -11.37089779 -11.37086170 -11.37081492 -11.36060755 -11.35647270 + + + + + =================================================================== + BST Iteration: 42 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6246 → 1176 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.417978 seconds (243.76 k allocations: 131.223 MiB, 41.94% gc time) + Compute : 0.010948 seconds (42.52 k allocations: 10.877 MiB) + Root Energy S2 + 1 -11.53111508 0.00000087 + 2 -11.45094810 2.00000017 + 3 -11.41055766 1.99999957 + 4 -11.38212184 2.00000013 + 5 -11.37938376 0.00002619 + 6 -11.37089485 0.06298670 + 7 -11.37085857 2.00020198 + 8 -11.37081213 5.93721506 + 9 -11.36060482 2.00000017 + 10 -11.35646980 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.406020 seconds (660.69 k allocations: 1.329 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13385 → 13217 + Iter: 2 13217 → 13217 + Compute Compressed FOIS: 1.423514 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.423514 seconds + + Compute PT1 wavefunction. Reference space dim: 1176 + + |...................................BST-PT2............................................ + Length of input FOIS: 13217 + Compute : 0.684498 seconds 6.84e-01 Gb + Compute : 0.004288 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00042620 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000391 + State 6: E(PT2) corr: -0.00000310 + State 7: E(PT2) corr: -0.00000366 + State 8: E(PT2) corr: -0.00000285 + State 9: E(PT2) corr: -0.00000269 + State 10: E(PT2) corr: -0.00038029 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094810 -11.45094933 + 3 -11.41055766 -11.41098385 + 4 -11.38212184 -11.38212427 + 5 -11.37938376 -11.37938767 + 6 -11.37089485 -11.37089795 + 7 -11.37085857 -11.37086223 + 8 -11.37081213 -11.37081499 + 9 -11.36060482 -11.36060751 + 10 -11.35646980 -11.35685010 + ......................................................................................| + Total time spent building PT1: 0.940268 seconds + FOIS compressed from: 13217 → 13111 (thresh_foi = 1.0e-05) + + Variational space increased from: 1176 → 6171 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019344 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6171 + Cache Hamiltonian: 0.958003 seconds (107.85 k allocations: 1.020 GiB, 15.87% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094944* -11.41096122 -11.38212452* -11.37938726 -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672549 R: 2.6e-06* 3.4e-06* 9.2e-04 5.6e-06* 1.7e-05 5.7e-06* 6.2e-06* 5.7e-06* 6.3e-06* 1.9e-04 LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094944* -11.41096747 -11.38212452* -11.37938726 -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672571 R: 3.8e-07* 9.4e-07* 2.6e-04 3.5e-06* 2.3e-05 2.5e-06* 3.9e-06* 2.0e-06* 2.4e-06* 1.3e-04 LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111607* -11.45094944* -11.41096776 -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672583 R: 8.6e-08* 3.8e-07* 1.3e-04 1.5e-06* 6.6e-06* 1.2e-06* 2.1e-06* 9.0e-07* 1.5e-06* 1.3e-04 LinDep: 1.1e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094944* -11.41096782 -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672594 R: 2.4e-08* 1.5e-07* 5.1e-05 5.5e-07* 3.0e-06* 7.2e-07* 1.2e-06* 5.2e-07* 1.3e-06* 1.0e-04 LinDep: 4.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094944* -11.41096783 -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672598 R: 8.9e-09* 5.1e-08* 1.7e-05 2.4e-07* 1.8e-06* 4.6e-07* 6.5e-07* 3.1e-07* 1.3e-06* 6.1e-05 LinDep: 1.6e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094944* -11.41096783* -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672600 R: 2.8e-09* 1.8e-08* 7.3e-06* 1.1e-07* 1.1e-06* 2.4e-07* 3.1e-07* 1.3e-07* 1.1e-06* 4.6e-05 LinDep: 4.4e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094944* -11.41096783* -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672601 R: 8.9e-10* 6.8e-09* 3.6e-06* 4.7e-08* 6.2e-07* 1.5e-07* 1.6e-07* 8.0e-08* 6.4e-07* 2.9e-05 LinDep: 4.0e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094944* -11.41096783* -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672601 R: 3.5e-10* 2.9e-09* 2.0e-06* 2.3e-08* 4.7e-07* 8.6e-08* 9.7e-08* 4.8e-08* 4.6e-07* 2.3e-05 LinDep: 6.9e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094944* -11.41096783* -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672601 R: 1.3e-10* 1.2e-09* 1.2e-06* 1.3e-08* 3.6e-07* 6.0e-08* 6.2e-08* 3.0e-08* 4.1e-07* 2.5e-05 LinDep: 1.0e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094944* -11.41096783* -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672602 R: 4.7e-11* 5.2e-10* 6.4e-07* 6.2e-09* 2.4e-07* 4.2e-08* 4.2e-08* 2.0e-08* 3.9e-07* 3.2e-05 LinDep: 6.9e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094944* -11.41096783* -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672602 R: 1.8e-11* 2.1e-10* 3.1e-07* 2.7e-09* 1.5e-07* 3.0e-08* 2.4e-08* 1.1e-08* 1.6e-07* 1.3e-05 LinDep: 9.1e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094944* -11.41096783* -11.38212452* -11.37938726* -11.37089801* -11.37086211* -11.37081508* -11.36060768* -11.35672602* R: 1.4e-11* 9.5e-11* 1.6e-07* 1.1e-09* 7.7e-08* 2.2e-08* 1.9e-08* 8.0e-09* 6.7e-08* 5.8e-06* LinDep: 2.7e-15* + Diagonalization time: 5.720751 seconds + Compute : 0.308831 seconds (47.96 k allocations: 131.520 MiB, 67.19% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094944 2.00000002 + 3 -11.41096783 1.99999936 + 4 -11.38212452 2.00000004 + 5 -11.37938726 0.00002248 + 6 -11.37089801 0.06027319 + 7 -11.37086211 2.00019715 + 8 -11.37081508 5.93992253 + 9 -11.36060768 2.00000006 + 10 -11.35672602 1.99999994 + ==================================================================| + E(Reference): -11.53111508 -11.45094810 -11.41055766 -11.38212184 -11.37938376 -11.37089485 -11.37085857 -11.37081213 -11.36060482 -11.35646980 + E(PT2): -11.53111600 -11.45094933 -11.41098385 -11.38212427 -11.37938767 -11.37089795 -11.37086223 -11.37081499 -11.36060751 -11.35685010 + E(BST): -11.53111607 -11.45094944 -11.41096783 -11.38212452 -11.37938726 -11.37089801 -11.37086211 -11.37081508 -11.36060768 -11.35672602 + + + + + =================================================================== + BST Iteration: 43 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6171 → 1176 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.246203 seconds (243.19 k allocations: 131.191 MiB) + Compute : 0.011026 seconds (43.56 k allocations: 13.439 MiB) + Root Energy S2 + 1 -11.53111508 0.00000087 + 2 -11.45094810 2.00000017 + 3 -11.41096573 1.99999957 + 4 -11.38212187 2.00000014 + 5 -11.37938446 0.00002615 + 6 -11.37089508 0.06028025 + 7 -11.37085898 2.00019803 + 8 -11.37081231 5.93991691 + 9 -11.36060495 2.00000017 + 10 -11.35672315 2.00000017 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.400381 seconds (663.40 k allocations: 1.374 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13385 → 13217 + Iter: 2 13217 → 13217 + Compute Compressed FOIS: 1.418356 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.418356 seconds + + Compute PT1 wavefunction. Reference space dim: 1176 + + |...................................BST-PT2............................................ + Length of input FOIS: 13217 + Compute : 0.778522 seconds 6.34e-01 Gb + Compute : 0.004569 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00040941 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000391 + State 6: E(PT2) corr: -0.00000308 + State 7: E(PT2) corr: -0.00000363 + State 8: E(PT2) corr: -0.00000284 + State 9: E(PT2) corr: -0.00000266 + State 10: E(PT2) corr: -0.00031529 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094810 -11.45094933 + 3 -11.41096573 -11.41137514 + 4 -11.38212187 -11.38212428 + 5 -11.37938446 -11.37938837 + 6 -11.37089508 -11.37089816 + 7 -11.37085898 -11.37086261 + 8 -11.37081231 -11.37081515 + 9 -11.36060495 -11.36060761 + 10 -11.35672315 -11.35703844 + ......................................................................................| + Total time spent building PT1: 1.177576 seconds + FOIS compressed from: 13217 → 13132 (thresh_foi = 1.0e-05) + + Variational space increased from: 1176 → 6245 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017737 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6245 + Cache Hamiltonian: 1.112369 seconds (106.90 k allocations: 1.038 GiB, 21.12% gc time) + Iter: 1 SS: 10 E: -11.53111607 -11.45094944 -11.41131286 -11.38212453 -11.37938795 -11.37089823 -11.37086250 -11.37081525 -11.36060778 -11.35690879 R: 2.0e-05 1.7e-05 9.5e-04 2.3e-05 3.3e-05 2.8e-05 2.5e-05 2.7e-05 2.6e-05 5.2e-04 LinDep: 1.9e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094944* -11.41131898 -11.38212453* -11.37938796 -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691157 R: 1.8e-06* 3.4e-06* 3.1e-04 4.0e-06* 1.8e-05 3.4e-06* 4.2e-06* 3.9e-06* 4.3e-06* 2.3e-04 LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111607* -11.45094944* -11.41131918 -11.38212453* -11.37938796 -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691170 R: 2.8e-07* 7.8e-07* 8.1e-05 1.0e-06* 1.7e-05 2.0e-06* 2.4e-06* 1.5e-06* 1.6e-06* 7.8e-05 LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094944* -11.41131920 -11.38212453* -11.37938796* -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691173 R: 5.8e-08* 2.6e-07* 4.1e-05 6.6e-07* 6.2e-06* 9.3e-07* 1.2e-06* 6.6e-07* 1.3e-06* 5.6e-05 LinDep: 7.8e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094944* -11.41131921 -11.38212453* -11.37938796* -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691174 R: 1.7e-08* 1.0e-07* 2.3e-05 5.0e-07* 2.3e-06* 5.5e-07* 8.8e-07* 3.9e-07* 1.0e-06* 4.7e-05 LinDep: 2.0e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094944* -11.41131921 -11.38212453* -11.37938796* -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691176 R: 6.1e-09* 3.7e-08* 1.3e-05 2.9e-07* 1.3e-06* 3.7e-07* 5.7e-07* 2.4e-07* 7.0e-07* 5.0e-05 LinDep: 5.6e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094944* -11.41131921* -11.38212453* -11.37938796* -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691177 R: 1.8e-09* 1.5e-08* 5.3e-06* 1.5e-07* 8.8e-07* 1.6e-07* 2.8e-07* 1.0e-07* 4.9e-07* 3.4e-05 LinDep: 1.9e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094944* -11.41131921* -11.38212453* -11.37938796* -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691178 R: 5.7e-10* 6.0e-09* 2.1e-06* 6.6e-08* 5.5e-07* 9.9e-08* 1.4e-07* 6.2e-08* 4.0e-07* 2.6e-05 LinDep: 2.2e-16* + Iter: 9 SS: 90 E: -11.53111607* -11.45094944* -11.41131921* -11.38212453* -11.37938796* -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691178 R: 2.0e-10* 2.1e-09* 9.4e-07* 3.4e-08* 3.7e-07* 7.0e-08* 7.4e-08* 4.0e-08* 2.5e-07* 1.8e-05 LinDep: 2.2e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094944* -11.41131921* -11.38212453* -11.37938796* -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691179 R: 7.6e-11* 7.2e-10* 5.0e-07* 2.0e-08* 3.2e-07* 5.0e-08* 4.3e-08* 2.7e-08* 1.9e-07* 1.5e-05 LinDep: 1.4e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094944* -11.41131921* -11.38212453* -11.37938796* -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691179 R: 2.9e-11* 3.0e-10* 2.6e-07* 1.2e-08* 2.0e-07* 3.2e-08* 2.4e-08* 1.8e-08* 1.5e-07* 1.4e-05 LinDep: 6.7e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094944* -11.41131921* -11.38212453* -11.37938796* -11.37089823* -11.37086250* -11.37081525* -11.36060778* -11.35691179* R: 1.5e-11* 1.3e-10* 1.2e-07* 6.2e-09* 1.1e-07* 1.9e-08* 1.3e-08* 1.4e-08* 9.4e-08* 9.0e-06* LinDep: 3.6e-15* + Diagonalization time: 6.883362 seconds + Compute : 0.148852 seconds (48.12 k allocations: 137.506 MiB, 42.36% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094944 2.00000002 + 3 -11.41131921 1.99999938 + 4 -11.38212453 2.00000004 + 5 -11.37938796 0.00002282 + 6 -11.37089823 0.05765606 + 7 -11.37086250 2.00019215 + 8 -11.37081525 5.94253566 + 9 -11.36060778 2.00000006 + 10 -11.35691179 1.99999994 + ==================================================================| + E(Reference): -11.53111508 -11.45094810 -11.41096573 -11.38212187 -11.37938446 -11.37089508 -11.37085898 -11.37081231 -11.36060495 -11.35672315 + E(PT2): -11.53111600 -11.45094933 -11.41137514 -11.38212428 -11.37938837 -11.37089816 -11.37086261 -11.37081515 -11.36060761 -11.35703844 + E(BST): -11.53111607 -11.45094944 -11.41131921 -11.38212453 -11.37938796 -11.37089823 -11.37086250 -11.37081525 -11.36060778 -11.35691179 + + + + + =================================================================== + BST Iteration: 44 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6245 → 1176 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.421381 seconds (243.55 k allocations: 131.205 MiB, 42.80% gc time) + Compute : 0.011018 seconds (43.16 k allocations: 11.236 MiB) + Root Energy S2 + 1 -11.53111508 0.00000087 + 2 -11.45094811 2.00000017 + 3 -11.41131711 1.99999959 + 4 -11.38212188 2.00000013 + 5 -11.37938516 0.00002648 + 6 -11.37089530 0.05766312 + 7 -11.37085937 2.00019304 + 8 -11.37081248 5.94253004 + 9 -11.36060506 2.00000017 + 10 -11.35690893 2.00000017 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.356820 seconds (662.60 k allocations: 1.374 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13371 → 13217 + Iter: 2 13217 → 13217 + Compute Compressed FOIS: 1.384827 seconds 1.49e+00 Gb + Total time spent building FOIS: 1.384827 seconds + + Compute PT1 wavefunction. Reference space dim: 1176 + + |...................................BST-PT2............................................ + Length of input FOIS: 13217 + Compute : 0.682704 seconds 6.84e-01 Gb + Compute : 0.004326 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00039506 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000391 + State 6: E(PT2) corr: -0.00000307 + State 7: E(PT2) corr: -0.00000361 + State 8: E(PT2) corr: -0.00000283 + State 9: E(PT2) corr: -0.00000266 + State 10: E(PT2) corr: -0.00029122 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094811 -11.45094934 + 3 -11.41131711 -11.41171217 + 4 -11.38212188 -11.38212429 + 5 -11.37938516 -11.37938908 + 6 -11.37089530 -11.37089837 + 7 -11.37085937 -11.37086299 + 8 -11.37081248 -11.37081530 + 9 -11.36060506 -11.36060772 + 10 -11.35690893 -11.35720015 + ......................................................................................| + Total time spent building PT1: 0.957146 seconds + FOIS compressed from: 13217 → 13091 (thresh_foi = 1.0e-05) + + Variational space increased from: 1176 → 6246 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018310 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6246 + Cache Hamiltonian: 0.881829 seconds (106.86 k allocations: 1.039 GiB, 19.39% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094945 -11.41167199 -11.38212454 -11.37938866 -11.37089845* -11.37086288 -11.37081541* -11.36060789 -11.35709023 R: 1.3e-06* 1.7e-05 2.9e-03 3.7e-05 1.6e-05 3.5e-06* 2.6e-05 3.1e-06* 5.8e-05 2.2e-03 LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094945* -11.41172366 -11.38212455* -11.37938866 -11.37089845* -11.37086289* -11.37081541* -11.36060792 -11.35713926 R: 1.5e-07* 2.2e-06* 4.9e-04 7.8e-06* 1.1e-05 1.9e-06* 6.3e-06* 1.5e-06* 1.4e-05 5.6e-04 LinDep: 3.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094945* -11.41172491 -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714185 R: 3.3e-08* 5.1e-07* 1.6e-04 3.4e-06* 3.6e-06* 8.4e-07* 3.3e-06* 6.4e-07* 7.3e-06* 3.7e-04 LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094945* -11.41172498 -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714242 R: 8.7e-09* 1.3e-07* 4.3e-05 1.1e-06* 2.3e-06* 6.6e-07* 1.4e-06* 4.6e-07* 3.0e-06* 1.7e-04 LinDep: 1.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094945* -11.41172498 -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714253 R: 3.0e-09* 4.0e-08* 1.6e-05 3.9e-07* 1.3e-06* 3.4e-07* 5.9e-07* 2.3e-07* 1.4e-06* 7.5e-05 LinDep: 5.6e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094945* -11.41172498* -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714256 R: 1.0e-09* 1.5e-08* 6.4e-06* 1.6e-07* 7.1e-07* 1.6e-07* 3.0e-07* 1.1e-07* 9.2e-07* 5.1e-05 LinDep: 4.7e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094945* -11.41172498* -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714258 R: 3.5e-10* 7.0e-09* 2.1e-06* 7.3e-08* 5.0e-07* 9.9e-08* 1.3e-07* 6.3e-08* 5.0e-07* 2.9e-05 LinDep: 5.3e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094945* -11.41172498* -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714258 R: 1.3e-10* 3.2e-09* 9.6e-07* 4.1e-08* 4.3e-07* 7.8e-08* 7.9e-08* 4.3e-08* 3.6e-07* 2.2e-05 LinDep: 9.7e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094945* -11.41172498* -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714258 R: 4.4e-11* 1.5e-09* 5.3e-07* 2.7e-08* 2.9e-07* 5.2e-08* 4.9e-08* 2.8e-08* 2.8e-07* 1.6e-05 LinDep: 8.3e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094945* -11.41172498* -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714259 R: 1.8e-11* 6.3e-10* 2.4e-07* 1.6e-08* 1.6e-07* 2.9e-08* 2.8e-08* 1.9e-08* 2.5e-07* 1.5e-05 LinDep: 1.0e-14* + Iter: 11 SS: 110 E: -11.53111607* -11.45094945* -11.41172498* -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714259 R: 1.3e-11* 2.4e-10* 1.1e-07* 8.2e-09* 8.2e-08* 1.7e-08* 1.5e-08* 1.5e-08* 1.8e-07* 1.2e-05 LinDep: 1.2e-14* + Iter: 12 SS: 120 E: -11.53111607* -11.45094945* -11.41172498* -11.38212455* -11.37938866* -11.37089845* -11.37086289* -11.37081541* -11.36060793* -11.35714259* R: 1.3e-11* 8.2e-11* 4.8e-08* 3.6e-09* 3.1e-08* 1.3e-08* 1.1e-08* 1.3e-08* 1.1e-07* 7.9e-06* LinDep: 8.7e-15* + Diagonalization time: 5.430275 seconds + Compute : 0.112694 seconds (47.64 k allocations: 123.636 MiB, 14.08% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094945 2.00000002 + 3 -11.41172498 1.99999935 + 4 -11.38212455 2.00000004 + 5 -11.37938866 0.00002289 + 6 -11.37089845 0.05488438 + 7 -11.37086289 2.00018719 + 8 -11.37081541 5.94530341 + 9 -11.36060793 2.00000006 + 10 -11.35714259 1.99999992 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.41131711 -11.38212188 -11.37938516 -11.37089530 -11.37085937 -11.37081248 -11.36060506 -11.35690893 + E(PT2): -11.53111600 -11.45094934 -11.41171217 -11.38212429 -11.37938908 -11.37089837 -11.37086299 -11.37081530 -11.36060772 -11.35720015 + E(BST): -11.53111607 -11.45094945 -11.41172498 -11.38212455 -11.37938866 -11.37089845 -11.37086289 -11.37081541 -11.36060793 -11.35714259 + + + + + =================================================================== + BST Iteration: 45 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6246 → 1159 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.408786 seconds (242.94 k allocations: 129.069 MiB, 3.62% gc time) + Compute : 0.011665 seconds (43.26 k allocations: 12.578 MiB) + Root Energy S2 + 1 -11.53111508 0.00000086 + 2 -11.45094811 2.00000017 + 3 -11.41172284 1.99999956 + 4 -11.38212191 2.00000013 + 5 -11.37938559 0.00002654 + 6 -11.37089552 0.05489145 + 7 -11.37085976 2.00018810 + 8 -11.37081264 5.94529776 + 9 -11.36060521 2.00000016 + 10 -11.35713969 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.658546 seconds (662.71 k allocations: 1.362 GiB, 14.60% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13327 → 13217 + Iter: 2 13217 → 13217 + Compute Compressed FOIS: 1.676045 seconds 1.48e+00 Gb + Total time spent building FOIS: 1.676045 seconds + + Compute PT1 wavefunction. Reference space dim: 1159 + + |...................................BST-PT2............................................ + Length of input FOIS: 13217 + Compute : 0.707017 seconds 6.75e-01 Gb + Compute : 0.004272 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000122 + State 3: E(PT2) corr: -0.00041136 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000419 + State 6: E(PT2) corr: -0.00000306 + State 7: E(PT2) corr: -0.00000361 + State 8: E(PT2) corr: -0.00000281 + State 9: E(PT2) corr: -0.00000274 + State 10: E(PT2) corr: -0.00034643 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094811 -11.45094934 + 3 -11.41172284 -11.41213420 + 4 -11.38212191 -11.38212431 + 5 -11.37938559 -11.37938978 + 6 -11.37089552 -11.37089858 + 7 -11.37085976 -11.37086337 + 8 -11.37081264 -11.37081545 + 9 -11.36060521 -11.36060796 + 10 -11.35713969 -11.35748612 + ......................................................................................| + Total time spent building PT1: 0.981361 seconds + FOIS compressed from: 13217 → 13111 (thresh_foi = 1.0e-05) + + Variational space increased from: 1159 → 6171 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017731 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6171 + Cache Hamiltonian: 0.837303 seconds (107.75 k allocations: 1.020 GiB, 17.57% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094945* -11.41209551 -11.38212457* -11.37938936 -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736822 R: 2.6e-06* 3.5e-06* 1.0e-03 5.2e-06* 1.7e-05 5.6e-06* 6.0e-06* 5.5e-06* 6.1e-06* 2.2e-04 LinDep: 1.0e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094945* -11.41210270 -11.38212457* -11.37938936 -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736866 R: 3.8e-07* 1.0e-06* 2.4e-04 3.3e-06* 2.3e-05 2.5e-06* 3.6e-06* 1.9e-06* 2.7e-06* 1.0e-04 LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094945* -11.41210292 -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736871 R: 8.7e-08* 4.3e-07* 1.0e-04 1.4e-06* 6.8e-06* 1.1e-06* 1.7e-06* 7.9e-07* 1.7e-06* 7.0e-05 LinDep: 2.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094945* -11.41210296 -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736875 R: 2.5e-08* 1.7e-07* 4.9e-05 5.1e-07* 2.9e-06* 6.0e-07* 1.0e-06* 3.8e-07* 1.5e-06* 7.1e-05 LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094945* -11.41210296 -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736877 R: 9.0e-09* 5.8e-08* 1.8e-05 2.1e-07* 1.8e-06* 4.4e-07* 5.9e-07* 2.7e-07* 1.5e-06* 4.9e-05 LinDep: 2.4e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094945* -11.41210296* -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736878 R: 2.8e-09* 2.0e-08* 7.3e-06* 9.8e-08* 1.1e-06* 2.4e-07* 3.1e-07* 1.3e-07* 1.1e-06* 3.7e-05 LinDep: 1.6e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094945* -11.41210296* -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736879 R: 8.9e-10* 7.2e-09* 3.3e-06* 4.2e-08* 6.3e-07* 1.5e-07* 1.6e-07* 7.2e-08* 6.0e-07* 2.2e-05 LinDep: 2.8e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094945* -11.41210296* -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736879 R: 3.3e-10* 2.9e-09* 1.7e-06* 1.9e-08* 4.7e-07* 8.7e-08* 8.2e-08* 4.2e-08* 4.2e-07* 1.5e-05 LinDep: 1.1e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094945* -11.41210296* -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736879 R: 1.2e-10* 1.3e-09* 1.1e-06* 1.1e-08* 3.7e-07* 6.0e-08* 5.5e-08* 2.9e-08* 4.1e-07* 1.8e-05 LinDep: 1.0e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094945* -11.41210296* -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736880 R: 4.5e-11* 5.6e-10* 5.8e-07* 7.4e-09* 2.5e-07* 4.4e-08* 4.7e-08* 2.4e-08* 4.1e-07* 2.3e-05 LinDep: 5.4e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094945* -11.41210296* -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736880 R: 1.8e-11* 2.3e-10* 2.6e-07* 5.3e-09* 1.5e-07* 3.4e-08* 3.6e-08* 2.1e-08* 2.0e-07* 1.1e-05 LinDep: 2.7e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094945* -11.41210296* -11.38212457* -11.37938936* -11.37089866* -11.37086327* -11.37081556* -11.36060809* -11.35736880* R: 1.4e-11* 1.0e-10* 1.3e-07* 3.2e-09* 7.4e-08* 2.9e-08* 3.4e-08* 2.1e-08* 1.0e-07* 5.4e-06* LinDep: 1.2e-14* + Diagonalization time: 6.417731 seconds + Compute : 0.451735 seconds (49.73 k allocations: 156.894 MiB, 72.08% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094945 2.00000002 + 3 -11.41210296 1.99999936 + 4 -11.38212457 2.00000004 + 5 -11.37938936 0.00002291 + 6 -11.37089866 0.05258515 + 7 -11.37086327 2.00018064 + 8 -11.37081556 5.94760140 + 9 -11.36060809 2.00000006 + 10 -11.35736880 1.99999993 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.41172284 -11.38212191 -11.37938559 -11.37089552 -11.37085976 -11.37081264 -11.36060521 -11.35713969 + E(PT2): -11.53111600 -11.45094934 -11.41213420 -11.38212431 -11.37938978 -11.37089858 -11.37086337 -11.37081545 -11.36060796 -11.35748612 + E(BST): -11.53111607 -11.45094945 -11.41210296 -11.38212457 -11.37938936 -11.37089866 -11.37086327 -11.37081556 -11.36060809 -11.35736880 + + + + + =================================================================== + BST Iteration: 46 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6171 → 1159 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.400103 seconds (243.50 k allocations: 129.095 MiB, 40.42% gc time) + Compute : 0.012009 seconds (43.31 k allocations: 12.561 MiB) + Root Energy S2 + 1 -11.53111508 0.00000086 + 2 -11.45094813 2.00000017 + 3 -11.41210083 1.99999957 + 4 -11.38212195 2.00000013 + 5 -11.37938630 0.00002656 + 6 -11.37089573 0.05259225 + 7 -11.37086014 2.00018150 + 8 -11.37081280 5.94759575 + 9 -11.36060541 2.00000016 + 10 -11.35736587 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.293862 seconds (660.72 k allocations: 1.318 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13327 → 13217 + Iter: 2 13217 → 13217 + Compute Compressed FOIS: 1.310761 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.310761 seconds + + Compute PT1 wavefunction. Reference space dim: 1159 + + |...................................BST-PT2............................................ + Length of input FOIS: 13217 + Compute : 0.644782 seconds 6.75e-01 Gb + Compute : 0.004306 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000121 + State 3: E(PT2) corr: -0.00039782 + State 4: E(PT2) corr: -0.00000237 + State 5: E(PT2) corr: -0.00000420 + State 6: E(PT2) corr: -0.00000305 + State 7: E(PT2) corr: -0.00000358 + State 8: E(PT2) corr: -0.00000280 + State 9: E(PT2) corr: -0.00000269 + State 10: E(PT2) corr: -0.00029714 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094934 + 3 -11.41210083 -11.41249865 + 4 -11.38212195 -11.38212432 + 5 -11.37938630 -11.37939049 + 6 -11.37089573 -11.37089878 + 7 -11.37086014 -11.37086373 + 8 -11.37081280 -11.37081560 + 9 -11.36060541 -11.36060811 + 10 -11.35736587 -11.35766302 + ......................................................................................| + Total time spent building PT1: 0.905541 seconds + FOIS compressed from: 13217 → 13089 (thresh_foi = 1.0e-05) + + Variational space increased from: 1159 → 6139 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017648 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6139 + Cache Hamiltonian: 1.090705 seconds (103.63 k allocations: 977.852 MiB, 16.96% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094945 -11.41248092 -11.38212457 -11.37939007 -11.37089886* -11.37086364 -11.37081571* -11.36060825 -11.35757179 R: 1.7e-06* 1.5e-05 3.2e-03 4.0e-05 1.6e-05 4.4e-06* 3.1e-05 4.0e-06* 6.8e-05 2.1e-03 LinDep: 2.4e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094945* -11.41254296 -11.38212459* -11.37939007 -11.37089886* -11.37086365* -11.37081571* -11.36060830 -11.35761558 R: 2.9e-07* 2.0e-06* 4.6e-04 7.7e-06* 2.0e-05 2.3e-06* 6.9e-06* 1.8e-06* 1.5e-05 4.7e-04 LinDep: 5.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094945* -11.41254414 -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761714 R: 6.8e-08* 6.5e-07* 1.9e-04 3.6e-06* 4.9e-06* 9.6e-07* 3.5e-06* 7.2e-07* 7.6e-06* 2.9e-04 LinDep: 4.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094945* -11.41254426 -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761767 R: 1.8e-08* 2.8e-07* 7.6e-05 2.1e-06* 2.7e-06* 6.2e-07* 2.2e-06* 4.3e-07* 5.4e-06* 2.2e-04 LinDep: 2.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094945* -11.41254428 -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761796 R: 5.2e-09* 1.0e-07* 3.0e-05 9.7e-07* 1.8e-06* 4.2e-07* 1.2e-06* 2.6e-07* 3.2e-06* 1.3e-04 LinDep: 7.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094945* -11.41254428* -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761804 R: 1.8e-09* 2.8e-08* 8.5e-06* 2.8e-07* 9.2e-07* 2.1e-07* 3.9e-07* 1.2e-07* 1.2e-06* 5.3e-05 LinDep: 1.2e-14* + Iter: 7 SS: 70 E: -11.53111607* -11.45094945* -11.41254428* -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761805 R: 6.1e-10* 1.2e-08* 2.5e-06* 1.1e-07* 5.6e-07* 1.2e-07* 1.5e-07* 6.8e-08* 5.7e-07* 2.7e-05 LinDep: 4.2e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094945* -11.41254428* -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761805 R: 2.2e-10* 5.5e-09* 1.1e-06* 6.4e-08* 4.7e-07* 7.8e-08* 8.3e-08* 4.0e-08* 4.2e-07* 2.0e-05 LinDep: 9.5e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094945* -11.41254428* -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761806 R: 7.6e-11* 2.3e-09* 4.2e-07* 3.2e-08* 3.4e-07* 5.9e-08* 4.6e-08* 2.9e-08* 2.8e-07* 1.4e-05 LinDep: 5.3e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094945* -11.41254428* -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761806 R: 3.0e-11* 1.1e-09* 2.0e-07* 1.9e-08* 2.3e-07* 4.2e-08* 3.1e-08* 2.1e-08* 2.2e-07* 1.1e-05 LinDep: 9.8e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094945* -11.41254428* -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761806 R: 1.5e-11* 4.7e-10* 1.2e-07* 1.3e-08* 1.4e-07* 3.1e-08* 2.5e-08* 1.9e-08* 2.2e-07* 1.1e-05 LinDep: 4.3e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094945* -11.41254428* -11.38212459* -11.37939007* -11.37089886* -11.37086365* -11.37081571* -11.36060830* -11.35761806* R: 1.3e-11* 1.9e-10* 5.2e-08* 7.3e-09* 6.7e-08* 2.4e-08* 2.2e-08* 2.0e-08* 1.8e-07* 9.4e-06* LinDep: 6.7e-15* + Diagonalization time: 6.235643 seconds + Compute : 0.598313 seconds (49.66 k allocations: 155.357 MiB, 84.18% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094945 2.00000002 + 3 -11.41254428 1.99999935 + 4 -11.38212459 2.00000004 + 5 -11.37939007 0.00002332 + 6 -11.37089886 0.05044008 + 7 -11.37086365 2.00017807 + 8 -11.37081571 5.94974078 + 9 -11.36060830 2.00000006 + 10 -11.35761806 1.99999993 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.41210083 -11.38212195 -11.37938630 -11.37089573 -11.37086014 -11.37081280 -11.36060541 -11.35736587 + E(PT2): -11.53111600 -11.45094934 -11.41249865 -11.38212432 -11.37939049 -11.37089878 -11.37086373 -11.37081560 -11.36060811 -11.35766302 + E(BST): -11.53111607 -11.45094945 -11.41254428 -11.38212459 -11.37939007 -11.37089886 -11.37086365 -11.37081571 -11.36060830 -11.35761806 + + + + + =================================================================== + BST Iteration: 47 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6139 → 1159 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.256173 seconds (244.66 k allocations: 129.144 MiB) + Compute : 0.013625 seconds (43.51 k allocations: 13.158 MiB) + Root Energy S2 + 1 -11.53111508 0.00000085 + 2 -11.45094813 2.00000017 + 3 -11.41254216 1.99999956 + 4 -11.38212200 2.00000013 + 5 -11.37938701 0.00002696 + 6 -11.37089594 0.05044719 + 7 -11.37086052 2.00017893 + 8 -11.37081296 5.94973508 + 9 -11.36060563 2.00000016 + 10 -11.35761510 2.00000015 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.547034 seconds (662.86 k allocations: 1.362 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13327 → 13217 + Iter: 2 13217 → 13217 + Compute Compressed FOIS: 1.563644 seconds 1.48e+00 Gb + Total time spent building FOIS: 1.563644 seconds + + Compute PT1 wavefunction. Reference space dim: 1159 + + |...................................BST-PT2............................................ + Length of input FOIS: 13217 + Compute : 0.766026 seconds 6.75e-01 Gb + Compute : 0.006467 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000121 + State 3: E(PT2) corr: -0.00041558 + State 4: E(PT2) corr: -0.00000235 + State 5: E(PT2) corr: -0.00000420 + State 6: E(PT2) corr: -0.00000304 + State 7: E(PT2) corr: -0.00000358 + State 8: E(PT2) corr: -0.00000278 + State 9: E(PT2) corr: -0.00000284 + State 10: E(PT2) corr: -0.00035879 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094934 + 3 -11.41254216 -11.41295775 + 4 -11.38212200 -11.38212435 + 5 -11.37938701 -11.37939121 + 6 -11.37089594 -11.37089898 + 7 -11.37086052 -11.37086410 + 8 -11.37081296 -11.37081574 + 9 -11.36060563 -11.36060848 + 10 -11.35761510 -11.35797388 + ......................................................................................| + Total time spent building PT1: 1.035928 seconds + FOIS compressed from: 13217 → 13089 (thresh_foi = 1.0e-05) + + Variational space increased from: 1159 → 6206 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017671 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6206 + Cache Hamiltonian: 0.898862 seconds (106.99 k allocations: 1.022 GiB, 17.50% gc time) + Iter: 1 SS: 10 E: -11.53111607 -11.45094945 -11.41293698 -11.38212460 -11.37939078 -11.37089906 -11.37086402 -11.37081586 -11.36060856 -11.35786483 R: 1.3e-05 1.6e-05 1.6e-03 1.8e-05 3.9e-05 3.7e-05 2.2e-05 2.6e-05 2.0e-05 5.1e-04 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094945* -11.41295475 -11.38212460* -11.37939078 -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786740 R: 1.6e-06* 1.7e-06* 3.6e-04 4.1e-06* 1.8e-05 5.7e-06* 4.5e-06* 4.3e-06* 5.8e-06* 1.8e-04 LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094945* -11.41295528 -11.38212460* -11.37939078 -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786759 R: 3.1e-07* 4.1e-07* 2.1e-04 2.3e-06* 1.7e-05 1.8e-06* 2.7e-06* 1.3e-06* 4.1e-06* 1.3e-04 LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094945* -11.41295539 -11.38212460* -11.37939078* -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786764 R: 9.1e-08* 1.8e-07* 5.3e-05 7.5e-07* 3.8e-06* 8.2e-07* 1.1e-06* 5.5e-07* 2.7e-06* 5.5e-05 LinDep: 3.3e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094945* -11.41295539 -11.38212460* -11.37939078* -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786766 R: 2.6e-08* 7.8e-08* 2.3e-05 2.7e-07* 2.2e-06* 4.5e-07* 6.3e-07* 2.9e-07* 2.3e-06* 4.6e-05 LinDep: 3.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094945* -11.41295540* -11.38212460* -11.37939078* -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786767 R: 8.3e-09* 2.7e-08* 9.8e-06* 1.4e-07* 1.5e-06* 3.2e-07* 4.2e-07* 1.9e-07* 1.5e-06* 3.9e-05 LinDep: 3.6e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094945* -11.41295540* -11.38212460* -11.37939078* -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786768 R: 2.8e-09* 9.7e-09* 4.4e-06* 7.3e-08* 7.7e-07* 1.8e-07* 2.2e-07* 1.0e-07* 9.7e-07* 3.0e-05 LinDep: 2.2e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094945* -11.41295540* -11.38212460* -11.37939078* -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786768 R: 9.0e-10* 4.6e-09* 2.1e-06* 3.2e-08* 5.2e-07* 1.2e-07* 1.1e-07* 5.1e-08* 6.2e-07* 2.0e-05 LinDep: 1.6e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094945* -11.41295540* -11.38212460* -11.37939078* -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786768 R: 2.8e-10* 2.2e-09* 1.4e-06* 1.9e-08* 4.1e-07* 8.8e-08* 6.2e-08* 3.7e-08* 4.4e-07* 1.5e-05 LinDep: 2.2e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094945* -11.41295540* -11.38212460* -11.37939078* -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786768 R: 1.1e-10* 1.0e-09* 7.9e-07* 1.2e-08* 3.0e-07* 5.5e-08* 4.3e-08* 2.5e-08* 4.6e-07* 1.9e-05 LinDep: 9.8e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094945* -11.41295540* -11.38212460* -11.37939078* -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786769 R: 5.0e-11* 4.5e-10* 3.7e-07* 6.1e-09* 2.0e-07* 3.9e-08* 2.8e-08* 1.9e-08* 3.3e-07* 1.5e-05 LinDep: 2.0e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094945* -11.41295540* -11.38212460* -11.37939078* -11.37089907* -11.37086402* -11.37081586* -11.36060856* -11.35786769* R: 1.9e-11* 1.8e-10* 1.6e-07* 2.8e-09* 1.2e-07* 2.6e-08* 1.6e-08* 1.6e-08* 1.6e-07* 8.7e-06* LinDep: 3.3e-16* + Diagonalization time: 6.835034 seconds + Compute : 0.145313 seconds (50.06 k allocations: 158.476 MiB, 45.10% gc time) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094945 2.00000002 + 3 -11.41295540 1.99999935 + 4 -11.38212460 2.00000004 + 5 -11.37939078 0.00002331 + 6 -11.37089907 0.04789535 + 7 -11.37086402 2.00017639 + 8 -11.37081586 5.95227981 + 9 -11.36060856 2.00000005 + 10 -11.35786769 1.99999994 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.41254216 -11.38212200 -11.37938701 -11.37089594 -11.37086052 -11.37081296 -11.36060563 -11.35761510 + E(PT2): -11.53111600 -11.45094934 -11.41295775 -11.38212435 -11.37939121 -11.37089898 -11.37086410 -11.37081574 -11.36060848 -11.35797388 + E(BST): -11.53111607 -11.45094945 -11.41295540 -11.38212460 -11.37939078 -11.37089907 -11.37086402 -11.37081586 -11.36060856 -11.35786769 + + + + + =================================================================== + BST Iteration: 48 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6206 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.448434 seconds (243.70 k allocations: 127.016 MiB, 43.27% gc time) + Compute : 0.011011 seconds (43.52 k allocations: 12.890 MiB) + Root Energy S2 + 1 -11.53111508 0.00000086 + 2 -11.45094810 2.00000017 + 3 -11.41295328 1.99999957 + 4 -11.38212194 2.00000013 + 5 -11.37938772 0.00002692 + 6 -11.37089614 0.04790208 + 7 -11.37086089 2.00017725 + 8 -11.37081310 5.95227404 + 9 -11.36060578 2.00000016 + 10 -11.35786464 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.301652 seconds (662.73 k allocations: 1.351 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13327 → 13197 + Iter: 2 13197 → 13197 + Compute Compressed FOIS: 1.318569 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.318569 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13197 + Compute : 0.673612 seconds 6.63e-01 Gb + Compute : 0.004272 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00040037 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000421 + State 6: E(PT2) corr: -0.00000304 + State 7: E(PT2) corr: -0.00000356 + State 8: E(PT2) corr: -0.00000279 + State 9: E(PT2) corr: -0.00000292 + State 10: E(PT2) corr: -0.00029862 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094810 -11.45094934 + 3 -11.41295328 -11.41335365 + 4 -11.38212194 -11.38212436 + 5 -11.37938772 -11.37939193 + 6 -11.37089614 -11.37089918 + 7 -11.37086089 -11.37086444 + 8 -11.37081310 -11.37081588 + 9 -11.36060578 -11.36060870 + 10 -11.35786464 -11.35816326 + ......................................................................................| + Total time spent building PT1: 0.926715 seconds + FOIS compressed from: 13197 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6138 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017359 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6138 + Cache Hamiltonian: 0.858276 seconds (97.34 k allocations: 816.908 MiB, 18.60% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094945* -11.41329154 -11.38212461* -11.37939149 -11.37089927* -11.37086437* -11.37081600* -11.36060877 -11.35804458 R: 1.8e-06* 2.0e-06* 1.2e-03 2.7e-06* 1.6e-05 5.6e-06* 6.2e-06* 4.9e-06* 1.4e-05 5.7e-04 LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094945* -11.41330056 -11.38212461* -11.37939149 -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804778 R: 3.5e-07* 7.4e-07* 1.8e-04 7.9e-07* 1.7e-05 3.3e-06* 4.0e-06* 2.6e-06* 2.7e-06* 1.2e-04 LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094945* -11.41330067 -11.38212461* -11.37939150* -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804785 R: 1.2e-07* 3.6e-07* 7.2e-05 5.4e-07* 5.0e-06* 1.5e-06* 2.0e-06* 1.2e-06* 2.4e-06* 7.3e-05 LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094945* -11.41330068 -11.38212461* -11.37939150* -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804787 R: 3.6e-08* 1.3e-07* 2.8e-05 4.2e-07* 2.8e-06* 9.7e-07* 1.3e-06* 7.6e-07* 2.0e-06* 4.9e-05 LinDep: 4.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094945* -11.41330069 -11.38212461* -11.37939150* -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804789 R: 9.9e-09* 4.2e-08* 1.6e-05 2.6e-07* 1.8e-06* 5.0e-07* 6.5e-07* 3.7e-07* 1.3e-06* 4.1e-05 LinDep: 1.1e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094945* -11.41330069* -11.38212461* -11.37939150* -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804790 R: 2.7e-09* 1.7e-08* 6.8e-06* 1.3e-07* 9.5e-07* 3.0e-07* 3.6e-07* 1.9e-07* 8.1e-07* 3.1e-05 LinDep: 2.7e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094945* -11.41330069* -11.38212461* -11.37939150* -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804790 R: 9.6e-10* 7.0e-09* 2.4e-06* 5.7e-08* 5.8e-07* 1.7e-07* 1.8e-07* 1.0e-07* 5.2e-07* 2.0e-05 LinDep: 1.8e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094945* -11.41330069* -11.38212461* -11.37939150* -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804790 R: 3.3e-10* 2.2e-09* 1.1e-06* 2.6e-08* 4.6e-07* 1.1e-07* 1.0e-07* 6.8e-08* 3.9e-07* 1.5e-05 LinDep: 3.8e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094945* -11.41330069* -11.38212461* -11.37939150* -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804790 R: 1.2e-10* 8.2e-10* 6.4e-07* 1.5e-08* 3.5e-07* 7.2e-08* 6.6e-08* 4.5e-08* 2.4e-07* 1.0e-05 LinDep: 9.1e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094945* -11.41330069* -11.38212461* -11.37939150* -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804791 R: 4.9e-11* 3.5e-10* 3.9e-07* 1.1e-08* 2.4e-07* 4.5e-08* 3.7e-08* 2.3e-08* 2.3e-07* 1.1e-05 LinDep: 4.0e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094945* -11.41330069* -11.38212461* -11.37939150* -11.37089927* -11.37086437* -11.37081600* -11.36060877* -11.35804791* R: 2.0e-11* 1.5e-10* 1.9e-07* 6.4e-09* 1.4e-07* 2.8e-08* 2.1e-08* 1.4e-08* 1.3e-07* 6.5e-06* LinDep: 7.5e-15* + Diagonalization time: 6.002559 seconds + Compute : 0.196335 seconds (49.18 k allocations: 155.284 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094945 2.00000002 + 3 -11.41330069 1.99999937 + 4 -11.38212461 2.00000004 + 5 -11.37939150 0.00002323 + 6 -11.37089927 0.04582150 + 7 -11.37086437 2.00017122 + 8 -11.37081600 5.95435073 + 9 -11.36060877 2.00000005 + 10 -11.35804791 1.99999994 + ==================================================================| + E(Reference): -11.53111508 -11.45094810 -11.41295328 -11.38212194 -11.37938772 -11.37089614 -11.37086089 -11.37081310 -11.36060578 -11.35786464 + E(PT2): -11.53111600 -11.45094934 -11.41335365 -11.38212436 -11.37939193 -11.37089918 -11.37086444 -11.37081588 -11.36060870 -11.35816326 + E(BST): -11.53111607 -11.45094945 -11.41330069 -11.38212461 -11.37939150 -11.37089927 -11.37086437 -11.37081600 -11.36060877 -11.35804791 + + + + + =================================================================== + BST Iteration: 49 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6138 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.283133 seconds (243.05 k allocations: 126.998 MiB) + Compute : 0.012342 seconds (43.58 k allocations: 12.892 MiB) + Root Energy S2 + 1 -11.53111508 0.00000086 + 2 -11.45094811 2.00000017 + 3 -11.41329858 1.99999958 + 4 -11.38212195 2.00000013 + 5 -11.37938843 0.00002683 + 6 -11.37089635 0.04582823 + 7 -11.37086124 2.00017211 + 8 -11.37081325 5.95434496 + 9 -11.36060599 2.00000016 + 10 -11.35804491 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.811411 seconds (724.83 k allocations: 1.353 GiB, 25.54% gc time) + Now collect thread results : 0.000013 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13327 → 13197 + Iter: 2 13197 → 13197 + Compute Compressed FOIS: 1.841359 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.841359 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13197 + Compute : 0.818086 seconds 6.63e-01 Gb + Compute : 0.004311 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00038571 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000421 + State 6: E(PT2) corr: -0.00000302 + State 7: E(PT2) corr: -0.00000354 + State 8: E(PT2) corr: -0.00000277 + State 9: E(PT2) corr: -0.00000296 + State 10: E(PT2) corr: -0.00027295 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094811 -11.45094934 + 3 -11.41329858 -11.41368429 + 4 -11.38212195 -11.38212436 + 5 -11.37938843 -11.37939265 + 6 -11.37089635 -11.37089937 + 7 -11.37086124 -11.37086478 + 8 -11.37081325 -11.37081602 + 9 -11.36060599 -11.36060895 + 10 -11.35804491 -11.35831785 + ......................................................................................| + Total time spent building PT1: 1.173141 seconds + FOIS compressed from: 13197 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6139 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018848 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6139 + Cache Hamiltonian: 0.858068 seconds (106.89 k allocations: 1.002 GiB, 16.43% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094945 -11.41364795 -11.38212462 -11.37939221 -11.37089946* -11.37086471 -11.37081614* -11.36060901 -11.35822038 R: 1.2e-06* 1.7e-05 3.3e-03 3.8e-05 1.6e-05 2.7e-06* 3.0e-05 2.3e-06* 1.0e-04 2.6e-03 LinDep: 2.8e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094946* -11.41371789 -11.38212463* -11.37939221 -11.37089946* -11.37086472* -11.37081614* -11.36060912 -11.35828488 R: 1.4e-07* 1.9e-06* 4.5e-04 6.4e-06* 1.3e-05 1.7e-06* 5.7e-06* 1.2e-06* 2.0e-05 5.0e-04 LinDep: 2.9e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094946* -11.41371895 -11.38212463* -11.37939221* -11.37089946* -11.37086472* -11.37081614* -11.36060912 -11.35828668 R: 3.2e-08* 5.0e-07* 1.6e-04 3.1e-06* 4.0e-06* 7.4e-07* 3.1e-06* 5.1e-07* 1.1e-05 3.2e-04 LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094946* -11.41371901 -11.38212463* -11.37939221* -11.37089946* -11.37086472* -11.37081614* -11.36060912* -11.35828712 R: 8.2e-09* 1.2e-07* 3.2e-05 8.6e-07* 2.5e-06* 5.5e-07* 1.1e-06* 3.4e-07* 3.9e-06* 1.2e-04 LinDep: 2.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094946* -11.41371902 -11.38212463* -11.37939221* -11.37089946* -11.37086472* -11.37081614* -11.36060912* -11.35828717 R: 2.7e-09* 4.9e-08* 1.2e-05 3.8e-07* 1.4e-06* 3.1e-07* 4.9e-07* 1.9e-07* 1.8e-06* 5.6e-05 LinDep: 1.3e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094946* -11.41371902* -11.38212463* -11.37939221* -11.37089946* -11.37086472* -11.37081614* -11.36060912* -11.35828719 R: 9.1e-10* 2.1e-08* 5.7e-06* 1.8e-07* 7.7e-07* 1.5e-07* 2.6e-07* 9.7e-08* 1.1e-06* 3.4e-05 LinDep: 4.4e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094946* -11.41371902* -11.38212463* -11.37939221* -11.37089946* -11.37086472* -11.37081614* -11.36060912* -11.35828719 R: 3.0e-10* 8.9e-09* 2.5e-06* 9.7e-08* 5.4e-07* 8.5e-08* 1.4e-07* 5.0e-08* 7.5e-07* 2.5e-05 LinDep: 5.1e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094946* -11.41371902* -11.38212463* -11.37939221* -11.37089946* -11.37086472* -11.37081614* -11.36060912* -11.35828720 R: 1.1e-10* 3.7e-09* 9.9e-07* 5.2e-08* 4.5e-07* 7.0e-08* 7.0e-08* 3.3e-08* 4.6e-07* 1.5e-05 LinDep: 3.6e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094946* -11.41371902* -11.38212463* -11.37939221* -11.37089946* -11.37086472* -11.37081614* -11.36060912* -11.35828720 R: 3.5e-11* 1.4e-09* 3.8e-07* 2.3e-08* 3.0e-07* 5.1e-08* 3.6e-08* 2.3e-08* 3.5e-07* 1.1e-05 LinDep: 4.7e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094946* -11.41371902* -11.38212463* -11.37939221* -11.37089946* -11.37086472* -11.37081614* -11.36060912* -11.35828720* R: 1.5e-11* 5.2e-10* 1.9e-07* 1.1e-08* 1.8e-07* 3.1e-08* 2.1e-08* 1.5e-08* 2.7e-07* 9.1e-06* LinDep: 5.1e-15* + Diagonalization time: 4.414071 seconds + Compute : 0.133356 seconds (49.35 k allocations: 155.346 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094946 2.00000002 + 3 -11.41371902 1.99999935 + 4 -11.38212463 2.00000004 + 5 -11.37939221 0.00002322 + 6 -11.37089946 0.04384749 + 7 -11.37086472 2.00016856 + 8 -11.37081614 5.95631942 + 9 -11.36060912 2.00000005 + 10 -11.35828720 1.99999993 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.41329858 -11.38212195 -11.37938843 -11.37089635 -11.37086124 -11.37081325 -11.36060599 -11.35804491 + E(PT2): -11.53111600 -11.45094934 -11.41368429 -11.38212436 -11.37939265 -11.37089937 -11.37086478 -11.37081602 -11.36060895 -11.35831785 + E(BST): -11.53111607 -11.45094946 -11.41371902 -11.38212463 -11.37939221 -11.37089946 -11.37086472 -11.37081614 -11.36060912 -11.35828720 + + + + + =================================================================== + BST Iteration: 50 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6139 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.241060 seconds (242.42 k allocations: 126.970 MiB) + Compute : 0.010810 seconds (43.44 k allocations: 12.887 MiB) + Root Energy S2 + 1 -11.53111509 0.00000084 + 2 -11.45094811 2.00000016 + 3 -11.41371692 1.99999956 + 4 -11.38212197 2.00000013 + 5 -11.37938915 0.00002680 + 6 -11.37089654 0.04385422 + 7 -11.37086159 2.00016947 + 8 -11.37081339 5.95631361 + 9 -11.36060633 2.00000016 + 10 -11.35828422 2.00000015 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.936886 seconds (662.15 k allocations: 1.351 GiB, 25.54% gc time) + Now collect thread results : 0.000015 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13327 → 13197 + Iter: 2 13197 → 13197 + Compute Compressed FOIS: 1.955901 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.955901 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13197 + Compute : 0.695268 seconds 6.63e-01 Gb + Compute : 0.004297 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00040338 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000422 + State 6: E(PT2) corr: -0.00000302 + State 7: E(PT2) corr: -0.00000353 + State 8: E(PT2) corr: -0.00000276 + State 9: E(PT2) corr: -0.00000331 + State 10: E(PT2) corr: -0.00033526 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094811 -11.45094935 + 3 -11.41371692 -11.41412030 + 4 -11.38212197 -11.38212439 + 5 -11.37938915 -11.37939337 + 6 -11.37089654 -11.37089956 + 7 -11.37086159 -11.37086512 + 8 -11.37081339 -11.37081615 + 9 -11.36060633 -11.36060964 + 10 -11.35828422 -11.35861948 + ......................................................................................| + Total time spent building PT1: 0.969748 seconds + FOIS compressed from: 13197 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6206 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.027248 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6206 + Cache Hamiltonian: 1.047257 seconds (107.42 k allocations: 1.022 GiB, 13.18% gc time) + Iter: 1 SS: 10 E: -11.53111607 -11.45094946 -11.41408480 -11.38212464 -11.37939293 -11.37089965 -11.37086507 -11.37081627 -11.36060959 -11.35851967 R: 1.3e-05 1.6e-05 2.7e-03 2.0e-05 3.9e-05 3.8e-05 2.4e-05 2.6e-05 4.6e-05 1.2e-03 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094946* -11.41413320 -11.38212464* -11.37939293 -11.37089966* -11.37086507* -11.37081627* -11.36060960 -11.35853359 R: 1.6e-06* 1.7e-06* 5.6e-04 4.8e-06* 1.8e-05 5.6e-06* 5.6e-06* 4.3e-06* 1.4e-05 3.5e-04 LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094946* -11.41413445 -11.38212464* -11.37939293 -11.37089966* -11.37086507* -11.37081627* -11.36060960 -11.35853435 R: 3.2e-07* 4.3e-07* 2.7e-04 2.7e-06* 1.7e-05 1.8e-06* 3.4e-06* 1.3e-06* 1.1e-05 2.6e-04 LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094946* -11.41413460 -11.38212464* -11.37939293* -11.37089966* -11.37086507* -11.37081627* -11.36060960* -11.35853457 R: 9.2e-08* 1.5e-07* 5.8e-05 9.1e-07* 3.9e-06* 8.1e-07* 1.4e-06* 5.4e-07* 6.2e-06* 1.2e-04 LinDep: 1.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094946* -11.41413461 -11.38212464* -11.37939293* -11.37089966* -11.37086507* -11.37081627* -11.36060960* -11.35853463 R: 2.6e-08* 5.7e-08* 1.5e-05 2.5e-07* 2.2e-06* 4.2e-07* 4.8e-07* 2.7e-07* 2.1e-06* 3.9e-05 LinDep: 0.0e+00* + Iter: 6 SS: 60 E: -11.53111607* -11.45094946* -11.41413461* -11.38212464* -11.37939293* -11.37089966* -11.37086507* -11.37081627* -11.36060960* -11.35853464 R: 8.3e-09* 3.1e-08* 7.5e-06* 1.3e-07* 1.5e-06* 3.1e-07* 3.7e-07* 1.8e-07* 1.1e-06* 2.4e-05 LinDep: 8.0e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094946* -11.41413461* -11.38212464* -11.37939293* -11.37089966* -11.37086507* -11.37081627* -11.36060960* -11.35853464 R: 2.8e-09* 1.6e-08* 4.0e-06* 9.0e-08* 8.0e-07* 1.8e-07* 2.6e-07* 9.8e-08* 8.5e-07* 2.1e-05 LinDep: 5.3e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094946* -11.41413461* -11.38212464* -11.37939293* -11.37089966* -11.37086507* -11.37081627* -11.36060960* -11.35853464 R: 8.9e-10* 7.3e-09* 1.9e-06* 5.2e-08* 5.3e-07* 1.2e-07* 1.7e-07* 4.7e-08* 7.2e-07* 2.0e-05 LinDep: 3.6e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094946* -11.41413461* -11.38212464* -11.37939293* -11.37089966* -11.37086507* -11.37081627* -11.36060960* -11.35853465 R: 2.8e-10* 3.8e-09* 1.0e-06* 3.7e-08* 4.2e-07* 8.8e-08* 1.4e-07* 3.7e-08* 7.0e-07* 2.0e-05 LinDep: 8.0e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094946* -11.41413461* -11.38212464* -11.37939293* -11.37089966* -11.37086507* -11.37081627* -11.36060960* -11.35853465 R: 1.1e-10* 1.5e-09* 4.8e-07* 2.0e-08* 3.1e-07* 5.7e-08* 7.7e-08* 2.9e-08* 4.1e-07* 1.2e-05 LinDep: 1.1e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094946* -11.41413461* -11.38212464* -11.37939293* -11.37089966* -11.37086507* -11.37081627* -11.36060960* -11.35853465* R: 5.1e-11* 5.7e-10* 2.1e-07* 9.8e-09* 2.1e-07* 4.1e-08* 4.1e-08* 2.4e-08* 1.7e-07* 5.1e-06* LinDep: 1.2e-14* + Diagonalization time: 4.788464 seconds + Compute : 0.148134 seconds (49.27 k allocations: 158.451 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094946 2.00000002 + 3 -11.41413461 1.99999936 + 4 -11.38212464 2.00000004 + 5 -11.37939293 0.00002319 + 6 -11.37089966 0.04201922 + 7 -11.37086507 2.00016265 + 8 -11.37081627 5.95814661 + 9 -11.36060960 2.00000005 + 10 -11.35853465 1.99999994 + ==================================================================| + E(Reference): -11.53111509 -11.45094811 -11.41371692 -11.38212197 -11.37938915 -11.37089654 -11.37086159 -11.37081339 -11.36060633 -11.35828422 + E(PT2): -11.53111600 -11.45094935 -11.41412030 -11.38212439 -11.37939337 -11.37089956 -11.37086512 -11.37081615 -11.36060964 -11.35861948 + E(BST): -11.53111607 -11.45094946 -11.41413461 -11.38212464 -11.37939293 -11.37089966 -11.37086507 -11.37081627 -11.36060960 -11.35853465 + + + + + =================================================================== + BST Iteration: 51 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6206 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.245047 seconds (242.51 k allocations: 126.971 MiB) + Compute : 0.011102 seconds (43.45 k allocations: 12.888 MiB) + Root Energy S2 + 1 -11.53111509 0.00000085 + 2 -11.45094811 2.00000017 + 3 -11.41413251 1.99999957 + 4 -11.38212199 2.00000013 + 5 -11.37938987 0.00002679 + 6 -11.37089674 0.04202595 + 7 -11.37086195 2.00016355 + 8 -11.37081353 5.95814085 + 9 -11.36060681 2.00000016 + 10 -11.35853170 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.865544 seconds (662.54 k allocations: 1.351 GiB, 26.70% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13327 → 13197 + Iter: 2 13197 → 13197 + Compute Compressed FOIS: 1.883367 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.883367 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13197 + Compute : 0.690348 seconds 6.63e-01 Gb + Compute : 0.004259 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00039292 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000422 + State 6: E(PT2) corr: -0.00000301 + State 7: E(PT2) corr: -0.00000350 + State 8: E(PT2) corr: -0.00000275 + State 9: E(PT2) corr: -0.00000332 + State 10: E(PT2) corr: -0.00028914 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094811 -11.45094935 + 3 -11.41413251 -11.41452544 + 4 -11.38212199 -11.38212440 + 5 -11.37938987 -11.37939410 + 6 -11.37089674 -11.37089974 + 7 -11.37086195 -11.37086545 + 8 -11.37081353 -11.37081628 + 9 -11.36060681 -11.36061014 + 10 -11.35853170 -11.35882085 + ......................................................................................| + Total time spent building PT1: 0.947853 seconds + FOIS compressed from: 13197 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6138 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019014 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6138 + Cache Hamiltonian: 0.968352 seconds (105.46 k allocations: 1.002 GiB, 13.77% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094946* -11.41446453 -11.38212465* -11.37939365 -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871774 R: 2.1e-06* 2.2e-06* 8.0e-04 3.1e-06* 1.7e-05 5.2e-06* 4.8e-06* 5.0e-06* 7.4e-06* 2.8e-04 LinDep: 1.1e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094946* -11.41446864 -11.38212465* -11.37939365 -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871837 R: 3.4e-07* 6.4e-07* 1.1e-04 6.3e-07* 1.8e-05 2.3e-06* 2.5e-06* 1.8e-06* 5.3e-06* 8.8e-05 LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094946* -11.41446869 -11.38212465* -11.37939365* -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871842 R: 8.9e-08* 3.2e-07* 6.2e-05 2.5e-07* 5.9e-06* 9.6e-07* 1.0e-06* 7.1e-07* 4.5e-06* 9.4e-05 LinDep: 2.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094946* -11.41446870 -11.38212465* -11.37939365* -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871850 R: 2.4e-08* 1.4e-07* 2.4e-05 1.4e-07* 3.5e-06* 6.1e-07* 6.2e-07* 4.0e-07* 4.3e-06* 9.0e-05 LinDep: 6.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094946* -11.41446870* -11.38212465* -11.37939365* -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871853 R: 7.0e-09* 5.0e-08* 7.6e-06* 9.6e-08* 1.9e-06* 4.1e-07* 4.0e-07* 2.5e-07* 1.7e-06* 3.3e-05 LinDep: 6.7e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094946* -11.41446870* -11.38212465* -11.37939366* -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871853 R: 2.3e-09* 2.0e-08* 4.1e-06* 7.0e-08* 9.9e-07* 2.3e-07* 2.1e-07* 1.2e-07* 9.0e-07* 1.7e-05 LinDep: 8.9e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094946* -11.41446870* -11.38212465* -11.37939366* -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871854 R: 7.9e-10* 6.9e-09* 2.0e-06* 4.2e-08* 6.5e-07* 1.5e-07* 1.4e-07* 7.2e-08* 6.2e-07* 1.3e-05 LinDep: 3.3e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094946* -11.41446870* -11.38212465* -11.37939366* -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871854 R: 2.4e-10* 2.2e-09* 7.2e-07* 2.1e-08* 5.2e-07* 9.3e-08* 7.7e-08* 4.2e-08* 4.5e-07* 1.1e-05 LinDep: 3.3e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094946* -11.41446870* -11.38212465* -11.37939366* -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871854 R: 8.4e-11* 7.7e-10* 3.2e-07* 1.1e-08* 3.5e-07* 6.1e-08* 5.2e-08* 3.0e-08* 3.8e-07* 1.0e-05 LinDep: 8.9e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094946* -11.41446870* -11.38212465* -11.37939366* -11.37089984* -11.37086540* -11.37081641* -11.36061005* -11.35871854* R: 3.9e-11* 2.9e-10* 1.4e-07* 6.8e-09* 2.5e-07* 4.8e-08* 3.9e-08* 2.6e-08* 2.4e-07* 6.4e-06* LinDep: 6.2e-15* + Diagonalization time: 4.823142 seconds + Compute : 0.191679 seconds (49.06 k allocations: 155.276 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094946 2.00000002 + 3 -11.41446870 1.99999937 + 4 -11.38212465 2.00000004 + 5 -11.37939366 0.00002381 + 6 -11.37089984 0.04013225 + 7 -11.37086540 2.00016232 + 8 -11.37081641 5.96002657 + 9 -11.36061005 2.00000005 + 10 -11.35871854 1.99999994 + ==================================================================| + E(Reference): -11.53111509 -11.45094811 -11.41413251 -11.38212199 -11.37938987 -11.37089674 -11.37086195 -11.37081353 -11.36060681 -11.35853170 + E(PT2): -11.53111600 -11.45094935 -11.41452544 -11.38212440 -11.37939410 -11.37089974 -11.37086545 -11.37081628 -11.36061014 -11.35882085 + E(BST): -11.53111607 -11.45094946 -11.41446870 -11.38212465 -11.37939366 -11.37089984 -11.37086540 -11.37081641 -11.36061005 -11.35871854 + + + + + =================================================================== + BST Iteration: 52 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6138 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.339767 seconds (239.08 k allocations: 71.713 MiB) + Compute : 0.011015 seconds (42.57 k allocations: 10.520 MiB) + Root Energy S2 + 1 -11.53111509 0.00000085 + 2 -11.45094811 2.00000017 + 3 -11.41446661 1.99999958 + 4 -11.38212200 2.00000013 + 5 -11.37939060 0.00002741 + 6 -11.37089693 0.04013896 + 7 -11.37086227 2.00016323 + 8 -11.37081366 5.96002084 + 9 -11.36060726 2.00000016 + 10 -11.35871563 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.878658 seconds (660.64 k allocations: 1.307 GiB, 25.96% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13307 → 13197 + Iter: 2 13197 → 13197 + Compute Compressed FOIS: 1.900282 seconds 1.42e+00 Gb + Total time spent building FOIS: 1.900282 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13197 + Compute : 0.700758 seconds 6.63e-01 Gb + Compute : 0.004402 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00038107 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000423 + State 6: E(PT2) corr: -0.00000300 + State 7: E(PT2) corr: -0.00000348 + State 8: E(PT2) corr: -0.00000274 + State 9: E(PT2) corr: -0.00000350 + State 10: E(PT2) corr: -0.00027145 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094811 -11.45094935 + 3 -11.41446661 -11.41484768 + 4 -11.38212200 -11.38212440 + 5 -11.37939060 -11.37939483 + 6 -11.37089693 -11.37089992 + 7 -11.37086227 -11.37086576 + 8 -11.37081366 -11.37081640 + 9 -11.36060726 -11.36061076 + 10 -11.35871563 -11.35898708 + ......................................................................................| + Total time spent building PT1: 1.018112 seconds + FOIS compressed from: 13197 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6139 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.020329 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6139 + Cache Hamiltonian: 0.826688 seconds (107.05 k allocations: 1.002 GiB, 13.77% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094946 -11.41482812 -11.38212466 -11.37939438 -11.37090003* -11.37086572 -11.37081653* -11.36061060 -11.35890521 R: 8.7e-07* 1.7e-05 5.9e-03 5.1e-05 1.6e-05 2.2e-06* 4.8e-05 1.9e-06* 2.4e-04 4.3e-03 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094946* -11.41505256 -11.38212468* -11.37939438 -11.37090003* -11.37086574* -11.37081653* -11.36061128 -11.35909640 R: 1.1e-07* 1.8e-06* 6.8e-04 7.6e-06* 1.0e-05 1.4e-06* 7.9e-06* 1.0e-06* 4.7e-05 7.4e-04 LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094946* -11.41505438 -11.38212468* -11.37939438* -11.37090003* -11.37086574* -11.37081653* -11.36061129 -11.35909913 R: 2.5e-08* 4.9e-07* 2.1e-04 3.4e-06* 3.5e-06* 6.3e-07* 3.8e-06* 4.2e-07* 2.3e-05 3.9e-04 LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094946* -11.41505452 -11.38212468* -11.37939438* -11.37090003* -11.37086574* -11.37081653* -11.36061129 -11.35909997 R: 6.6e-09* 9.5e-08* 5.2e-05 1.1e-06* 2.3e-06* 5.0e-07* 1.5e-06* 2.9e-07* 1.1e-05 1.9e-04 LinDep: 0.0e+00* + Iter: 5 SS: 50 E: -11.53111607* -11.45094946* -11.41505453 -11.38212468* -11.37939438* -11.37090003* -11.37086574* -11.37081653* -11.36061129* -11.35910009 R: 2.1e-09* 3.3e-08* 1.8e-05 4.6e-07* 1.4e-06* 2.6e-07* 6.6e-07* 1.6e-07* 4.7e-06* 8.3e-05 LinDep: 1.2e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094946* -11.41505453* -11.38212468* -11.37939438* -11.37090003* -11.37086574* -11.37081653* -11.36061129* -11.35910012 R: 6.5e-10* 1.4e-08* 6.9e-06* 1.6e-07* 7.2e-07* 1.3e-07* 2.6e-07* 7.8e-08* 2.3e-06* 4.1e-05 LinDep: 5.3e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094946* -11.41505453* -11.38212468* -11.37939438* -11.37090003* -11.37086574* -11.37081653* -11.36061129* -11.35910013 R: 2.2e-10* 7.1e-09* 3.4e-06* 8.9e-08* 4.9e-07* 8.1e-08* 1.4e-07* 4.3e-08* 1.3e-06* 2.4e-05 LinDep: 3.1e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094946* -11.41505453* -11.38212468* -11.37939438* -11.37090003* -11.37086574* -11.37081653* -11.36061129* -11.35910013 R: 8.4e-11* 2.9e-09* 1.8e-06* 5.3e-08* 4.7e-07* 7.1e-08* 9.0e-08* 3.0e-08* 7.2e-07* 1.3e-05 LinDep: 9.3e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094946* -11.41505453* -11.38212468* -11.37939438* -11.37090003* -11.37086574* -11.37081653* -11.36061129* -11.35910013* R: 2.9e-11* 1.2e-09* 8.9e-07* 2.7e-08* 2.9e-07* 4.8e-08* 5.4e-08* 2.2e-08* 4.8e-07* 8.8e-06* LinDep: 5.8e-15* + Diagonalization time: 3.639854 seconds + Compute : 0.128457 seconds (49.31 k allocations: 155.347 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094946 2.00000002 + 3 -11.41505453 1.99999934 + 4 -11.38212468 2.00000004 + 5 -11.37939438 0.00002395 + 6 -11.37090003 0.03820496 + 7 -11.37086574 2.00015579 + 8 -11.37081653 5.96195310 + 9 -11.36061129 2.00000005 + 10 -11.35910013 1.99999994 + ==================================================================| + E(Reference): -11.53111509 -11.45094811 -11.41446661 -11.38212200 -11.37939060 -11.37089693 -11.37086227 -11.37081366 -11.36060726 -11.35871563 + E(PT2): -11.53111600 -11.45094935 -11.41484768 -11.38212440 -11.37939483 -11.37089992 -11.37086576 -11.37081640 -11.36061076 -11.35898708 + E(BST): -11.53111607 -11.45094946 -11.41505453 -11.38212468 -11.37939438 -11.37090003 -11.37086574 -11.37081653 -11.36061129 -11.35910013 + + + + + =================================================================== + BST Iteration: 53 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6139 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.250783 seconds (241.65 k allocations: 126.935 MiB) + Compute : 0.010636 seconds (43.38 k allocations: 12.884 MiB) + Root Energy S2 + 1 -11.53111509 0.00000083 + 2 -11.45094811 2.00000016 + 3 -11.41505245 1.99999955 + 4 -11.38212202 2.00000012 + 5 -11.37939132 0.00002754 + 6 -11.37089711 0.03821167 + 7 -11.37086262 2.00015672 + 8 -11.37081379 5.96194731 + 9 -11.36060849 2.00000015 + 10 -11.35909724 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.940304 seconds (662.35 k allocations: 1.351 GiB, 25.72% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13305 → 13197 + Iter: 2 13197 → 13197 + Compute Compressed FOIS: 1.957209 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.957209 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13197 + Compute : 0.698521 seconds 6.63e-01 Gb + Compute : 0.004266 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00041549 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000423 + State 6: E(PT2) corr: -0.00000299 + State 7: E(PT2) corr: -0.00000349 + State 8: E(PT2) corr: -0.00000273 + State 9: E(PT2) corr: -0.00001159 + State 10: E(PT2) corr: -0.00040542 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094811 -11.45094935 + 3 -11.41505245 -11.41546794 + 4 -11.38212202 -11.38212443 + 5 -11.37939132 -11.37939556 + 6 -11.37089711 -11.37090010 + 7 -11.37086262 -11.37086611 + 8 -11.37081379 -11.37081652 + 9 -11.36060849 -11.36062009 + 10 -11.35909724 -11.35950266 + ......................................................................................| + Total time spent building PT1: 0.950355 seconds + FOIS compressed from: 13197 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6207 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018109 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6207 + Cache Hamiltonian: 0.731661 seconds (107.63 k allocations: 1.023 GiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45094946 -11.41519206 -11.38212465 -11.37939511 -11.37090021 -11.37086601 -11.37081666 -11.36061090 -11.35908675 R: 1.3e-05 1.7e-05 1.1e-02 6.7e-05 4.0e-05 3.8e-05 8.1e-05 2.6e-05 4.2e-04 7.4e-03 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094946* -11.41615065 -11.38212469 -11.37939511 -11.37090021* -11.37086608 -11.37081666* -11.36061459 -11.35974302 R: 1.6e-06* 2.9e-06* 1.4e-03 1.1e-05 1.8e-05 6.1e-06* 1.6e-05 4.6e-06* 1.5e-04 1.5e-03 LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094946* -11.41616022 -11.38212469* -11.37939511 -11.37090021* -11.37086608 -11.37081666* -11.36061474 -11.35975848 R: 3.3e-07* 1.6e-06* 7.7e-04 6.8e-06* 1.8e-05 2.3e-06* 1.1e-05 1.8e-06* 1.2e-04 1.2e-03 LinDep: 5.6e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094946* -11.41616182 -11.38212469* -11.37939511* -11.37090021* -11.37086608* -11.37081666* -11.36061479 -11.35976363 R: 9.8e-08* 6.4e-07* 2.0e-04 2.1e-06* 6.2e-06* 9.1e-07* 3.3e-06* 5.7e-07* 4.0e-05 4.3e-04 LinDep: 6.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094946* -11.41616192 -11.38212469* -11.37939511* -11.37090021* -11.37086608* -11.37081666* -11.36061480 -11.35976423 R: 2.7e-08* 1.8e-07* 7.2e-05 8.8e-07* 3.9e-06* 5.2e-07* 1.6e-06* 2.9e-07* 2.0e-05 2.2e-04 LinDep: 3.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094946* -11.41616194 -11.38212469* -11.37939511* -11.37090021* -11.37086608* -11.37081666* -11.36061480 -11.35976450 R: 7.7e-09* 7.2e-08* 2.8e-05 4.3e-07* 1.7e-06* 3.5e-07* 1.0e-06* 1.9e-07* 1.7e-05 1.7e-04 LinDep: 2.0e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094946* -11.41616194* -11.38212469* -11.37939511* -11.37090021* -11.37086608* -11.37081666* -11.36061480* -11.35976466 R: 2.6e-09* 2.7e-08* 8.5e-06* 1.6e-07* 8.5e-07* 2.0e-07* 4.8e-07* 1.0e-07* 9.7e-06* 1.0e-04 LinDep: 4.2e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094946* -11.41616194* -11.38212469* -11.37939511* -11.37090021* -11.37086608* -11.37081666* -11.36061480* -11.35976472 R: 8.2e-10* 8.6e-09* 3.4e-06* 6.6e-08* 6.4e-07* 1.3e-07* 1.7e-07* 5.0e-08* 4.9e-06* 5.4e-05 LinDep: 4.2e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094946* -11.41616194* -11.38212469* -11.37939511* -11.37090021* -11.37086608* -11.37081666* -11.36061480* -11.35976474 R: 2.4e-10* 3.1e-09* 1.6e-06* 3.3e-08* 4.9e-07* 7.9e-08* 7.5e-08* 3.4e-08* 3.3e-06* 3.9e-05 LinDep: 1.1e-14* + Iter: 10 SS: 100 E: -11.53111607* -11.45094946* -11.41616194* -11.38212469* -11.37939511* -11.37090021* -11.37086608* -11.37081666* -11.36061480* -11.35976475 R: 8.8e-11* 1.3e-09* 7.0e-07* 1.7e-08* 3.2e-07* 5.3e-08* 4.1e-08* 2.5e-08* 1.8e-06* 2.2e-05 LinDep: 1.2e-14* + Iter: 11 SS: 110 E: -11.53111607* -11.45094946* -11.41616194* -11.38212469* -11.37939511* -11.37090021* -11.37086608* -11.37081666* -11.36061480* -11.35976475 R: 4.2e-11* 5.8e-10* 2.8e-07* 7.9e-09* 2.3e-07* 4.2e-08* 2.6e-08* 1.9e-08* 1.4e-06* 1.8e-05 LinDep: 1.7e-14* + Iter: 12 SS: 120 E: -11.53111607* -11.45094946* -11.41616194* -11.38212469* -11.37939511* -11.37090021* -11.37086608* -11.37081666* -11.36061480* -11.35976475* R: 1.9e-11* 2.4e-10* 1.2e-07* 3.9e-09* 1.5e-07* 2.9e-08* 1.6e-08* 1.6e-08* 5.5e-07* 7.3e-06* LinDep: 1.5e-14* + Diagonalization time: 4.867040 seconds + Compute : 0.135118 seconds (49.12 k allocations: 158.502 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094946 2.00000002 + 3 -11.41616194 1.99999940 + 4 -11.38212469 2.00000004 + 5 -11.37939511 0.00002385 + 6 -11.37090021 0.03674074 + 7 -11.37086608 2.00015469 + 8 -11.37081666 5.96341233 + 9 -11.36061480 2.00000004 + 10 -11.35976475 1.99999996 + ==================================================================| + E(Reference): -11.53111509 -11.45094811 -11.41505245 -11.38212202 -11.37939132 -11.37089711 -11.37086262 -11.37081379 -11.36060849 -11.35909724 + E(PT2): -11.53111600 -11.45094935 -11.41546794 -11.38212443 -11.37939556 -11.37090010 -11.37086611 -11.37081652 -11.36062009 -11.35950266 + E(BST): -11.53111607 -11.45094946 -11.41616194 -11.38212469 -11.37939511 -11.37090021 -11.37086608 -11.37081666 -11.36061480 -11.35976475 + + + + + =================================================================== + BST Iteration: 54 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6207 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.235044 seconds (242.84 k allocations: 126.982 MiB) + Compute : 0.011707 seconds (43.44 k allocations: 12.888 MiB) + Root Energy S2 + 1 -11.53111510 0.00000085 + 2 -11.45094812 2.00000017 + 3 -11.41615989 1.99999961 + 4 -11.38212204 2.00000012 + 5 -11.37939206 0.00002734 + 6 -11.37089732 0.03674729 + 7 -11.37086296 2.00015564 + 8 -11.37081394 5.96340668 + 9 -11.36061201 2.00000014 + 10 -11.35976202 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.896053 seconds (662.40 k allocations: 1.351 GiB, 25.72% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13329 → 13219 + Iter: 2 13219 → 13219 + Compute Compressed FOIS: 1.915414 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.915414 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13219 + Compute : 0.660416 seconds 6.64e-01 Gb + Compute : 0.004433 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00036866 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000423 + State 6: E(PT2) corr: -0.00000298 + State 7: E(PT2) corr: -0.00000355 + State 8: E(PT2) corr: -0.00000272 + State 9: E(PT2) corr: -0.00000240 + State 10: E(PT2) corr: -0.00028908 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094812 -11.45094935 + 3 -11.41615989 -11.41652854 + 4 -11.38212204 -11.38212447 + 5 -11.37939206 -11.37939630 + 6 -11.37089732 -11.37090030 + 7 -11.37086296 -11.37086651 + 8 -11.37081394 -11.37081666 + 9 -11.36061201 -11.36061440 + 10 -11.35976202 -11.36005110 + ......................................................................................| + Total time spent building PT1: 0.962762 seconds + FOIS compressed from: 13219 → 13091 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6148 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019211 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6148 + Cache Hamiltonian: 0.698154 seconds (106.47 k allocations: 1.004 GiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45094946 -11.41645497 -11.38212471 -11.37939584 -11.37090040 -11.37086643 -11.37081679 -11.36061623 -11.35994699 R: 2.2e-05 1.9e-05 2.9e-03 3.2e-05 3.5e-05 3.3e-05 4.6e-05 3.0e-05 4.3e-04 3.2e-03 LinDep: 5.6e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094946* -11.41651687 -11.38212471* -11.37939584 -11.37090041 -11.37086644 -11.37081679 -11.36061862 -11.36006300 R: 2.2e-06* 3.9e-06* 4.9e-04 6.2e-06* 1.9e-05 1.2e-05 1.7e-05 1.0e-05 1.2e-04 7.5e-04 LinDep: 4.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094946* -11.41651763 -11.38212471* -11.37939584 -11.37090041* -11.37086644* -11.37081679* -11.36061867 -11.36006514 R: 3.8e-07* 1.2e-06* 3.7e-04 4.2e-06* 1.7e-05 5.0e-06* 9.1e-06* 4.1e-06* 1.0e-04 6.7e-04 LinDep: 4.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094946* -11.41651825 -11.38212471* -11.37939584* -11.37090041* -11.37086644* -11.37081679* -11.36061878 -11.36007004 R: 9.5e-08* 6.6e-07* 1.5e-04 2.7e-06* 8.5e-06* 3.3e-06* 6.7e-06* 2.7e-06* 1.0e-04 6.9e-04 LinDep: 2.2e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094946* -11.41651831 -11.38212471* -11.37939584* -11.37090041* -11.37086644* -11.37081679* -11.36061881 -11.36007144 R: 3.0e-08* 2.5e-07* 4.0e-05 9.6e-07* 5.2e-06* 1.7e-06* 3.0e-06* 1.4e-06* 3.6e-05 2.4e-04 LinDep: 1.1e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094946* -11.41651831 -11.38212471* -11.37939584* -11.37090041* -11.37086644* -11.37081679* -11.36061881 -11.36007161 R: 1.0e-08* 8.4e-08* 1.5e-05 4.8e-07* 2.5e-06* 8.1e-07* 1.4e-06* 6.5e-07* 1.6e-05 1.1e-04 LinDep: 3.6e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094946* -11.41651831* -11.38212471* -11.37939584* -11.37090041* -11.37086644* -11.37081679* -11.36061881 -11.36007167 R: 3.3e-09* 3.0e-08* 8.2e-06* 3.2e-07* 1.1e-06* 4.9e-07* 9.0e-07* 3.9e-07* 1.3e-05 8.5e-05 LinDep: 0.0e+00* + Iter: 8 SS: 80 E: -11.53111607* -11.45094946* -11.41651831* -11.38212471* -11.37939584* -11.37090041* -11.37086644* -11.37081679* -11.36061881* -11.36007170 R: 1.1e-09* 1.1e-08* 3.9e-06* 1.9e-07* 5.8e-07* 3.0e-07* 5.5e-07* 2.3e-07* 9.2e-06* 6.1e-05 LinDep: 3.3e-16* + Iter: 9 SS: 90 E: -11.53111607* -11.45094946* -11.41651831* -11.38212471* -11.37939584* -11.37090041* -11.37086644* -11.37081679* -11.36061881* -11.36007173 R: 4.2e-10* 3.9e-09* 1.3e-06* 9.1e-08* 4.8e-07* 2.0e-07* 3.3e-07* 1.6e-07* 5.8e-06* 3.9e-05 LinDep: 4.4e-16* + Iter: 10 SS: 100 E: -11.53111607* -11.45094946* -11.41651831* -11.38212471* -11.37939584* -11.37090041* -11.37086644* -11.37081679* -11.36061881* -11.36007174 R: 1.7e-10* 1.6e-09* 4.4e-07* 4.2e-08* 3.6e-07* 9.8e-08* 1.4e-07* 7.1e-08* 2.4e-06* 1.7e-05 LinDep: 8.3e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094946* -11.41651831* -11.38212471* -11.37939584* -11.37090041* -11.37086644* -11.37081679* -11.36061881* -11.36007174* R: 6.7e-11* 7.1e-10* 2.2e-07* 2.6e-08* 2.3e-07* 5.3e-08* 7.5e-08* 3.3e-08* 1.4e-06* 9.4e-06* LinDep: 4.1e-15* + Diagonalization time: 4.800369 seconds + Compute : 0.121492 seconds (48.33 k allocations: 141.408 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094946 2.00000002 + 3 -11.41651831 1.99999938 + 4 -11.38212471 2.00000004 + 5 -11.37939584 0.00002264 + 6 -11.37090041 0.03491468 + 7 -11.37086644 2.00014871 + 8 -11.37081679 5.96523319 + 9 -11.36061881 2.00000004 + 10 -11.36007174 1.99999994 + ==================================================================| + E(Reference): -11.53111510 -11.45094812 -11.41615989 -11.38212204 -11.37939206 -11.37089732 -11.37086296 -11.37081394 -11.36061201 -11.35976202 + E(PT2): -11.53111600 -11.45094935 -11.41652854 -11.38212447 -11.37939630 -11.37090030 -11.37086651 -11.37081666 -11.36061440 -11.36005110 + E(BST): -11.53111607 -11.45094946 -11.41651831 -11.38212471 -11.37939584 -11.37090041 -11.37086644 -11.37081679 -11.36061881 -11.36007174 + + + + + =================================================================== + BST Iteration: 55 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6148 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.236083 seconds (243.58 k allocations: 127.006 MiB) + Compute : 0.010737 seconds (43.60 k allocations: 12.894 MiB) + Root Energy S2 + 1 -11.53111510 0.00000084 + 2 -11.45094812 2.00000017 + 3 -11.41651626 1.99999960 + 4 -11.38212207 2.00000012 + 5 -11.37939279 0.00002606 + 6 -11.37089752 0.03492123 + 7 -11.37086333 2.00014968 + 8 -11.37081409 5.96522745 + 9 -11.36061600 2.00000014 + 10 -11.36006904 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.009425 seconds (662.75 k allocations: 1.351 GiB, 26.65% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13307 → 13219 + Iter: 2 13219 → 13219 + Compute Compressed FOIS: 2.026740 seconds 1.47e+00 Gb + Total time spent building FOIS: 2.026740 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13219 + Compute : 0.698760 seconds 5.32e-01 Gb + Compute : 0.004282 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00036640 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000424 + State 6: E(PT2) corr: -0.00000296 + State 7: E(PT2) corr: -0.00000350 + State 8: E(PT2) corr: -0.00000269 + State 9: E(PT2) corr: -0.00000714 + State 10: E(PT2) corr: -0.00026920 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094812 -11.45094935 + 3 -11.41651626 -11.41688266 + 4 -11.38212207 -11.38212449 + 5 -11.37939279 -11.37939704 + 6 -11.37089752 -11.37090048 + 7 -11.37086333 -11.37086684 + 8 -11.37081409 -11.37081678 + 9 -11.36061600 -11.36062315 + 10 -11.36006904 -11.36033824 + ......................................................................................| + Total time spent building PT1: 0.991532 seconds + FOIS compressed from: 13219 → 13091 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6139 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018643 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6139 + Cache Hamiltonian: 0.716179 seconds (106.20 k allocations: 1.002 GiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45094946 -11.41678195 -11.38212473 -11.37939657 -11.37090058 -11.37086679 -11.37081691 -11.36062310 -11.36020931 R: 2.7e-05 3.0e-05 2.4e-03 4.4e-05 4.6e-05 3.1e-05 3.6e-05 3.0e-05 5.3e-04 2.6e-03 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094946* -11.41682633 -11.38212474* -11.37939658 -11.37090059* -11.37086679* -11.37081692* -11.36062561 -11.36026215 R: 3.7e-06* 3.8e-06* 4.7e-04 6.1e-06* 1.7e-05 5.5e-06* 9.1e-06* 5.2e-06* 1.5e-04 6.3e-04 LinDep: 3.3e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094946* -11.41682751 -11.38212474* -11.37939658 -11.37090059* -11.37086679* -11.37081692* -11.36062585 -11.36026629 R: 4.7e-07* 9.2e-07* 2.2e-04 2.7e-06* 1.8e-05 2.8e-06* 6.1e-06* 2.1e-06* 1.4e-04 6.3e-04 LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094946* -11.41682762 -11.38212474* -11.37939658* -11.37090059* -11.37086679* -11.37081692* -11.36062594 -11.36026798 R: 9.9e-08* 3.6e-07* 5.6e-05 9.3e-07* 5.8e-06* 1.1e-06* 2.3e-06* 7.4e-07* 5.9e-05 2.6e-04 LinDep: 1.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094946* -11.41682763 -11.38212474* -11.37939658* -11.37090059* -11.37086679* -11.37081692* -11.36062595 -11.36026814 R: 2.9e-08* 1.9e-07* 1.7e-05 3.4e-07* 3.2e-06* 6.3e-07* 8.9e-07* 4.3e-07* 1.7e-05 7.5e-05 LinDep: 4.3e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094946* -11.41682763* -11.38212474* -11.37939658* -11.37090059* -11.37086679* -11.37081692* -11.36062595* -11.36026815 R: 1.1e-08* 7.2e-08* 8.3e-06* 1.8e-07* 1.8e-06* 4.1e-07* 4.9e-07* 2.3e-07* 8.3e-06* 3.9e-05 LinDep: 1.6e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094946* -11.41682763* -11.38212474* -11.37939658* -11.37090059* -11.37086679* -11.37081692* -11.36062595* -11.36026817 R: 3.4e-09* 2.4e-08* 4.7e-06* 1.1e-07* 8.8e-07* 2.2e-07* 3.4e-07* 1.4e-07* 9.3e-06* 4.3e-05 LinDep: 1.2e-14* + Iter: 8 SS: 80 E: -11.53111607* -11.45094946* -11.41682763* -11.38212474* -11.37939658* -11.37090059* -11.37086679* -11.37081692* -11.36062595* -11.36026818 R: 1.1e-09* 9.0e-09* 2.0e-06* 6.0e-08* 6.6e-07* 1.4e-07* 1.7e-07* 8.5e-08* 4.6e-06* 2.1e-05 LinDep: 1.1e-14* + Iter: 9 SS: 90 E: -11.53111607* -11.45094946* -11.41682763* -11.38212474* -11.37939658* -11.37090059* -11.37086679* -11.37081692* -11.36062595* -11.36026818* R: 4.0e-10* 3.3e-09* 1.0e-06* 3.8e-08* 5.2e-07* 8.5e-08* 7.7e-08* 4.0e-08* 1.9e-06* 8.8e-06* LinDep: 9.5e-15* + Diagonalization time: 4.464433 seconds + Compute : 0.127780 seconds (49.16 k allocations: 155.339 MiB) + Root Energy S2 + 1 -11.53111607 0.00000004 + 2 -11.45094946 2.00000002 + 3 -11.41682763 1.99999937 + 4 -11.38212474 2.00000004 + 5 -11.37939658 0.00002230 + 6 -11.37090059 0.03321615 + 7 -11.37086679 2.00014518 + 8 -11.37081692 5.96692743 + 9 -11.36062595 2.00000003 + 10 -11.36026818 1.99999994 + ==================================================================| + E(Reference): -11.53111510 -11.45094812 -11.41651626 -11.38212207 -11.37939279 -11.37089752 -11.37086333 -11.37081409 -11.36061600 -11.36006904 + E(PT2): -11.53111600 -11.45094935 -11.41688266 -11.38212449 -11.37939704 -11.37090048 -11.37086684 -11.37081678 -11.36062315 -11.36033824 + E(BST): -11.53111607 -11.45094946 -11.41682763 -11.38212474 -11.37939658 -11.37090059 -11.37086679 -11.37081692 -11.36062595 -11.36026818 + + + + + =================================================================== + BST Iteration: 56 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6139 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.236990 seconds (242.83 k allocations: 126.982 MiB) + Compute : 0.010638 seconds (43.67 k allocations: 12.895 MiB) + Root Energy S2 + 1 -11.53111510 0.00000084 + 2 -11.45094812 2.00000017 + 3 -11.41682559 1.99999958 + 4 -11.38212208 2.00000012 + 5 -11.37939353 0.00002572 + 6 -11.37089770 0.03322270 + 7 -11.37086367 2.00014617 + 8 -11.37081421 5.96692167 + 9 -11.36062313 2.00000013 + 10 -11.36026550 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.772667 seconds (662.39 k allocations: 1.351 GiB, 25.00% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13307 → 13219 + Iter: 2 13219 → 13219 + Compute Compressed FOIS: 1.789833 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.789833 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13219 + Compute : 0.735484 seconds 6.64e-01 Gb + Compute : 0.004396 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00035496 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000425 + State 6: E(PT2) corr: -0.00000295 + State 7: E(PT2) corr: -0.00000347 + State 8: E(PT2) corr: -0.00000268 + State 9: E(PT2) corr: -0.00001372 + State 10: E(PT2) corr: -0.00021233 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094812 -11.45094936 + 3 -11.41682559 -11.41718055 + 4 -11.38212208 -11.38212450 + 5 -11.37939353 -11.37939778 + 6 -11.37089770 -11.37090064 + 7 -11.37086367 -11.37086714 + 8 -11.37081421 -11.37081689 + 9 -11.36062313 -11.36063684 + 10 -11.36026550 -11.36047784 + ......................................................................................| + Total time spent building PT1: 1.020459 seconds + FOIS compressed from: 13219 → 13091 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6141 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018279 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6141 + Cache Hamiltonian: 0.726727 seconds (106.13 k allocations: 1.003 GiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45094947* -11.41709012 -11.38212476 -11.37939732 -11.37090076 -11.37086711 -11.37081703* -11.36063542 -11.36037920 R: 1.2e-05 8.6e-06* 1.6e-03 2.7e-05 3.0e-05 2.7e-05 2.6e-05 4.4e-06* 2.8e-04 7.9e-04 LinDep: 1.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094947* -11.41710956 -11.38212476* -11.37939732 -11.37090076* -11.37086711* -11.37081703* -11.36063649 -11.36038717 R: 8.7e-07* 8.4e-07* 2.4e-04 2.8e-06* 1.9e-05 3.6e-06* 4.6e-06* 2.3e-06* 8.2e-05 2.2e-04 LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094947* -11.41710990 -11.38212476* -11.37939732* -11.37090076* -11.37086711* -11.37081703* -11.36063655 -11.36038764 R: 7.1e-08* 1.9e-07* 1.8e-04 2.2e-06* 5.4e-06* 1.0e-06* 3.6e-06* 8.6e-07* 1.1e-04 3.0e-04 LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094947* -11.41711000 -11.38212476* -11.37939732* -11.37090076* -11.37086711* -11.37081703* -11.36063663 -11.36038826 R: 2.4e-08* 8.3e-08* 6.0e-05 1.2e-06* 2.6e-06* 6.9e-07* 2.3e-06* 4.8e-07* 8.1e-05 2.2e-04 LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094947* -11.41711001 -11.38212476* -11.37939732* -11.37090076* -11.37086711* -11.37081703* -11.36063666 -11.36038842 R: 6.8e-09* 2.9e-08* 2.1e-05 4.9e-07* 1.9e-06* 4.6e-07* 1.1e-06* 3.4e-07* 3.5e-05 9.7e-05 LinDep: 5.6e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094947* -11.41711001* -11.38212476* -11.37939732* -11.37090076* -11.37086711* -11.37081703* -11.36063666 -11.36038846 R: 2.3e-09* 1.2e-08* 9.0e-06* 2.6e-07* 9.8e-07* 2.5e-07* 5.7e-07* 1.7e-07* 1.9e-05 5.2e-05 LinDep: 8.9e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094947* -11.41711001* -11.38212476* -11.37939732* -11.37090076* -11.37086711* -11.37081703* -11.36063666 -11.36038847 R: 8.1e-10* 5.1e-09* 4.1e-06* 1.4e-07* 6.1e-07* 1.5e-07* 3.2e-07* 9.2e-08* 1.1e-05 3.0e-05 LinDep: 4.9e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094947* -11.41711001* -11.38212476* -11.37939732* -11.37090076* -11.37086711* -11.37081703* -11.36063666* -11.36038847 R: 2.5e-10* 2.0e-09* 1.9e-06* 8.5e-08* 4.9e-07* 9.5e-08* 1.9e-07* 5.3e-08* 7.6e-06* 2.1e-05 LinDep: 1.1e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094947* -11.41711001* -11.38212476* -11.37939732* -11.37090076* -11.37086711* -11.37081703* -11.36063666* -11.36038848 R: 9.9e-11* 7.7e-10* 5.9e-07* 3.4e-08* 3.7e-07* 7.3e-08* 1.0e-07* 3.7e-08* 4.2e-06* 1.2e-05 LinDep: 2.0e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094947* -11.41711001* -11.38212476* -11.37939732* -11.37090076* -11.37086711* -11.37081703* -11.36063666* -11.36038848* R: 3.8e-11* 3.2e-10* 2.4e-07* 1.1e-08* 2.5e-07* 5.6e-08* 5.3e-08* 2.6e-08* 2.4e-06* 6.8e-06* LinDep: 3.3e-16* + Diagonalization time: 4.059547 seconds + Compute : 0.132460 seconds (49.11 k allocations: 155.341 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094947 2.00000002 + 3 -11.41711001 1.99999935 + 4 -11.38212476 2.00000003 + 5 -11.37939732 0.00002264 + 6 -11.37090076 0.03159624 + 7 -11.37086711 2.00013744 + 8 -11.37081703 5.96854825 + 9 -11.36063666 2.00000002 + 10 -11.36038848 1.99999994 + ==================================================================| + E(Reference): -11.53111510 -11.45094812 -11.41682559 -11.38212208 -11.37939353 -11.37089770 -11.37086367 -11.37081421 -11.36062313 -11.36026550 + E(PT2): -11.53111600 -11.45094936 -11.41718055 -11.38212450 -11.37939778 -11.37090064 -11.37086714 -11.37081689 -11.36063684 -11.36047784 + E(BST): -11.53111607 -11.45094947 -11.41711001 -11.38212476 -11.37939732 -11.37090076 -11.37086711 -11.37081703 -11.36063666 -11.36038848 + + + + + =================================================================== + BST Iteration: 57 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6141 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.252743 seconds (243.01 k allocations: 126.988 MiB) + Compute : 0.011257 seconds (43.52 k allocations: 12.888 MiB) + Root Energy S2 + 1 -11.53111510 0.00000084 + 2 -11.45094812 2.00000017 + 3 -11.41710798 1.99999957 + 4 -11.38212210 2.00000012 + 5 -11.37939427 0.00002606 + 6 -11.37089787 0.03160278 + 7 -11.37086398 2.00013843 + 8 -11.37081433 5.96854245 + 9 -11.36063384 2.00000013 + 10 -11.36038580 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.303766 seconds (662.29 k allocations: 1.351 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13287 → 13199 + Iter: 2 13199 → 13199 + Compute Compressed FOIS: 1.321385 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.321385 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13199 + Compute : 0.889838 seconds 6.66e-01 Gb + Compute : 0.004369 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00035603 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000426 + State 6: E(PT2) corr: -0.00000294 + State 7: E(PT2) corr: -0.00000344 + State 8: E(PT2) corr: -0.00000267 + State 9: E(PT2) corr: -0.00002812 + State 10: E(PT2) corr: -0.00018402 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094812 -11.45094936 + 3 -11.41710798 -11.41746401 + 4 -11.38212210 -11.38212451 + 5 -11.37939427 -11.37939853 + 6 -11.37089787 -11.37090081 + 7 -11.37086398 -11.37086743 + 8 -11.37081433 -11.37081700 + 9 -11.36063384 -11.36066196 + 10 -11.36038580 -11.36056982 + ......................................................................................| + Total time spent building PT1: 1.855214 seconds + FOIS compressed from: 13199 → 13072 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.026016 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.875090 seconds (106.05 k allocations: 1013.077 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094947* -11.41738767 -11.38212477* -11.37939806 -11.37090093* -11.37086741 -11.37081714* -11.36066029 -11.36048272 R: 1.9e-06* 2.1e-06* 1.4e-03 8.0e-06* 1.8e-05 4.6e-06* 1.1e-05 4.4e-06* 4.9e-04 7.3e-04 LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094947* -11.41740207 -11.38212477* -11.37939807 -11.37090093* -11.37086741* -11.37081714* -11.36066337 -11.36048937 R: 2.8e-07* 6.5e-07* 2.1e-04 1.7e-06* 1.5e-05 2.7e-06* 3.0e-06* 1.6e-06* 1.2e-04 1.7e-04 LinDep: 4.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094947* -11.41740230 -11.38212477* -11.37939807* -11.37090093* -11.37086741* -11.37081714* -11.36066348 -11.36048959 R: 8.4e-08* 3.2e-07* 1.3e-04 1.6e-06* 8.3e-06* 1.3e-06* 2.6e-06* 5.7e-07* 1.2e-04 1.7e-04 LinDep: 1.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094947* -11.41740235 -11.38212477* -11.37939807* -11.37090093* -11.37086741* -11.37081714* -11.36066356 -11.36048976 R: 2.1e-08* 9.8e-08* 3.7e-05 8.2e-07* 3.7e-06* 6.2e-07* 1.5e-06* 3.6e-07* 7.6e-05 1.1e-04 LinDep: 4.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094947* -11.41740235 -11.38212477* -11.37939807* -11.37090093* -11.37086741* -11.37081714* -11.36066358 -11.36048980 R: 6.4e-09* 4.2e-08* 1.2e-05 3.3e-07* 1.6e-06* 3.1e-07* 6.7e-07* 2.1e-07* 3.4e-05 4.9e-05 LinDep: 1.3e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094947* -11.41740235* -11.38212477* -11.37939807* -11.37090093* -11.37086741* -11.37081714* -11.36066358 -11.36048981 R: 2.1e-09* 1.8e-08* 4.2e-06* 1.5e-07* 1.0e-06* 1.9e-07* 3.1e-07* 1.1e-07* 1.5e-05 2.2e-05 LinDep: 3.1e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094947* -11.41740235* -11.38212477* -11.37939807* -11.37090093* -11.37086741* -11.37081714* -11.36066358* -11.36048981 R: 8.1e-10* 6.6e-09* 2.2e-06* 9.1e-08* 6.3e-07* 1.1e-07* 1.9e-07* 6.3e-08* 9.0e-06* 1.3e-05 LinDep: 2.0e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094947* -11.41740235* -11.38212477* -11.37939807* -11.37090093* -11.37086741* -11.37081714* -11.36066359* -11.36048982 R: 3.3e-10* 1.7e-09* 1.1e-06* 5.1e-08* 4.5e-07* 7.4e-08* 1.2e-07* 4.5e-08* 8.1e-06* 1.2e-05 LinDep: 2.9e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094947* -11.41740235* -11.38212477* -11.37939807* -11.37090093* -11.37086741* -11.37081714* -11.36066359* -11.36048982* R: 1.2e-10* 6.1e-10* 5.1e-07* 2.9e-08* 3.2e-07* 5.5e-08* 7.8e-08* 3.5e-08* 4.3e-06* 6.3e-06* LinDep: 0.0e+00* + Diagonalization time: 5.477446 seconds + Compute : 0.127168 seconds (49.20 k allocations: 153.432 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094947 2.00000002 + 3 -11.41740235 1.99999934 + 4 -11.38212477 2.00000003 + 5 -11.37939807 0.00002276 + 6 -11.37090093 0.03034260 + 7 -11.37086741 2.00013886 + 8 -11.37081714 5.96979428 + 9 -11.36066359 1.99999999 + 10 -11.36048982 1.99999997 + ==================================================================| + E(Reference): -11.53111510 -11.45094812 -11.41710798 -11.38212210 -11.37939427 -11.37089787 -11.37086398 -11.37081433 -11.36063384 -11.36038580 + E(PT2): -11.53111600 -11.45094936 -11.41746401 -11.38212451 -11.37939853 -11.37090081 -11.37086743 -11.37081700 -11.36066196 -11.36056982 + E(BST): -11.53111607 -11.45094947 -11.41740235 -11.38212477 -11.37939807 -11.37090093 -11.37086741 -11.37081714 -11.36066359 -11.36048982 + + + + + =================================================================== + BST Iteration: 58 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.269432 seconds (242.45 k allocations: 126.968 MiB) + Compute : 0.013473 seconds (43.47 k allocations: 12.888 MiB) + Root Energy S2 + 1 -11.53111510 0.00000084 + 2 -11.45094812 2.00000017 + 3 -11.41740032 1.99999956 + 4 -11.38212211 2.00000012 + 5 -11.37939501 0.00002618 + 6 -11.37089804 0.03034919 + 7 -11.37086429 2.00013985 + 8 -11.37081444 5.96978850 + 9 -11.36066078 2.00000012 + 10 -11.36048712 2.00000015 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000055 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.429069 seconds (662.00 k allocations: 1.351 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13299 → 13199 + Iter: 2 13199 → 13199 + Compute Compressed FOIS: 1.449884 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.449884 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13199 + Compute : 1.264801 seconds 6.66e-01 Gb + Compute : 0.005025 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00036040 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000426 + State 6: E(PT2) corr: -0.00000294 + State 7: E(PT2) corr: -0.00000344 + State 8: E(PT2) corr: -0.00000267 + State 9: E(PT2) corr: -0.00007799 + State 10: E(PT2) corr: -0.00013538 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094812 -11.45094936 + 3 -11.41740032 -11.41776072 + 4 -11.38212211 -11.38212453 + 5 -11.37939501 -11.37939928 + 6 -11.37089804 -11.37090098 + 7 -11.37086429 -11.37086772 + 8 -11.37081444 -11.37081711 + 9 -11.36066078 -11.36073876 + 10 -11.36048712 -11.36062251 + ......................................................................................| + Total time spent building PT1: 1.583488 seconds + FOIS compressed from: 13199 → 13072 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6105 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019810 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6105 + Cache Hamiltonian: 0.790024 seconds (105.45 k allocations: 1012.428 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094947* -11.41768365 -11.38212478 -11.37939881 -11.37090110* -11.37086772 -11.37081726* -11.36073285 -11.36054981 R: 1.7e-06* 2.0e-06* 3.5e-03 1.6e-05 1.6e-05 8.0e-06* 2.7e-05 6.8e-06* 1.9e-03 1.3e-03 LinDep: 2.6e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094947* -11.41776686 -11.38212479* -11.37939881 -11.37090110* -11.37086773* -11.37081726* -11.36077433 -11.36056382 R: 2.2e-07* 6.8e-07* 4.8e-04 3.9e-06* 1.5e-05 2.8e-06* 6.1e-06* 2.2e-06* 4.8e-04 2.4e-04 LinDep: 2.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094947* -11.41776776 -11.38212479* -11.37939881* -11.37090110* -11.37086773* -11.37081726* -11.36077538 -11.36056408 R: 4.9e-08* 3.0e-07* 1.9e-04 1.7e-06* 4.1e-06* 1.3e-06* 2.9e-06* 9.8e-07* 2.7e-04 1.4e-04 LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094947* -11.41776786 -11.38212479* -11.37939881* -11.37090110* -11.37086773* -11.37081726* -11.36077574 -11.36056417 R: 1.4e-08* 8.0e-08* 4.5e-05 5.2e-07* 2.6e-06* 9.1e-07* 1.4e-06* 6.7e-07* 1.0e-04 5.2e-05 LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094947* -11.41776786 -11.38212479* -11.37939881* -11.37090110* -11.37086773* -11.37081726* -11.36077577 -11.36056418 R: 4.9e-09* 2.8e-08* 1.8e-05 2.3e-07* 1.7e-06* 4.8e-07* 6.3e-07* 3.3e-07* 4.6e-05 2.3e-05 LinDep: 2.6e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094947* -11.41776787* -11.38212479* -11.37939881* -11.37090110* -11.37086773* -11.37081726* -11.36077578 -11.36056418 R: 1.7e-09* 1.3e-08* 8.2e-06* 1.2e-07* 8.7e-07* 2.8e-07* 3.6e-07* 1.8e-07* 3.0e-05 1.5e-05 LinDep: 1.1e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094947* -11.41776787* -11.38212479* -11.37939881* -11.37090110* -11.37086773* -11.37081726* -11.36077578 -11.36056418* R: 5.4e-10* 5.5e-09* 3.6e-06* 6.2e-08* 5.5e-07* 1.7e-07* 2.0e-07* 1.0e-07* 1.7e-05 8.7e-06* LinDep: 7.1e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094947* -11.41776787* -11.38212479* -11.37939881* -11.37090110* -11.37086773* -11.37081726* -11.36077578 -11.36056418* R: 1.8e-10* 1.9e-09* 8.8e-07* 2.5e-08* 4.9e-07* 1.1e-07* 1.1e-07* 6.1e-08* 1.1e-05 5.3e-06* LinDep: 2.7e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094947* -11.41776787* -11.38212479* -11.37939881* -11.37090110* -11.37086773* -11.37081726* -11.36077578* -11.36056418* R: 6.4e-11* 7.5e-10* 4.5e-07* 1.5e-08* 3.6e-07* 7.9e-08* 7.3e-08* 3.7e-08* 6.2e-06* 3.0e-06* LinDep: 3.3e-16* + Diagonalization time: 4.036391 seconds + Compute : 0.125948 seconds (48.99 k allocations: 153.592 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094947 2.00000002 + 3 -11.41776787 1.99999935 + 4 -11.38212479 2.00000003 + 5 -11.37939881 0.00002283 + 6 -11.37090110 0.02892972 + 7 -11.37086773 2.00013517 + 8 -11.37081726 5.97120543 + 9 -11.36077578 1.99999994 + 10 -11.36056418 2.00000003 + ==================================================================| + E(Reference): -11.53111510 -11.45094812 -11.41740032 -11.38212211 -11.37939501 -11.37089804 -11.37086429 -11.37081444 -11.36066078 -11.36048712 + E(PT2): -11.53111600 -11.45094936 -11.41776072 -11.38212453 -11.37939928 -11.37090098 -11.37086772 -11.37081711 -11.36073876 -11.36062251 + E(BST): -11.53111607 -11.45094947 -11.41776787 -11.38212479 -11.37939881 -11.37090110 -11.37086773 -11.37081726 -11.36077578 -11.36056418 + + + + + =================================================================== + BST Iteration: 59 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6105 → 1142 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.264518 seconds (243.57 k allocations: 127.010 MiB) + Compute : 0.013436 seconds (43.49 k allocations: 12.888 MiB) + Root Energy S2 + 1 -11.53111510 0.00000084 + 2 -11.45094813 2.00000017 + 3 -11.41776584 1.99999956 + 4 -11.38212214 2.00000012 + 5 -11.37939576 0.00002629 + 6 -11.37089821 0.02893630 + 7 -11.37086461 2.00013616 + 8 -11.37081455 5.97119960 + 9 -11.36077304 2.00000012 + 10 -11.36056142 2.00000016 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.362407 seconds (662.94 k allocations: 1.351 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13299 → 13221 + Iter: 2 13221 → 13177 + Iter: 3 13177 → 13177 + Compute Compressed FOIS: 1.388980 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.388980 seconds + + Compute PT1 wavefunction. Reference space dim: 1142 + + |...................................BST-PT2............................................ + Length of input FOIS: 13177 + Compute : 0.862461 seconds 6.65e-01 Gb + Compute : 0.004269 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00036245 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000427 + State 6: E(PT2) corr: -0.00000294 + State 7: E(PT2) corr: -0.00000341 + State 8: E(PT2) corr: -0.00000266 + State 9: E(PT2) corr: -0.00021171 + State 10: E(PT2) corr: -0.00004354 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094813 -11.45094936 + 3 -11.41776584 -11.41812829 + 4 -11.38212214 -11.38212454 + 5 -11.37939576 -11.37940003 + 6 -11.37089821 -11.37090115 + 7 -11.37086461 -11.37086802 + 8 -11.37081455 -11.37081722 + 9 -11.36077304 -11.36098475 + 10 -11.36056142 -11.36060497 + ......................................................................................| + Total time spent building PT1: 1.431757 seconds + FOIS compressed from: 13177 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1142 → 6174 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019579 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6174 + Cache Hamiltonian: 0.925110 seconds (103.02 k allocations: 981.679 MiB, 20.09% gc time) + Iter: 1 SS: 10 E: -11.53111607 -11.45094947 -11.41817621 -11.38212479 -11.37939956 -11.37090127 -11.37086803 -11.37081737 -11.36099399 -11.36058555 R: 1.8e-05 2.7e-05 1.6e-02 1.1e-04 3.6e-05 3.7e-05 1.5e-04 3.4e-05 1.2e-02 2.7e-03 LinDep: 7.8e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094947* -11.42006501 -11.38212491 -11.37939956 -11.37090127 -11.37086831 -11.37081737* -11.36266067 -11.36060191 R: 1.8e-06* 2.9e-06* 1.8e-03 1.9e-05 1.9e-05 1.1e-05 3.4e-05 9.3e-06* 2.5e-03 1.1e-04 LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094947* -11.42007584 -11.38212491* -11.37939956 -11.37090127* -11.37086831 -11.37081737* -11.36268051 -11.36060194 R: 3.4e-07* 9.8e-07* 7.0e-04 8.1e-06* 1.7e-05 2.9e-06* 1.4e-05 2.5e-06* 9.7e-04 4.0e-05 LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094947* -11.42007775 -11.38212491* -11.37939957* -11.37090127* -11.37086831 -11.37081737* -11.36268725 -11.36060195 R: 7.8e-08* 4.2e-07* 3.4e-04 5.8e-06* 4.9e-06* 1.4e-06* 1.1e-05 1.2e-06* 9.6e-04 4.1e-05 LinDep: 1.1e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094947* -11.42007812 -11.38212491* -11.37939957* -11.37090127* -11.37086831* -11.37081737* -11.36269250 -11.36060196 R: 2.5e-08* 1.6e-07* 1.1e-04 2.4e-06* 3.1e-06* 8.9e-07* 5.2e-06* 7.0e-07* 5.1e-04 2.3e-05 LinDep: 3.3e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094947* -11.42007816 -11.38212491* -11.37939957* -11.37090127* -11.37086831* -11.37081737* -11.36269358 -11.36060197* R: 7.6e-09* 5.5e-08* 3.4e-05 9.2e-07* 1.6e-06* 4.8e-07* 2.1e-06* 3.5e-07* 2.0e-04 9.2e-06* LinDep: 6.0e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094947* -11.42007816* -11.38212491* -11.37939957* -11.37090127* -11.37086831* -11.37081737* -11.36269376 -11.36060197* R: 2.6e-09* 1.7e-08* 9.3e-06* 3.1e-07* 8.4e-07* 3.2e-07* 7.9e-07* 2.4e-07* 8.0e-05 3.8e-06* LinDep: 4.2e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094947* -11.42007816* -11.38212491* -11.37939957* -11.37090127* -11.37086831* -11.37081737* -11.36269379 -11.36060197* R: 9.1e-10* 8.0e-09* 3.5e-06* 1.2e-07* 6.3e-07* 1.7e-07* 3.3e-07* 1.2e-07* 4.3e-05 2.1e-06* LinDep: 8.9e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094947* -11.42007816* -11.38212491* -11.37939957* -11.37090127* -11.37086831* -11.37081737* -11.36269381 -11.36060197* R: 3.5e-10* 3.3e-09* 1.9e-06* 6.5e-08* 4.8e-07* 1.0e-07* 2.1e-07* 7.3e-08* 3.8e-05 2.0e-06* LinDep: 7.1e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094947* -11.42007816* -11.38212491* -11.37939957* -11.37090127* -11.37086831* -11.37081737* -11.36269381 -11.36060197* R: 1.4e-10* 1.3e-09* 9.1e-07* 3.5e-08* 3.0e-07* 6.2e-08* 1.1e-07* 4.8e-08* 2.1e-05 1.2e-06* LinDep: 9.1e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094947* -11.42007816* -11.38212491* -11.37939957* -11.37090127* -11.37086831* -11.37081737* -11.36269382 -11.36060197* R: 6.4e-11* 6.0e-10* 4.6e-07* 2.2e-08* 2.4e-07* 4.1e-08* 7.8e-08* 3.2e-08* 1.3e-05 7.6e-07* LinDep: 1.4e-14* + Iter: 12 SS: 120 E: -11.53111607* -11.45094947* -11.42007816* -11.38212491* -11.37939957* -11.37090127* -11.37086831* -11.37081737* -11.36269382* -11.36060197* R: 2.3e-11* 2.3e-10* 1.8e-07* 1.1e-08* 1.5e-07* 3.0e-08* 4.2e-08* 2.3e-08* 7.3e-06* 4.8e-07* LinDep: 1.9e-14* + Diagonalization time: 5.999883 seconds + Compute : 0.163301 seconds (49.40 k allocations: 156.793 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094947 2.00000002 + 3 -11.42007816 1.99999929 + 4 -11.38212491 2.00000003 + 5 -11.37939957 0.00002352 + 6 -11.37090127 0.02777010 + 7 -11.37086831 2.00013031 + 8 -11.37081737 5.97236330 + 9 -11.36269382 1.99999996 + 10 -11.36060197 2.00000004 + ==================================================================| + E(Reference): -11.53111510 -11.45094813 -11.41776584 -11.38212214 -11.37939576 -11.37089821 -11.37086461 -11.37081455 -11.36077304 -11.36056142 + E(PT2): -11.53111600 -11.45094936 -11.41812829 -11.38212454 -11.37940003 -11.37090115 -11.37086802 -11.37081722 -11.36098475 -11.36060497 + E(BST): -11.53111607 -11.45094947 -11.42007816 -11.38212491 -11.37939957 -11.37090127 -11.37086831 -11.37081737 -11.36269382 -11.36060197 + + + + + =================================================================== + BST Iteration: 60 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6174 → 1134 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.271230 seconds (240.91 k allocations: 92.546 MiB) + Compute : 0.011249 seconds (43.60 k allocations: 12.802 MiB) + Root Energy S2 + 1 -11.53111511 0.00000079 + 2 -11.45094813 2.00000014 + 3 -11.42007618 1.99999950 + 4 -11.38212227 2.00000011 + 5 -11.37939649 0.00002692 + 6 -11.37089840 0.02777655 + 7 -11.37086522 2.00013129 + 8 -11.37081469 5.97235730 + 9 -11.36269109 2.00000016 + 10 -11.36059905 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.376649 seconds (662.42 k allocations: 1.347 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13221 + Iter: 2 13221 → 13177 + Iter: 3 13177 → 13177 + Compute Compressed FOIS: 1.413903 seconds 1.47e+00 Gb + Total time spent building FOIS: 1.413903 seconds + + Compute PT1 wavefunction. Reference space dim: 1134 + + |...................................BST-PT2............................................ + Length of input FOIS: 13177 + Compute : 0.649001 seconds 6.63e-01 Gb + Compute : 0.223090 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00046150 + State 4: E(PT2) corr: -0.00000245 + State 5: E(PT2) corr: -0.00000429 + State 6: E(PT2) corr: -0.00000299 + State 7: E(PT2) corr: -0.00000384 + State 8: E(PT2) corr: -0.00000269 + State 9: E(PT2) corr: -0.00077835 + State 10: E(PT2) corr: -0.00000507 + Root E(0) E(2) + 1 -11.53111511 -11.53111600 + 2 -11.45094813 -11.45094936 + 3 -11.42007618 -11.42053768 + 4 -11.38212227 -11.38212472 + 5 -11.37939649 -11.37940079 + 6 -11.37089840 -11.37090139 + 7 -11.37086522 -11.37086906 + 8 -11.37081469 -11.37081737 + 9 -11.36269109 -11.36346945 + 10 -11.36059905 -11.36060412 + ......................................................................................| + Total time spent building PT1: 1.127181 seconds + FOIS compressed from: 13177 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1134 → 6149 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.084021 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6149 + Cache Hamiltonian: 0.744241 seconds (105.38 k allocations: 1023.923 MiB, 0.47% gc time) + Iter: 1 SS: 10 E: -11.53111607 -11.45094947 -11.42029827 -11.38212488 -11.37940031 -11.37090149 -11.37086864 -11.37081751 -11.36289337 -11.36060253 R: 1.5e-05 1.5e-05 1.6e-02 1.0e-04 2.3e-05 3.4e-05 1.8e-04 3.5e-05 1.2e-02 4.8e-04 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094947* -11.42199444 -11.38212497 -11.37940032 -11.37090149 -11.37086900 -11.37081751* -11.36432697 -11.36060395 R: 1.5e-06* 2.5e-06* 1.4e-03 1.1e-05 2.0e-05 1.1e-05 3.1e-05 9.5e-06* 1.9e-03 4.8e-05 LinDep: 3.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094947* -11.42200116 -11.38212497* -11.37940032 -11.37090149* -11.37086900 -11.37081751* -11.36433937 -11.36060396 R: 3.3e-07* 1.1e-06* 7.8e-04 5.5e-06* 1.5e-05 2.9e-06* 1.5e-05 2.5e-06* 1.1e-03 2.9e-05 LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094947* -11.42200352 -11.38212497* -11.37940032* -11.37090149* -11.37086900 -11.37081751* -11.36434780 -11.36060396 R: 8.8e-08* 5.5e-07* 3.4e-04 3.6e-06* 6.2e-06* 1.8e-06* 1.1e-05 1.5e-06* 9.2e-04 2.8e-05 LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094947* -11.42200382 -11.38212497* -11.37940032* -11.37090149* -11.37086901* -11.37081751* -11.36435082 -11.36060397 R: 2.8e-08* 1.6e-07* 1.1e-04 1.6e-06* 3.4e-06* 9.8e-07* 4.9e-06* 8.0e-07* 4.2e-04 1.3e-05 LinDep: 4.4e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094947* -11.42200386 -11.38212497* -11.37940032* -11.37090149* -11.37086901* -11.37081751* -11.36435170 -11.36060397* R: 9.4e-09* 4.9e-08* 4.3e-05 9.0e-07* 1.7e-06* 5.8e-07* 3.3e-06* 4.8e-07* 2.5e-04 7.7e-06* LinDep: 3.8e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094947* -11.42200387 -11.38212497* -11.37940032* -11.37090149* -11.37086901* -11.37081751* -11.36435201 -11.36060397* R: 3.0e-09* 2.1e-08* 1.3e-05 4.0e-07* 8.7e-07* 3.4e-07* 1.7e-06* 2.6e-07* 1.3e-04 4.4e-06* LinDep: 4.4e-16* + Iter: 8 SS: 80 E: -11.53111607* -11.45094947* -11.42200387* -11.38212497* -11.37940032* -11.37090149* -11.37086901* -11.37081751* -11.36435210 -11.36060397* R: 1.0e-09* 9.9e-09* 4.6e-06* 2.0e-07* 6.3e-07* 1.6e-07* 9.6e-07* 1.1e-07* 8.1e-05 2.8e-06* LinDep: 4.7e-15* + Iter: 9 SS: 90 E: -11.53111607* -11.45094947* -11.42200387* -11.38212497* -11.37940032* -11.37090149* -11.37086901* -11.37081751* -11.36435213 -11.36060397* R: 3.5e-10* 4.9e-09* 1.8e-06* 8.0e-08* 5.2e-07* 1.1e-07* 4.6e-07* 6.8e-08* 4.5e-05 1.7e-06* LinDep: 6.4e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094947* -11.42200387* -11.38212497* -11.37940032* -11.37090149* -11.37086901* -11.37081751* -11.36435215 -11.36060397* R: 1.4e-10* 2.2e-09* 8.5e-07* 5.3e-08* 3.3e-07* 7.5e-08* 3.4e-07* 5.0e-08* 4.1e-05 1.7e-06* LinDep: 6.9e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094947* -11.42200387* -11.38212497* -11.37940032* -11.37090149* -11.37086901* -11.37081751* -11.36435215 -11.36060397* R: 5.1e-11* 8.9e-10* 2.5e-07* 2.5e-08* 2.2e-07* 4.7e-08* 2.0e-07* 2.5e-08* 2.5e-05 1.2e-06* LinDep: 6.4e-15* + Iter: 12 SS: 120 E: -11.53111607* -11.45094947* -11.42200387* -11.38212497* -11.37940032* -11.37090149* -11.37086901* -11.37081751* -11.36435216 -11.36060397* R: 2.5e-11* 3.6e-10* 8.5e-08* 1.3e-08* 1.5e-07* 3.1e-08* 1.2e-07* 1.0e-08* 1.6e-05 8.0e-07* LinDep: 2.2e-15* + Iter: 13 SS: 120 E: -11.53111607* -11.45094947* -11.42200387* -11.38212497* -11.37940032* -11.37090149* -11.37086901* -11.37081751* -11.36435216* -11.36060397* R: 1.6e-11* 1.4e-10* 3.2e-08* 4.9e-09* 7.9e-08* 1.8e-08* 5.1e-08* 5.3e-09* 7.4e-06* 4.2e-07* LinDep: 2.2e-15* + Diagonalization time: 5.163321 seconds + Compute : 0.126452 seconds (49.45 k allocations: 155.954 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094947 2.00000001 + 3 -11.42200387 1.99999933 + 4 -11.38212497 2.00000003 + 5 -11.37940032 0.00002303 + 6 -11.37090149 0.02599279 + 7 -11.37086901 2.00012747 + 8 -11.37081751 5.97413417 + 9 -11.36435216 1.99999998 + 10 -11.36060397 2.00000004 + ==================================================================| + E(Reference): -11.53111511 -11.45094813 -11.42007618 -11.38212227 -11.37939649 -11.37089840 -11.37086522 -11.37081469 -11.36269109 -11.36059905 + E(PT2): -11.53111600 -11.45094936 -11.42053768 -11.38212472 -11.37940079 -11.37090139 -11.37086906 -11.37081737 -11.36346945 -11.36060412 + E(BST): -11.53111607 -11.45094947 -11.42200387 -11.38212497 -11.37940032 -11.37090149 -11.37086901 -11.37081751 -11.36435216 -11.36060397 + + + + + =================================================================== + BST Iteration: 61 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6149 → 1134 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.235146 seconds (242.78 k allocations: 126.927 MiB) + Compute : 0.010692 seconds (43.52 k allocations: 12.796 MiB) + Root Energy S2 + 1 -11.53111512 0.00000084 + 2 -11.45094814 2.00000016 + 3 -11.42200194 1.99999957 + 4 -11.38212233 2.00000013 + 5 -11.37939727 0.00002630 + 6 -11.37089864 0.02599925 + 7 -11.37086592 2.00012845 + 8 -11.37081485 5.97412838 + 9 -11.36434967 2.00000016 + 10 -11.36060107 2.00000015 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.346253 seconds (664.50 k allocations: 1.347 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.363040 seconds 1.46e+00 Gb + Total time spent building FOIS: 1.363040 seconds + + Compute PT1 wavefunction. Reference space dim: 1134 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 1.116974 seconds 6.70e-01 Gb + Compute : 0.004686 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00038659 + State 4: E(PT2) corr: -0.00000240 + State 5: E(PT2) corr: -0.00000428 + State 6: E(PT2) corr: -0.00000430 + State 7: E(PT2) corr: -0.00000573 + State 8: E(PT2) corr: -0.00000354 + State 9: E(PT2) corr: -0.00033816 + State 10: E(PT2) corr: -0.00000287 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094814 -11.45094936 + 3 -11.42200194 -11.42238852 + 4 -11.38212233 -11.38212473 + 5 -11.37939727 -11.37940155 + 6 -11.37089864 -11.37090294 + 7 -11.37086592 -11.37087165 + 8 -11.37081485 -11.37081839 + 9 -11.36434967 -11.36468783 + 10 -11.36060107 -11.36060394 + ......................................................................................| + Total time spent building PT1: 1.368874 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1134 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.020488 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.669419 seconds (105.67 k allocations: 1013.063 MiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45094947 -11.42222370 -11.38212498 -11.37940107 -11.37090273 -11.37087105 -11.37081830 -11.36445953 -11.36060405 R: 1.6e-05 1.6e-05 9.8e-03 3.9e-05 2.4e-05 4.9e-05 7.6e-05 4.1e-05 5.8e-03 1.3e-04 LinDep: 3.6e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094947* -11.42269091 -11.38212498* -11.37940107 -11.37090274 -11.37087108 -11.37081831 -11.36469348 -11.36060415 R: 2.8e-06* 4.5e-06* 7.9e-04 7.0e-06* 2.0e-05 1.9e-05 2.3e-05 1.4e-05 8.2e-04 1.8e-05 LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094947* -11.42269383 -11.38212498* -11.37940107 -11.37090274* -11.37087108 -11.37081831* -11.36469664 -11.36060416 R: 5.6e-07* 1.9e-06* 4.0e-04 2.2e-06* 1.6e-05 9.2e-06* 1.2e-05 7.3e-06* 4.6e-04 1.0e-05 LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094947* -11.42269428 -11.38212498* -11.37940108* -11.37090274* -11.37087108* -11.37081831* -11.36469743 -11.36060416* R: 1.5e-07* 6.5e-07* 1.4e-04 9.7e-07* 7.3e-06* 5.5e-06* 6.5e-06* 4.5e-06* 2.1e-04 5.0e-06* LinDep: 2.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094947* -11.42269433 -11.38212498* -11.37940108* -11.37090274* -11.37087108* -11.37081831* -11.36469758 -11.36060416* R: 4.1e-08* 2.9e-07* 4.8e-05 8.1e-07* 3.2e-06* 2.6e-06* 3.3e-06* 2.1e-06* 9.9e-05 2.8e-06* LinDep: 0.0e+00* + Iter: 6 SS: 60 E: -11.53111607* -11.45094947* -11.42269433 -11.38212498* -11.37940108* -11.37090274* -11.37087108* -11.37081831* -11.36469761 -11.36060416* R: 1.2e-08* 1.4e-07* 1.9e-05 6.5e-07* 1.8e-06* 1.5e-06* 2.3e-06* 1.1e-06* 5.2e-05 2.1e-06* LinDep: 7.1e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094947* -11.42269434* -11.38212498* -11.37940108* -11.37090274* -11.37087108* -11.37081831* -11.36469762 -11.36060416* R: 4.1e-09* 5.1e-08* 9.7e-06* 3.5e-07* 1.0e-06* 7.9e-07* 1.3e-06* 6.0e-07* 3.9e-05 1.5e-06* LinDep: 2.7e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094947* -11.42269434* -11.38212498* -11.37940108* -11.37090274* -11.37087108* -11.37081831* -11.36469763 -11.36060416* R: 1.3e-09* 1.8e-08* 5.1e-06* 1.8e-07* 6.8e-07* 4.7e-07* 7.8e-07* 3.4e-07* 3.1e-05 1.1e-06* LinDep: 1.3e-14* + Iter: 9 SS: 90 E: -11.53111607* -11.45094947* -11.42269434* -11.38212498* -11.37940108* -11.37090274* -11.37087108* -11.37081831* -11.36469763 -11.36060416* R: 4.9e-10* 6.4e-09* 2.8e-06* 1.0e-07* 5.1e-07* 2.9e-07* 4.9e-07* 2.1e-07* 2.3e-05 8.2e-07* LinDep: 7.1e-15* + Iter: 10 SS: 100 E: -11.53111607* -11.45094947* -11.42269434* -11.38212498* -11.37940108* -11.37090274* -11.37087108* -11.37081831* -11.36469764 -11.36060416* R: 1.7e-10* 2.2e-09* 1.5e-06* 5.6e-08* 3.5e-07* 1.6e-07* 2.7e-07* 1.4e-07* 1.4e-05 5.5e-07* LinDep: 7.1e-15* + Iter: 11 SS: 110 E: -11.53111607* -11.45094947* -11.42269434* -11.38212498* -11.37940108* -11.37090274* -11.37087108* -11.37081831* -11.36469764* -11.36060416* R: 5.7e-11* 8.3e-10* 6.5e-07* 2.8e-08* 2.4e-07* 1.0e-07* 1.4e-07* 8.9e-08* 8.4e-06* 3.6e-07* LinDep: 1.2e-14* + Diagonalization time: 4.188899 seconds + Compute : 0.122187 seconds (49.29 k allocations: 153.662 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094947 2.00000002 + 3 -11.42269434 1.99999933 + 4 -11.38212498 2.00000003 + 5 -11.37940108 0.00002285 + 6 -11.37090274 0.01749832 + 7 -11.37087108 2.00010507 + 8 -11.37081831 5.98260743 + 9 -11.36469764 1.99999997 + 10 -11.36060416 2.00000004 + ==================================================================| + E(Reference): -11.53111512 -11.45094814 -11.42200194 -11.38212233 -11.37939727 -11.37089864 -11.37086592 -11.37081485 -11.36434967 -11.36060107 + E(PT2): -11.53111600 -11.45094936 -11.42238852 -11.38212473 -11.37940155 -11.37090294 -11.37087165 -11.37081839 -11.36468783 -11.36060394 + E(BST): -11.53111607 -11.45094947 -11.42269434 -11.38212498 -11.37940108 -11.37090274 -11.37087108 -11.37081831 -11.36469764 -11.36060416 + + + + + =================================================================== + BST Iteration: 62 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.230001 seconds (242.56 k allocations: 127.538 MiB) + Compute : 0.010556 seconds (43.52 k allocations: 12.544 MiB) + Root Energy S2 + 1 -11.53111511 0.00000083 + 2 -11.45094813 2.00000016 + 3 -11.42269230 1.99999955 + 4 -11.38212231 2.00000012 + 5 -11.37939802 0.00002606 + 6 -11.37089975 0.01750509 + 7 -11.37086788 2.00010622 + 8 -11.37081553 5.98260154 + 9 -11.36469486 2.00000015 + 10 -11.36060122 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.246724 seconds (662.74 k allocations: 1.332 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.263480 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.263480 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 1.206486 seconds 6.62e-01 Gb + Compute : 0.004609 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00033825 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000430 + State 6: E(PT2) corr: -0.00000335 + State 7: E(PT2) corr: -0.00000405 + State 8: E(PT2) corr: -0.00000292 + State 9: E(PT2) corr: -0.00016418 + State 10: E(PT2) corr: -0.00000276 + Root E(0) E(2) + 1 -11.53111511 -11.53111600 + 2 -11.45094813 -11.45094936 + 3 -11.42269230 -11.42303055 + 4 -11.38212231 -11.38212473 + 5 -11.37939802 -11.37940232 + 6 -11.37089975 -11.37090311 + 7 -11.37086788 -11.37087192 + 8 -11.37081553 -11.37081845 + 9 -11.36469486 -11.36485903 + 10 -11.36060122 -11.36060398 + ......................................................................................| + Total time spent building PT1: 1.457482 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018489 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.645383 seconds (97.96 k allocations: 801.263 MiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45094947 -11.42295701 -11.38212499 -11.37940183 -11.37090318 -11.37087181 -11.37081858 -11.36478610 -11.36060421 R: 1.0e-05 1.3e-05 7.9e-04 1.0e-05 2.4e-05 2.3e-05 2.3e-05 2.6e-05 4.7e-04 1.5e-05 LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094948* -11.42296105 -11.38212499* -11.37940183 -11.37090318* -11.37087181 -11.37081858* -11.36478849 -11.36060421* R: 1.0e-06* 1.8e-06* 1.1e-04 1.5e-06* 2.0e-05 8.9e-06* 1.1e-05 7.9e-06* 1.3e-04 3.1e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094948* -11.42296108 -11.38212499* -11.37940184 -11.37090318* -11.37087181* -11.37081858* -11.36478855 -11.36060421* R: 1.9e-07* 4.6e-07* 5.4e-05 8.8e-07* 1.5e-05 3.1e-06* 3.6e-06* 2.3e-06* 8.0e-05 2.5e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094948* -11.42296109 -11.38212499* -11.37940184* -11.37090318* -11.37087181* -11.37081858* -11.36478858 -11.36060421* R: 5.2e-08* 2.2e-07* 3.7e-05 8.4e-07* 5.6e-06* 1.7e-06* 2.4e-06* 1.3e-06* 5.8e-05 3.2e-06* LinDep: 8.9e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094948* -11.42296110 -11.38212499* -11.37940184* -11.37090318* -11.37087181* -11.37081858* -11.36478859 -11.36060421* R: 1.5e-08* 1.1e-07* 1.2e-05 4.1e-07* 3.3e-06* 1.1e-06* 1.4e-06* 8.1e-07* 2.9e-05 2.2e-06* LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094948* -11.42296110* -11.38212499* -11.37940184* -11.37090318* -11.37087181* -11.37081858* -11.36478859 -11.36060421* R: 5.4e-09* 3.7e-08* 4.0e-06* 1.8e-07* 1.7e-06* 4.5e-07* 5.8e-07* 3.2e-07* 1.6e-05 1.1e-06* LinDep: 8.9e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094948* -11.42296110* -11.38212499* -11.37940184* -11.37090318* -11.37087181* -11.37081858* -11.36478859 -11.36060421* R: 1.8e-09* 1.1e-08* 1.9e-06* 8.6e-08* 8.1e-07* 2.2e-07* 3.0e-07* 1.5e-07* 1.3e-05 6.5e-07* LinDep: 4.2e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094948* -11.42296110* -11.38212499* -11.37940184* -11.37090318* -11.37087181* -11.37081858* -11.36478859* -11.36060421* R: 5.8e-10* 4.1e-09* 9.1e-07* 4.5e-08* 6.1e-07* 1.3e-07* 1.6e-07* 8.7e-08* 8.0e-06* 4.2e-07* LinDep: 3.6e-15* + Diagonalization time: 2.933803 seconds + Compute : 0.121555 seconds (49.45 k allocations: 153.669 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094948 2.00000002 + 3 -11.42296110 1.99999933 + 4 -11.38212499 2.00000003 + 5 -11.37940184 0.00002239 + 6 -11.37090318 0.01493438 + 7 -11.37087181 2.00009911 + 8 -11.37081858 5.98516511 + 9 -11.36478859 1.99999996 + 10 -11.36060421 2.00000004 + ==================================================================| + E(Reference): -11.53111511 -11.45094813 -11.42269230 -11.38212231 -11.37939802 -11.37089975 -11.37086788 -11.37081553 -11.36469486 -11.36060122 + E(PT2): -11.53111600 -11.45094936 -11.42303055 -11.38212473 -11.37940232 -11.37090311 -11.37087192 -11.37081845 -11.36485903 -11.36060398 + E(BST): -11.53111607 -11.45094948 -11.42296110 -11.38212499 -11.37940184 -11.37090318 -11.37087181 -11.37081858 -11.36478859 -11.36060421 + + + + + =================================================================== + BST Iteration: 63 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.235692 seconds (242.71 k allocations: 127.544 MiB) + Compute : 0.011633 seconds (43.54 k allocations: 12.546 MiB) + Root Energy S2 + 1 -11.53111511 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42295906 1.99999956 + 4 -11.38212232 2.00000012 + 5 -11.37939878 0.00002560 + 6 -11.37090019 0.01494120 + 7 -11.37086861 2.00010033 + 8 -11.37081581 5.98515916 + 9 -11.36478582 2.00000015 + 10 -11.36060128 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.481550 seconds (663.05 k allocations: 1.332 GiB, 12.95% gc time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.498629 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.498629 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.708079 seconds 6.62e-01 Gb + Compute : 0.004317 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00033239 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000431 + State 6: E(PT2) corr: -0.00000304 + State 7: E(PT2) corr: -0.00000353 + State 8: E(PT2) corr: -0.00000271 + State 9: E(PT2) corr: -0.00015719 + State 10: E(PT2) corr: -0.00000275 + Root E(0) E(2) + 1 -11.53111511 -11.53111600 + 2 -11.45094814 -11.45094937 + 3 -11.42295906 -11.42329144 + 4 -11.38212232 -11.38212474 + 5 -11.37939878 -11.37940308 + 6 -11.37090019 -11.37090322 + 7 -11.37086861 -11.37087213 + 8 -11.37081581 -11.37081852 + 9 -11.36478582 -11.36494301 + 10 -11.36060128 -11.36060403 + ......................................................................................| + Total time spent building PT1: 0.973168 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018712 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.836657 seconds (104.74 k allocations: 1012.984 MiB, 18.02% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094948* -11.42321717 -11.38212500* -11.37940260 -11.37090338* -11.37087216* -11.37081870* -11.36487375 -11.36060426* R: 9.8e-07* 1.1e-06* 1.3e-04 1.4e-06* 1.6e-05 6.9e-06* 8.8e-06* 5.6e-06* 1.1e-04 3.1e-06* LinDep: 5.6e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094948* -11.42321733 -11.38212500* -11.37940260 -11.37090338* -11.37087216* -11.37081870* -11.36487392 -11.36060426* R: 1.4e-07* 2.7e-07* 5.8e-05 6.9e-07* 1.2e-05 2.3e-06* 3.2e-06* 1.8e-06* 6.9e-05 2.6e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094948* -11.42321735 -11.38212500* -11.37940260* -11.37090338* -11.37087216* -11.37081870* -11.36487394 -11.36060426* R: 2.8e-08* 1.4e-07* 3.3e-05 4.9e-07* 3.8e-06* 1.0e-06* 1.6e-06* 7.3e-07* 5.1e-05 2.6e-06* LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094948* -11.42321735 -11.38212500* -11.37940260* -11.37090338* -11.37087216* -11.37081870* -11.36487395 -11.36060426* R: 7.4e-09* 5.9e-08* 1.3e-05 2.6e-07* 2.6e-06* 7.1e-07* 1.0e-06* 4.8e-07* 3.0e-05 1.9e-06* LinDep: 5.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094948* -11.42321735* -11.38212500* -11.37940260* -11.37090338* -11.37087216* -11.37081870* -11.36487396 -11.36060426* R: 2.4e-09* 2.0e-08* 3.1e-06* 8.5e-08* 1.6e-06* 4.1e-07* 5.0e-07* 2.8e-07* 1.2e-05 7.1e-07* LinDep: 2.7e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094948* -11.42321735* -11.38212500* -11.37940260* -11.37090338* -11.37087216* -11.37081870* -11.36487396* -11.36060426* R: 8.1e-10* 7.3e-09* 1.2e-06* 3.6e-08* 8.4e-07* 2.0e-07* 2.5e-07* 1.3e-07* 9.4e-06* 4.2e-07* LinDep: 2.9e-15* + Diagonalization time: 2.178062 seconds + Compute : 0.126437 seconds (49.45 k allocations: 153.667 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094948 2.00000001 + 3 -11.42321735 1.99999934 + 4 -11.38212500 2.00000003 + 5 -11.37940260 0.00002263 + 6 -11.37090338 0.01384540 + 7 -11.37087216 2.00009695 + 8 -11.37081870 5.98625145 + 9 -11.36487396 1.99999996 + 10 -11.36060426 2.00000004 + ==================================================================| + E(Reference): -11.53111511 -11.45094814 -11.42295906 -11.38212232 -11.37939878 -11.37090019 -11.37086861 -11.37081581 -11.36478582 -11.36060128 + E(PT2): -11.53111600 -11.45094937 -11.42329144 -11.38212474 -11.37940308 -11.37090322 -11.37087213 -11.37081852 -11.36494301 -11.36060403 + E(BST): -11.53111607 -11.45094948 -11.42321735 -11.38212500 -11.37940260 -11.37090338 -11.37087216 -11.37081870 -11.36487396 -11.36060426 + + + + + =================================================================== + BST Iteration: 64 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228688 seconds (244.01 k allocations: 127.603 MiB) + Compute : 0.010857 seconds (43.62 k allocations: 12.547 MiB) + Root Energy S2 + 1 -11.53111511 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42321532 1.99999956 + 4 -11.38212233 2.00000012 + 5 -11.37939954 0.00002583 + 6 -11.37090039 0.01385225 + 7 -11.37086895 2.00009821 + 8 -11.37081593 5.98624549 + 9 -11.36487119 2.00000015 + 10 -11.36060133 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.715070 seconds (663.72 k allocations: 1.332 GiB, 25.92% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.732388 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.732388 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.653636 seconds 6.62e-01 Gb + Compute : 0.004394 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00032998 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000431 + State 6: E(PT2) corr: -0.00000295 + State 7: E(PT2) corr: -0.00000339 + State 8: E(PT2) corr: -0.00000266 + State 9: E(PT2) corr: -0.00015579 + State 10: E(PT2) corr: -0.00000274 + Root E(0) E(2) + 1 -11.53111511 -11.53111600 + 2 -11.45094814 -11.45094937 + 3 -11.42321532 -11.42354530 + 4 -11.38212233 -11.38212474 + 5 -11.37939954 -11.37940386 + 6 -11.37090039 -11.37090334 + 7 -11.37086895 -11.37087234 + 8 -11.37081593 -11.37081859 + 9 -11.36487119 -11.36502698 + 10 -11.36060133 -11.36060407 + ......................................................................................| + Total time spent building PT1: 0.903026 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018437 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.672418 seconds (105.37 k allocations: 1013.018 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094948* -11.42347043 -11.38212501* -11.37940337 -11.37090351* -11.37087240* -11.37081879* -11.36495828 -11.36060431* R: 4.1e-07* 4.6e-07* 1.5e-04 8.6e-07* 1.6e-05 3.7e-06* 4.8e-06* 2.9e-06* 8.3e-05 2.3e-06* LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094948* -11.42347065 -11.38212501* -11.37940337* -11.37090351* -11.37087240* -11.37081879* -11.36495840 -11.36060431* R: 6.2e-08* 9.3e-08* 6.0e-05 8.4e-07* 9.5e-06* 1.3e-06* 2.4e-06* 9.5e-07* 9.2e-05 3.8e-06* LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094948* -11.42347066 -11.38212501* -11.37940337* -11.37090351* -11.37087240* -11.37081879* -11.36495843 -11.36060431* R: 1.3e-08* 3.2e-08* 1.9e-05 2.6e-07* 4.6e-06* 6.7e-07* 8.2e-07* 4.0e-07* 2.4e-05 1.3e-06* LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094948* -11.42347066* -11.38212501* -11.37940337* -11.37090351* -11.37087240* -11.37081879* -11.36495843 -11.36060431* R: 4.1e-09* 1.4e-08* 5.7e-06* 1.0e-07* 2.6e-06* 4.8e-07* 4.6e-07* 2.6e-07* 1.0e-05 5.7e-07* LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094948* -11.42347066* -11.38212501* -11.37940337* -11.37090351* -11.37087240* -11.37081879* -11.36495843* -11.36060431* R: 1.4e-09* 5.7e-09* 2.6e-06* 5.9e-08* 1.5e-06* 2.5e-07* 2.9e-07* 1.7e-07* 9.5e-06* 4.6e-07* LinDep: 4.2e-15* + Diagonalization time: 1.931928 seconds + Compute : 0.118204 seconds (49.41 k allocations: 143.195 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094948 2.00000001 + 3 -11.42347066 1.99999934 + 4 -11.38212501 2.00000003 + 5 -11.37940337 0.00002290 + 6 -11.37090351 0.01315925 + 7 -11.37087240 2.00009507 + 8 -11.37081879 5.98693587 + 9 -11.36495843 1.99999996 + 10 -11.36060431 2.00000004 + ==================================================================| + E(Reference): -11.53111511 -11.45094814 -11.42321532 -11.38212233 -11.37939954 -11.37090039 -11.37086895 -11.37081593 -11.36487119 -11.36060133 + E(PT2): -11.53111600 -11.45094937 -11.42354530 -11.38212474 -11.37940386 -11.37090334 -11.37087234 -11.37081859 -11.36502698 -11.36060407 + E(BST): -11.53111607 -11.45094948 -11.42347066 -11.38212501 -11.37940337 -11.37090351 -11.37087240 -11.37081879 -11.36495843 -11.36060431 + + + + + =================================================================== + BST Iteration: 65 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.232925 seconds (244.43 k allocations: 127.616 MiB) + Compute : 0.010635 seconds (43.60 k allocations: 12.548 MiB) + Root Energy S2 + 1 -11.53111511 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42346863 1.99999956 + 4 -11.38212234 2.00000012 + 5 -11.37940031 0.00002610 + 6 -11.37090053 0.01316612 + 7 -11.37086919 2.00009633 + 8 -11.37081602 5.98692990 + 9 -11.36495567 2.00000015 + 10 -11.36060138 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.224704 seconds (662.83 k allocations: 1.332 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.240994 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.240994 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 1.173700 seconds 6.62e-01 Gb + Compute : 0.004271 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00032832 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000432 + State 6: E(PT2) corr: -0.00000293 + State 7: E(PT2) corr: -0.00000335 + State 8: E(PT2) corr: -0.00000264 + State 9: E(PT2) corr: -0.00015470 + State 10: E(PT2) corr: -0.00000274 + Root E(0) E(2) + 1 -11.53111511 -11.53111600 + 2 -11.45094814 -11.45094937 + 3 -11.42346863 -11.42379694 + 4 -11.38212234 -11.38212475 + 5 -11.37940031 -11.37940463 + 6 -11.37090053 -11.37090345 + 7 -11.37086919 -11.37087255 + 8 -11.37081602 -11.37081866 + 9 -11.36495567 -11.36511037 + 10 -11.36060138 -11.36060411 + ......................................................................................| + Total time spent building PT1: 1.432810 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018274 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.665100 seconds (105.62 k allocations: 1013.068 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094948* -11.42372182 -11.38212501* -11.37940414 -11.37090364* -11.37087262* -11.37081886* -11.36504209 -11.36060435* R: 2.7e-07* 3.2e-07* 1.7e-04 7.9e-07* 1.6e-05 1.9e-06* 2.7e-06* 1.4e-06* 9.2e-05 2.2e-06* LinDep: 1.1e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094948* -11.42372207 -11.38212501* -11.37940414 -11.37090364* -11.37087262* -11.37081886* -11.36504223 -11.36060435* R: 4.2e-08* 7.1e-08* 6.1e-05 8.4e-07* 1.2e-05 1.1e-06* 2.0e-06* 5.7e-07* 9.1e-05 3.7e-06* LinDep: 3.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094948* -11.42372208 -11.38212501* -11.37940414* -11.37090364* -11.37087262* -11.37081886* -11.36504225 -11.36060435* R: 1.0e-08* 2.6e-08* 2.1e-05 2.9e-07* 5.1e-06* 6.2e-07* 7.6e-07* 2.8e-07* 3.1e-05 1.5e-06* LinDep: 2.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094948* -11.42372208* -11.38212501* -11.37940414* -11.37090364* -11.37087262* -11.37081886* -11.36504226 -11.36060435* R: 3.6e-09* 1.2e-08* 8.4e-06* 1.6e-07* 2.2e-06* 3.8e-07* 4.2e-07* 1.9e-07* 1.5e-05 9.1e-07* LinDep: 4.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094948* -11.42372208* -11.38212501* -11.37940414* -11.37090364* -11.37087262* -11.37081886* -11.36504226 -11.36060435* R: 1.2e-09* 5.3e-09* 2.8e-06* 7.2e-08* 1.4e-06* 1.9e-07* 2.7e-07* 1.3e-07* 1.1e-05 6.2e-07* LinDep: 6.7e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094948* -11.42372208* -11.38212501* -11.37940414* -11.37090364* -11.37087262* -11.37081886* -11.36504226* -11.36060435* R: 3.5e-10* 2.5e-09* 1.3e-06* 3.8e-08* 9.0e-07* 1.0e-07* 1.5e-07* 6.4e-08* 8.3e-06* 4.8e-07* LinDep: 9.8e-15* + Diagonalization time: 2.169356 seconds + Compute : 0.121678 seconds (49.51 k allocations: 153.672 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094948 2.00000001 + 3 -11.42372208 1.99999934 + 4 -11.38212501 2.00000003 + 5 -11.37940414 0.00002308 + 6 -11.37090364 0.01256679 + 7 -11.37087262 2.00009330 + 8 -11.37081886 5.98752645 + 9 -11.36504226 1.99999996 + 10 -11.36060435 2.00000004 + ==================================================================| + E(Reference): -11.53111511 -11.45094814 -11.42346863 -11.38212234 -11.37940031 -11.37090053 -11.37086919 -11.37081602 -11.36495567 -11.36060138 + E(PT2): -11.53111600 -11.45094937 -11.42379694 -11.38212475 -11.37940463 -11.37090345 -11.37087255 -11.37081866 -11.36511037 -11.36060411 + E(BST): -11.53111607 -11.45094948 -11.42372208 -11.38212501 -11.37940414 -11.37090364 -11.37087262 -11.37081886 -11.36504226 -11.36060435 + + + + + =================================================================== + BST Iteration: 66 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226271 seconds (244.40 k allocations: 127.606 MiB) + Compute : 0.010414 seconds (43.54 k allocations: 12.545 MiB) + Root Energy S2 + 1 -11.53111511 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42372006 1.99999957 + 4 -11.38212234 2.00000011 + 5 -11.37940108 0.00002628 + 6 -11.37090065 0.01257366 + 7 -11.37086941 2.00009458 + 8 -11.37081609 5.98752048 + 9 -11.36503950 2.00000015 + 10 -11.36060142 2.00000014 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.754358 seconds (662.85 k allocations: 1.332 GiB, 13.74% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.780348 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.780348 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.641956 seconds 6.62e-01 Gb + Compute : 0.004333 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00032677 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000433 + State 6: E(PT2) corr: -0.00000292 + State 7: E(PT2) corr: -0.00000334 + State 8: E(PT2) corr: -0.00000263 + State 9: E(PT2) corr: -0.00015351 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111511 -11.53111600 + 2 -11.45094814 -11.45094937 + 3 -11.42372006 -11.42404683 + 4 -11.38212234 -11.38212476 + 5 -11.37940108 -11.37940541 + 6 -11.37090065 -11.37090357 + 7 -11.37086941 -11.37087275 + 8 -11.37081609 -11.37081872 + 9 -11.36503950 -11.36519302 + 10 -11.36060142 -11.36060415 + ......................................................................................| + Total time spent building PT1: 0.990276 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018857 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 1.402059 seconds (105.96 k allocations: 1013.051 MiB, 53.85% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094948* -11.42397156 -11.38212502* -11.37940491 -11.37090375* -11.37087283* -11.37081893* -11.36512522 -11.36060439* R: 2.7e-07* 3.2e-07* 1.5e-04 7.9e-07* 1.6e-05 1.3e-06* 2.1e-06* 8.9e-07* 9.3e-05 2.2e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094948* -11.42397177 -11.38212502* -11.37940492* -11.37090375* -11.37087283* -11.37081893* -11.36512535 -11.36060440* R: 4.0e-08* 9.4e-08* 5.9e-05 7.8e-07* 8.0e-06* 7.8e-07* 1.8e-06* 4.3e-07* 7.9e-05 3.2e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094948* -11.42397178 -11.38212502* -11.37940492* -11.37090375* -11.37087283* -11.37081893* -11.36512537 -11.36060440* R: 9.6e-09* 3.7e-08* 2.5e-05 4.2e-07* 4.6e-06* 5.3e-07* 9.1e-07* 2.0e-07* 3.9e-05 2.1e-06* LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111607* -11.45094948* -11.42397178* -11.38212502* -11.37940492* -11.37090375* -11.37087283* -11.37081893* -11.36512538 -11.36060440* R: 3.3e-09* 1.3e-08* 8.6e-06* 2.1e-07* 2.1e-06* 3.2e-07* 5.3e-07* 1.5e-07* 2.2e-05 1.3e-06* LinDep: 0.0e+00* + Iter: 5 SS: 50 E: -11.53111607* -11.45094948* -11.42397178* -11.38212502* -11.37940492* -11.37090375* -11.37087283* -11.37081893* -11.36512538 -11.36060440* R: 1.1e-09* 5.6e-09* 2.5e-06* 7.1e-08* 1.4e-06* 1.5e-07* 2.5e-07* 9.1e-08* 1.1e-05 6.1e-07* LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094948* -11.42397178* -11.38212502* -11.37940492* -11.37090375* -11.37087283* -11.37081893* -11.36512538* -11.36060440* R: 3.3e-10* 2.8e-09* 1.0e-06* 2.7e-08* 8.4e-07* 9.0e-08* 1.0e-07* 4.6e-08* 6.1e-06* 3.3e-07* LinDep: 1.2e-15* + Diagonalization time: 2.850524 seconds + Compute : 0.314716 seconds (49.73 k allocations: 153.679 MiB, 72.74% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094948 2.00000001 + 3 -11.42397178 1.99999934 + 4 -11.38212502 2.00000003 + 5 -11.37940492 0.00002326 + 6 -11.37090375 0.01201353 + 7 -11.37087283 2.00009144 + 8 -11.37081893 5.98807781 + 9 -11.36512538 1.99999996 + 10 -11.36060440 2.00000004 + ==================================================================| + E(Reference): -11.53111511 -11.45094814 -11.42372006 -11.38212234 -11.37940108 -11.37090065 -11.37086941 -11.37081609 -11.36503950 -11.36060142 + E(PT2): -11.53111600 -11.45094937 -11.42404683 -11.38212476 -11.37940541 -11.37090357 -11.37087275 -11.37081872 -11.36519302 -11.36060415 + E(BST): -11.53111607 -11.45094948 -11.42397178 -11.38212502 -11.37940492 -11.37090375 -11.37087283 -11.37081893 -11.36512538 -11.36060440 + + + + + =================================================================== + BST Iteration: 67 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.237826 seconds (241.91 k allocations: 93.848 MiB) + Compute : 0.011579 seconds (43.77 k allocations: 12.553 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42396976 1.99999957 + 4 -11.38212235 2.00000011 + 5 -11.37940186 0.00002646 + 6 -11.37090077 0.01202039 + 7 -11.37086962 2.00009273 + 8 -11.37081616 5.98807185 + 9 -11.36512263 2.00000015 + 10 -11.36060146 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.261940 seconds (662.73 k allocations: 1.332 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.278787 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.278787 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.658531 seconds 6.62e-01 Gb + Compute : 0.004320 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00032519 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000434 + State 6: E(PT2) corr: -0.00000291 + State 7: E(PT2) corr: -0.00000333 + State 8: E(PT2) corr: -0.00000262 + State 9: E(PT2) corr: -0.00015245 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094814 -11.45094937 + 3 -11.42396976 -11.42429495 + 4 -11.38212235 -11.38212477 + 5 -11.37940186 -11.37940620 + 6 -11.37090077 -11.37090368 + 7 -11.37086962 -11.37087295 + 8 -11.37081616 -11.37081879 + 9 -11.36512263 -11.36527508 + 10 -11.36060146 -11.36060419 + ......................................................................................| + Total time spent building PT1: 0.922177 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017676 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.867744 seconds (106.19 k allocations: 1013.055 MiB, 20.37% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094948* -11.42421948 -11.38212503* -11.37940569 -11.37090386* -11.37087303* -11.37081899* -11.36520772 -11.36060444* R: 2.8e-07* 3.5e-07* 1.7e-04 7.6e-07* 1.6e-05 1.2e-06* 1.8e-06* 7.2e-07* 9.1e-05 2.1e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094948* -11.42421972 -11.38212503* -11.37940570* -11.37090386* -11.37087303* -11.37081899* -11.36520785 -11.36060444* R: 4.2e-08* 1.0e-07* 5.9e-05 7.5e-07* 8.4e-06* 7.7e-07* 1.7e-06* 3.7e-07* 7.7e-05 3.2e-06* LinDep: 2.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094948* -11.42421973 -11.38212503* -11.37940570* -11.37090386* -11.37087303* -11.37081899* -11.36520787 -11.36060444* R: 9.8e-09* 4.0e-08* 2.2e-05 3.0e-07* 4.4e-06* 5.1e-07* 6.7e-07* 1.9e-07* 2.8e-05 1.4e-06* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094948* -11.42421973* -11.38212503* -11.37940570* -11.37090386* -11.37087303* -11.37081899* -11.36520787 -11.36060444* R: 3.2e-09* 1.3e-08* 7.3e-06* 1.5e-07* 2.2e-06* 3.2e-07* 3.7e-07* 1.3e-07* 1.3e-05 7.9e-07* LinDep: 2.2e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094948* -11.42421973* -11.38212503* -11.37940570* -11.37090386* -11.37087303* -11.37081899* -11.36520787* -11.36060444* R: 1.1e-09* 4.8e-09* 3.2e-06* 7.9e-08* 1.4e-06* 1.4e-07* 2.2e-07* 7.5e-08* 9.1e-06* 5.1e-07* LinDep: 8.9e-16* + Diagonalization time: 1.978449 seconds + Compute : 0.126664 seconds (49.28 k allocations: 153.664 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094948 2.00000001 + 3 -11.42421973 1.99999934 + 4 -11.38212503 2.00000003 + 5 -11.37940570 0.00002345 + 6 -11.37090386 0.01147925 + 7 -11.37087303 2.00008889 + 8 -11.37081899 5.98861083 + 9 -11.36520787 1.99999996 + 10 -11.36060444 2.00000004 + ==================================================================| + E(Reference): -11.53111512 -11.45094814 -11.42396976 -11.38212235 -11.37940186 -11.37090077 -11.37086962 -11.37081616 -11.36512263 -11.36060146 + E(PT2): -11.53111600 -11.45094937 -11.42429495 -11.38212477 -11.37940620 -11.37090368 -11.37087295 -11.37081879 -11.36527508 -11.36060419 + E(BST): -11.53111607 -11.45094948 -11.42421973 -11.38212503 -11.37940570 -11.37090386 -11.37087303 -11.37081899 -11.36520787 -11.36060444 + + + + + =================================================================== + BST Iteration: 68 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.244204 seconds (243.38 k allocations: 127.577 MiB) + Compute : 0.010828 seconds (43.73 k allocations: 12.551 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42421771 1.99999957 + 4 -11.38212236 2.00000011 + 5 -11.37940264 0.00002664 + 6 -11.37090088 0.01148611 + 7 -11.37086982 2.00009018 + 8 -11.37081623 5.98860489 + 9 -11.36520513 2.00000015 + 10 -11.36060150 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.729920 seconds (662.92 k allocations: 1.332 GiB, 23.45% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.746898 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.746898 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.659322 seconds 6.62e-01 Gb + Compute : 0.004459 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00032367 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000434 + State 6: E(PT2) corr: -0.00000290 + State 7: E(PT2) corr: -0.00000332 + State 8: E(PT2) corr: -0.00000262 + State 9: E(PT2) corr: -0.00015128 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094814 -11.45094937 + 3 -11.42421771 -11.42454139 + 4 -11.38212236 -11.38212477 + 5 -11.37940264 -11.37940698 + 6 -11.37090088 -11.37090378 + 7 -11.37086982 -11.37087315 + 8 -11.37081623 -11.37081885 + 9 -11.36520513 -11.36535640 + 10 -11.36060150 -11.36060423 + ......................................................................................| + Total time spent building PT1: 0.914398 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017368 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.742827 seconds (105.56 k allocations: 1013.028 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094948* -11.42446577 -11.38212503* -11.37940648 -11.37090397* -11.37087323* -11.37081906* -11.36528952 -11.36060448* R: 2.6e-07* 3.1e-07* 1.7e-04 7.5e-07* 1.6e-05 1.1e-06* 1.7e-06* 6.3e-07* 8.6e-05 2.1e-06* LinDep: 7.8e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094948* -11.42446600 -11.38212503* -11.37940648 -11.37090397* -11.37087323* -11.37081906* -11.36528964 -11.36060448* R: 3.9e-08* 6.7e-08* 6.3e-05 8.2e-07* 1.3e-05 9.5e-07* 1.9e-06* 3.6e-07* 8.5e-05 3.4e-06* LinDep: 3.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094948* -11.42446602 -11.38212503* -11.37940648* -11.37090397* -11.37087323* -11.37081906* -11.36528966 -11.36060448* R: 9.3e-09* 2.3e-08* 2.6e-05 3.6e-07* 5.1e-06* 5.8e-07* 7.7e-07* 2.1e-07* 3.0e-05 1.7e-06* LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094948* -11.42446602* -11.38212503* -11.37940648* -11.37090397* -11.37087323* -11.37081906* -11.36528966 -11.36060448* R: 3.2e-09* 1.0e-08* 9.1e-06* 2.0e-07* 2.2e-06* 3.2e-07* 4.8e-07* 1.3e-07* 1.8e-05 1.2e-06* LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094948* -11.42446602* -11.38212503* -11.37940648* -11.37090397* -11.37087323* -11.37081906* -11.36528967* -11.36060448* R: 1.0e-09* 5.0e-09* 2.4e-06* 6.7e-08* 1.4e-06* 1.4e-07* 2.1e-07* 6.8e-08* 9.8e-06* 5.4e-07* LinDep: 1.3e-15* + Diagonalization time: 2.389011 seconds + Compute : 0.123684 seconds (49.48 k allocations: 153.671 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094948 2.00000001 + 3 -11.42446602 1.99999934 + 4 -11.38212503 2.00000003 + 5 -11.37940648 0.00002365 + 6 -11.37090397 0.01094832 + 7 -11.37087323 2.00008753 + 8 -11.37081906 5.98913931 + 9 -11.36528967 1.99999996 + 10 -11.36060448 2.00000004 + ==================================================================| + E(Reference): -11.53111512 -11.45094814 -11.42421771 -11.38212236 -11.37940264 -11.37090088 -11.37086982 -11.37081623 -11.36520513 -11.36060150 + E(PT2): -11.53111600 -11.45094937 -11.42454139 -11.38212477 -11.37940698 -11.37090378 -11.37087315 -11.37081885 -11.36535640 -11.36060423 + E(BST): -11.53111607 -11.45094948 -11.42446602 -11.38212503 -11.37940648 -11.37090397 -11.37087323 -11.37081906 -11.36528967 -11.36060448 + + + + + =================================================================== + BST Iteration: 69 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.233752 seconds (244.59 k allocations: 127.619 MiB) + Compute : 0.010492 seconds (43.78 k allocations: 12.555 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42446400 1.99999957 + 4 -11.38212237 2.00000011 + 5 -11.37940342 0.00002684 + 6 -11.37090099 0.01095517 + 7 -11.37087002 2.00008882 + 8 -11.37081630 5.98913338 + 9 -11.36528692 2.00000014 + 10 -11.36060154 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.238627 seconds (663.22 k allocations: 1.332 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.256983 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.256983 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 1.166039 seconds 6.62e-01 Gb + Compute : 0.004278 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00032214 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000435 + State 6: E(PT2) corr: -0.00000290 + State 7: E(PT2) corr: -0.00000332 + State 8: E(PT2) corr: -0.00000261 + State 9: E(PT2) corr: -0.00015014 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094814 -11.45094937 + 3 -11.42446400 -11.42478614 + 4 -11.38212237 -11.38212478 + 5 -11.37940342 -11.37940777 + 6 -11.37090099 -11.37090389 + 7 -11.37087002 -11.37087334 + 8 -11.37081630 -11.37081891 + 9 -11.36528692 -11.36543706 + 10 -11.36060154 -11.36060427 + ......................................................................................| + Total time spent building PT1: 1.427552 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017604 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.648402 seconds (98.05 k allocations: 801.296 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094948* -11.42471038 -11.38212504* -11.37940726 -11.37090408* -11.37087343* -11.37081912* -11.36537065 -11.36060451* R: 2.5e-07* 3.0e-07* 1.7e-04 7.4e-07* 1.6e-05 1.1e-06* 1.7e-06* 6.1e-07* 8.5e-05 2.0e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094948* -11.42471061 -11.38212504* -11.37940727 -11.37090408* -11.37087343* -11.37081912* -11.36537076 -11.36060451* R: 3.7e-08* 6.8e-08* 6.3e-05 8.0e-07* 1.3e-05 9.7e-07* 1.8e-06* 3.4e-07* 7.7e-05 3.1e-06* LinDep: 2.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094948* -11.42471062 -11.38212504* -11.37940727* -11.37090408* -11.37087343* -11.37081912* -11.36537078 -11.36060451* R: 8.7e-09* 2.5e-08* 2.6e-05 4.2e-07* 4.6e-06* 5.5e-07* 9.3e-07* 2.1e-07* 3.7e-05 2.0e-06* LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111607* -11.45094948* -11.42471062* -11.38212504* -11.37940727* -11.37090408* -11.37087343* -11.37081912* -11.36537079 -11.36060451* R: 3.0e-09* 1.1e-08* 8.2e-06* 1.9e-07* 2.2e-06* 3.2e-07* 4.9e-07* 1.3e-07* 2.0e-05 1.2e-06* LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094948* -11.42471062* -11.38212504* -11.37940727* -11.37090408* -11.37087343* -11.37081912* -11.36537079 -11.36060451* R: 1.0e-09* 5.3e-09* 2.8e-06* 8.4e-08* 1.5e-06* 1.4e-07* 2.6e-07* 6.7e-08* 1.2e-05 7.1e-07* LinDep: 3.3e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094948* -11.42471062* -11.38212504* -11.37940727* -11.37090408* -11.37087343* -11.37081912* -11.36537079* -11.36060451* R: 3.0e-10* 2.5e-09* 9.3e-07* 3.4e-08* 8.9e-07* 9.1e-08* 1.3e-07* 3.7e-08* 6.9e-06* 4.2e-07* LinDep: 1.3e-15* + Diagonalization time: 2.217639 seconds + Compute : 0.111000 seconds (48.52 k allocations: 119.867 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094948 2.00000001 + 3 -11.42471062 1.99999934 + 4 -11.38212504 2.00000003 + 5 -11.37940727 0.00002381 + 6 -11.37090408 0.01046506 + 7 -11.37087343 2.00008554 + 8 -11.37081912 5.98962081 + 9 -11.36537079 1.99999996 + 10 -11.36060451 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094814 -11.42446400 -11.38212237 -11.37940342 -11.37090099 -11.37087002 -11.37081630 -11.36528692 -11.36060154 + E(PT2): -11.53111600 -11.45094937 -11.42478614 -11.38212478 -11.37940777 -11.37090389 -11.37087334 -11.37081891 -11.36543706 -11.36060427 + E(BST): -11.53111607 -11.45094948 -11.42471062 -11.38212504 -11.37940727 -11.37090408 -11.37087343 -11.37081912 -11.36537079 -11.36060451 + + + + + =================================================================== + BST Iteration: 70 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.231459 seconds (243.49 k allocations: 127.580 MiB) + Compute : 0.010494 seconds (43.52 k allocations: 12.544 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42470861 1.99999957 + 4 -11.38212237 2.00000011 + 5 -11.37940421 0.00002699 + 6 -11.37090110 0.01047190 + 7 -11.37087022 2.00008683 + 8 -11.37081637 5.98961489 + 9 -11.36536805 2.00000014 + 10 -11.36060158 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.392876 seconds (662.59 k allocations: 1.332 GiB, 12.35% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.409446 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.409446 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.631751 seconds 6.62e-01 Gb + Compute : 0.004470 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00031871 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000436 + State 6: E(PT2) corr: -0.00000289 + State 7: E(PT2) corr: -0.00000331 + State 8: E(PT2) corr: -0.00000260 + State 9: E(PT2) corr: -0.00014861 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094814 -11.45094937 + 3 -11.42470861 -11.42502732 + 4 -11.38212237 -11.38212479 + 5 -11.37940421 -11.37940857 + 6 -11.37090110 -11.37090399 + 7 -11.37087022 -11.37087353 + 8 -11.37081637 -11.37081897 + 9 -11.36536805 -11.36551667 + 10 -11.36060158 -11.36060431 + ......................................................................................| + Total time spent building PT1: 0.892458 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018032 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.811464 seconds (107.64 k allocations: 1013.116 MiB, 16.91% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094948* -11.42495021 -11.38212505* -11.37940806 -11.37090419* -11.37087362 -11.37081918* -11.36544855 -11.36060455 R: 2.9e-07* 7.6e-07* 6.6e-04 8.1e-06* 1.7e-05 1.1e-06* 1.6e-05 6.7e-07* 6.7e-04 1.9e-05 LinDep: 3.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094948* -11.42495306 -11.38212505* -11.37940806 -11.37090419* -11.37087362* -11.37081918* -11.36545332 -11.36060455* R: 6.8e-08* 3.1e-07* 8.0e-05 9.8e-07* 1.1e-05 8.8e-07* 2.1e-06* 4.0e-07* 9.0e-05 3.1e-06* LinDep: 7.8e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094948* -11.42495309 -11.38212505* -11.37940806* -11.37090419* -11.37087362* -11.37081918* -11.36545337 -11.36060455* R: 2.4e-08* 1.3e-07* 3.5e-05 5.5e-07* 9.2e-06* 7.5e-07* 1.5e-06* 2.1e-07* 6.7e-05 3.0e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094948* -11.42495309 -11.38212505* -11.37940806* -11.37090419* -11.37087362* -11.37081918* -11.36545339 -11.36060455* R: 6.3e-09* 4.6e-08* 1.1e-05 2.4e-07* 3.0e-06* 3.3e-07* 8.0e-07* 1.3e-07* 3.8e-05 2.0e-06* LinDep: 3.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094948* -11.42495309* -11.38212505* -11.37940806* -11.37090419* -11.37087362* -11.37081918* -11.36545340 -11.36060455* R: 1.7e-09* 1.6e-08* 4.8e-06* 1.3e-07* 1.5e-06* 1.5e-07* 4.1e-07* 7.5e-08* 1.8e-05 1.1e-06* LinDep: 1.3e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094948* -11.42495309* -11.38212505* -11.37940806* -11.37090419* -11.37087362* -11.37081918* -11.36545340* -11.36060455* R: 6.4e-10* 6.4e-09* 2.3e-06* 6.8e-08* 7.4e-07* 8.7e-08* 1.9e-07* 4.6e-08* 8.0e-06* 5.9e-07* LinDep: 8.9e-16* + Diagonalization time: 2.192114 seconds + Compute : 0.127425 seconds (49.54 k allocations: 153.672 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094948 2.00000001 + 3 -11.42495309 1.99999935 + 4 -11.38212505 2.00000003 + 5 -11.37940806 0.00002491 + 6 -11.37090419 0.00999500 + 7 -11.37087362 2.00008383 + 8 -11.37081918 5.99008889 + 9 -11.36545340 1.99999996 + 10 -11.36060455 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094814 -11.42470861 -11.38212237 -11.37940421 -11.37090110 -11.37087022 -11.37081637 -11.36536805 -11.36060158 + E(PT2): -11.53111600 -11.45094937 -11.42502732 -11.38212479 -11.37940857 -11.37090399 -11.37087353 -11.37081897 -11.36551667 -11.36060431 + E(BST): -11.53111607 -11.45094948 -11.42495309 -11.38212505 -11.37940806 -11.37090419 -11.37087362 -11.37081918 -11.36545340 -11.36060455 + + + + + =================================================================== + BST Iteration: 71 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226966 seconds (243.17 k allocations: 127.570 MiB) + Compute : 0.010915 seconds (43.68 k allocations: 12.550 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42495109 1.99999957 + 4 -11.38212238 2.00000011 + 5 -11.37940500 0.00002808 + 6 -11.37090121 0.01000183 + 7 -11.37087041 2.00008512 + 8 -11.37081643 5.99008298 + 9 -11.36545067 2.00000014 + 10 -11.36060162 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.792375 seconds (662.99 k allocations: 1.332 GiB, 26.18% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.808287 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.808287 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.643504 seconds 6.62e-01 Gb + Compute : 0.004594 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00032155 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000437 + State 6: E(PT2) corr: -0.00000289 + State 7: E(PT2) corr: -0.00000331 + State 8: E(PT2) corr: -0.00000260 + State 9: E(PT2) corr: -0.00015613 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094814 -11.45094938 + 3 -11.42495109 -11.42527263 + 4 -11.38212238 -11.38212480 + 5 -11.37940500 -11.37940937 + 6 -11.37090121 -11.37090409 + 7 -11.37087041 -11.37087372 + 8 -11.37081643 -11.37081903 + 9 -11.36545067 -11.36560680 + 10 -11.36060162 -11.36060435 + ......................................................................................| + Total time spent building PT1: 0.925635 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017193 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.658840 seconds (103.70 k allocations: 958.738 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094949* -11.42519643 -11.38212506* -11.37940885 -11.37090429* -11.37087381 -11.37081924* -11.36553583 -11.36060459 R: 8.1e-07* 1.1e-06* 6.0e-04 8.1e-06* 1.7e-05 1.6e-06* 1.7e-05 1.3e-06* 6.9e-04 1.8e-05 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42519880 -11.38212506* -11.37940886 -11.37090429* -11.37087382* -11.37081924* -11.36554060 -11.36060459* R: 1.6e-07* 4.2e-07* 7.8e-05 1.4e-06* 1.2e-05 1.0e-06* 2.8e-06* 5.2e-07* 1.1e-04 3.7e-06* LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42519883 -11.38212506* -11.37940886 -11.37090429* -11.37087382* -11.37081924* -11.36554067 -11.36060459* R: 3.6e-08* 1.9e-07* 4.9e-05 8.6e-07* 1.1e-05 8.6e-07* 1.8e-06* 2.9e-07* 7.5e-05 2.8e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42519884 -11.38212506* -11.37940886* -11.37090429* -11.37087382* -11.37081924* -11.36554070 -11.36060459* R: 1.0e-08* 8.3e-08* 2.4e-05 5.5e-07* 3.6e-06* 4.5e-07* 1.3e-06* 1.7e-07* 5.7e-05 2.7e-06* LinDep: 2.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42519884* -11.38212506* -11.37940886* -11.37090429* -11.37087382* -11.37081924* -11.36554071 -11.36060459* R: 3.2e-09* 3.6e-08* 7.5e-06* 2.3e-07* 1.6e-06* 2.5e-07* 6.2e-07* 9.0e-08* 2.7e-05 1.4e-06* LinDep: 6.7e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094949* -11.42519884* -11.38212506* -11.37940886* -11.37090429* -11.37087382* -11.37081924* -11.36554072 -11.36060459* R: 1.1e-09* 1.3e-08* 3.3e-06* 1.1e-07* 9.9e-07* 1.6e-07* 3.3e-07* 5.0e-08* 1.4e-05 8.4e-07* LinDep: 4.2e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094949* -11.42519884* -11.38212506* -11.37940886* -11.37090429* -11.37087382* -11.37081924* -11.36554072* -11.36060459* R: 4.2e-10* 4.3e-09* 1.0e-06* 3.8e-08* 7.8e-07* 1.0e-07* 1.4e-07* 2.9e-08* 8.0e-06* 3.9e-07* LinDep: 4.2e-15* + Diagonalization time: 2.619372 seconds + Compute : 0.126697 seconds (49.46 k allocations: 152.864 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42519884 1.99999935 + 4 -11.38212506 2.00000003 + 5 -11.37940886 0.00002394 + 6 -11.37090429 0.00960594 + 7 -11.37087382 2.00008205 + 8 -11.37081924 5.99047608 + 9 -11.36554072 1.99999996 + 10 -11.36060459 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094814 -11.42495109 -11.38212238 -11.37940500 -11.37090121 -11.37087041 -11.37081643 -11.36545067 -11.36060162 + E(PT2): -11.53111600 -11.45094938 -11.42527263 -11.38212480 -11.37940937 -11.37090409 -11.37087372 -11.37081903 -11.36560680 -11.36060435 + E(BST): -11.53111607 -11.45094949 -11.42519884 -11.38212506 -11.37940886 -11.37090429 -11.37087382 -11.37081924 -11.36554072 -11.36060459 + + + + + =================================================================== + BST Iteration: 72 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225721 seconds (238.43 k allocations: 70.243 MiB) + Compute : 0.010605 seconds (43.41 k allocations: 12.540 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42519684 1.99999958 + 4 -11.38212239 2.00000011 + 5 -11.37940580 0.00002712 + 6 -11.37090131 0.00961276 + 7 -11.37087061 2.00008334 + 8 -11.37081650 5.99047019 + 9 -11.36553799 2.00000015 + 10 -11.36060166 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.237356 seconds (663.01 k allocations: 1.332 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.256696 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.256696 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 1.095560 seconds 6.62e-01 Gb + Compute : 0.004562 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00031596 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000438 + State 6: E(PT2) corr: -0.00000288 + State 7: E(PT2) corr: -0.00000329 + State 8: E(PT2) corr: -0.00000259 + State 9: E(PT2) corr: -0.00014654 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094814 -11.45094938 + 3 -11.42519684 -11.42551280 + 4 -11.38212239 -11.38212480 + 5 -11.37940580 -11.37941017 + 6 -11.37090131 -11.37090419 + 7 -11.37087061 -11.37087391 + 8 -11.37081650 -11.37081909 + 9 -11.36553799 -11.36568453 + 10 -11.36060166 -11.36060438 + ......................................................................................| + Total time spent building PT1: 1.351893 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6106 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018048 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6106 + Cache Hamiltonian: 0.659303 seconds (107.50 k allocations: 1013.095 MiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45094949 -11.42543563 -11.38212506 -11.37940965 -11.37090439 -11.37087400 -11.37081930* -11.36561731 -11.36060463 R: 1.1e-05 1.1e-05 6.4e-04 1.9e-05 2.0e-05 1.2e-05 2.0e-05 8.5e-06* 6.7e-04 2.7e-05 LinDep: 1.8e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42543824 -11.38212506* -11.37940965 -11.37090439* -11.37087400* -11.37081930* -11.36562200 -11.36060463* R: 8.8e-07* 2.7e-06* 7.4e-05 3.0e-06* 1.7e-05 2.4e-06* 3.0e-06* 2.0e-06* 9.7e-05 4.7e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42543827 -11.38212506* -11.37940966 -11.37090439* -11.37087400* -11.37081930* -11.36562205 -11.36060463* R: 1.7e-07* 6.3e-07* 4.3e-05 8.5e-07* 1.1e-05 9.0e-07* 1.5e-06* 8.2e-07* 5.9e-05 2.7e-06* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42543827 -11.38212506* -11.37940966* -11.37090439* -11.37087400* -11.37081930* -11.36562206 -11.36060463* R: 3.7e-08* 2.1e-07* 2.1e-05 4.6e-07* 5.9e-06* 5.8e-07* 1.1e-06* 2.8e-07* 5.0e-05 2.3e-06* LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42543827* -11.38212506* -11.37940966* -11.37090439* -11.37087400* -11.37081930* -11.36562208 -11.36060463* R: 9.9e-09* 8.4e-08* 1.0e-05* 2.7e-07* 3.0e-06* 3.3e-07* 8.5e-07* 1.6e-07* 4.0e-05 2.1e-06* LinDep: 1.2e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094949* -11.42543827* -11.38212506* -11.37940966* -11.37090439* -11.37087400* -11.37081930* -11.36562209 -11.36060463* R: 3.0e-09* 4.0e-08* 3.7e-06* 1.2e-07* 1.3e-06* 2.0e-07* 4.2e-07* 8.7e-08* 1.9e-05 1.1e-06* LinDep: 5.0e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094949* -11.42543827* -11.38212506* -11.37940966* -11.37090439* -11.37087400* -11.37081930* -11.36562209* -11.36060463* R: 1.1e-09* 1.8e-08* 1.2e-06* 4.8e-08* 8.1e-07* 1.6e-07* 1.7e-07* 5.5e-08* 7.8e-06* 4.8e-07* LinDep: 6.3e-15* + Diagonalization time: 2.519052 seconds + Compute : 0.132227 seconds (49.33 k allocations: 153.667 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42543827 1.99999935 + 4 -11.38212506 2.00000003 + 5 -11.37940966 0.00002516 + 6 -11.37090439 0.00914452 + 7 -11.37087400 2.00008010 + 8 -11.37081930 5.99093591 + 9 -11.36562209 1.99999996 + 10 -11.36060463 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094814 -11.42519684 -11.38212239 -11.37940580 -11.37090131 -11.37087061 -11.37081650 -11.36553799 -11.36060166 + E(PT2): -11.53111600 -11.45094938 -11.42551280 -11.38212480 -11.37941017 -11.37090419 -11.37087391 -11.37081909 -11.36568453 -11.36060438 + E(BST): -11.53111607 -11.45094949 -11.42543827 -11.38212506 -11.37940966 -11.37090439 -11.37087400 -11.37081930 -11.36562209 -11.36060463 + + + + + =================================================================== + BST Iteration: 73 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6106 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.224850 seconds (244.96 k allocations: 127.634 MiB) + Compute : 0.010515 seconds (43.89 k allocations: 12.560 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42543628 1.99999958 + 4 -11.38212239 2.00000011 + 5 -11.37940660 0.00002833 + 6 -11.37090141 0.00915133 + 7 -11.37087080 2.00008140 + 8 -11.37081656 5.99093002 + 9 -11.36561937 2.00000014 + 10 -11.36060170 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.406825 seconds (662.90 k allocations: 1.332 GiB, 11.43% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.423368 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.423368 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.624140 seconds 6.62e-01 Gb + Compute : 0.004345 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00031591 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000438 + State 6: E(PT2) corr: -0.00000288 + State 7: E(PT2) corr: -0.00000329 + State 8: E(PT2) corr: -0.00000259 + State 9: E(PT2) corr: -0.00014663 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094814 -11.45094938 + 3 -11.42543628 -11.42575219 + 4 -11.38212239 -11.38212481 + 5 -11.37940660 -11.37941098 + 6 -11.37090141 -11.37090429 + 7 -11.37087080 -11.37087409 + 8 -11.37081656 -11.37081914 + 9 -11.36561937 -11.36576600 + 10 -11.36060170 -11.36060442 + ......................................................................................| + Total time spent building PT1: 0.878395 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017318 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 1.531973 seconds (108.08 k allocations: 1007.458 MiB, 60.38% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094949* -11.42567581 -11.38212507* -11.37941045 -11.37090449* -11.37087419* -11.37081936* -11.36570103 -11.36060466* R: 8.2e-07* 1.0e-06* 2.0e-04 1.6e-06* 1.6e-05 1.6e-06* 2.2e-06* 1.4e-06* 9.9e-05 2.6e-06* LinDep: 3.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42567614 -11.38212507* -11.37941046 -11.37090449* -11.37087419* -11.37081936* -11.36570116 -11.36060466* R: 1.6e-07* 3.9e-07* 5.5e-05 9.1e-07* 1.3e-05 1.1e-06* 1.9e-06* 5.3e-07* 7.4e-05 3.0e-06* LinDep: 3.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42567615 -11.38212507* -11.37941046* -11.37090449* -11.37087419* -11.37081936* -11.36570118 -11.36060466* R: 3.6e-08* 1.6e-07* 2.4e-05 4.9e-07* 4.8e-06* 5.9e-07* 1.3e-06* 3.0e-07* 5.2e-05 2.3e-06* LinDep: 3.3e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42567615 -11.38212507* -11.37941046* -11.37090449* -11.37087419* -11.37081936* -11.36570119 -11.36060466* R: 1.0e-08* 6.9e-08* 1.0e-05 2.5e-07* 3.0e-06* 4.3e-07* 6.6e-07* 1.8e-07* 2.4e-05 1.3e-06* LinDep: 8.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42567615* -11.38212507* -11.37941046* -11.37090449* -11.37087419* -11.37081936* -11.36570120* -11.36060466* R: 3.0e-09* 3.2e-08* 4.0e-06* 1.1e-07* 1.8e-06* 2.6e-07* 2.9e-07* 9.4e-08* 9.5e-06* 6.5e-07* LinDep: 6.0e-15* + Diagonalization time: 2.311241 seconds + Compute : 0.146843 seconds (50.04 k allocations: 152.878 MiB, 37.42% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42567615 1.99999935 + 4 -11.38212507 2.00000003 + 5 -11.37941046 0.00002511 + 6 -11.37090449 0.00874806 + 7 -11.37087419 2.00007853 + 8 -11.37081936 5.99133044 + 9 -11.36570120 1.99999996 + 10 -11.36060466 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094814 -11.42543628 -11.38212239 -11.37940660 -11.37090141 -11.37087080 -11.37081656 -11.36561937 -11.36060170 + E(PT2): -11.53111600 -11.45094938 -11.42575219 -11.38212481 -11.37941098 -11.37090429 -11.37087409 -11.37081914 -11.36576600 -11.36060442 + E(BST): -11.53111607 -11.45094949 -11.42567615 -11.38212507 -11.37941046 -11.37090449 -11.37087419 -11.37081936 -11.36570120 -11.36060466 + + + + + =================================================================== + BST Iteration: 74 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.390745 seconds (243.69 k allocations: 127.586 MiB, 41.92% gc time) + Compute : 0.010260 seconds (43.60 k allocations: 11.978 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094814 2.00000016 + 3 -11.42567415 1.99999958 + 4 -11.38212240 2.00000011 + 5 -11.37940740 0.00002828 + 6 -11.37090152 0.00875487 + 7 -11.37087098 2.00007983 + 8 -11.37081662 5.99132457 + 9 -11.36569848 2.00000015 + 10 -11.36060173 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.251119 seconds (662.96 k allocations: 1.332 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.277180 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.277180 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.712955 seconds 6.62e-01 Gb + Compute : 0.004287 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00031461 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000439 + State 6: E(PT2) corr: -0.00000287 + State 7: E(PT2) corr: -0.00000328 + State 8: E(PT2) corr: -0.00000258 + State 9: E(PT2) corr: -0.00014545 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094814 -11.45094938 + 3 -11.42567415 -11.42598876 + 4 -11.38212240 -11.38212482 + 5 -11.37940740 -11.37941179 + 6 -11.37090152 -11.37090439 + 7 -11.37087098 -11.37087427 + 8 -11.37081662 -11.37081920 + 9 -11.36569848 -11.36584393 + 10 -11.36060173 -11.36060445 + ......................................................................................| + Total time spent building PT1: 0.996303 seconds + FOIS compressed from: 13265 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019022 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.837618 seconds (108.06 k allocations: 1007.420 MiB, 18.61% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094949* -11.42591239 -11.38212508* -11.37941126 -11.37090459* -11.37087437* -11.37081941* -11.36577948 -11.36060470* R: 2.8e-07* 3.3e-07* 1.7e-04 7.0e-07* 1.6e-05 1.1e-06* 1.7e-06* 6.1e-07* 8.0e-05 1.9e-06* LinDep: 1.8e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42591261 -11.38212508* -11.37941127 -11.37090459* -11.37087437* -11.37081941* -11.36577958 -11.36060470* R: 4.1e-08* 7.5e-08* 6.0e-05 7.6e-07* 1.6e-05 1.1e-06* 1.8e-06* 3.5e-07* 7.4e-05 3.0e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42591262 -11.38212508* -11.37941127* -11.37090459* -11.37087437* -11.37081941* -11.36577960 -11.36060470* R: 9.4e-09* 3.0e-08* 2.7e-05 4.1e-07* 5.7e-06* 6.2e-07* 8.9e-07* 1.8e-07* 3.2e-05 1.9e-06* LinDep: 1.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42591262* -11.38212508* -11.37941127* -11.37090459* -11.37087437* -11.37081941* -11.36577960 -11.36060470* R: 3.2e-09* 1.2e-08* 9.4e-06* 2.3e-07* 2.5e-06* 3.8e-07* 5.5e-07* 1.2e-07* 2.0e-05 1.3e-06* LinDep: 2.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42591262* -11.38212508* -11.37941127* -11.37090459* -11.37087437* -11.37081941* -11.36577960 -11.36060470* R: 1.1e-09* 5.2e-09* 2.8e-06* 7.8e-08* 1.6e-06* 2.0e-07* 2.6e-07* 7.2e-08* 1.1e-05 6.2e-07* LinDep: 3.4e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094949* -11.42591262* -11.38212508* -11.37941127* -11.37090459* -11.37087437* -11.37081941* -11.36577960* -11.36060470* R: 3.3e-10* 2.5e-09* 1.4e-06* 4.2e-08* 9.3e-07* 1.1e-07* 1.3e-07* 3.9e-08* 6.4e-06* 4.2e-07* LinDep: 2.2e-16* + Diagonalization time: 2.190052 seconds + Compute : 0.127513 seconds (49.79 k allocations: 152.869 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42591262 1.99999935 + 4 -11.38212508 2.00000003 + 5 -11.37941127 0.00002523 + 6 -11.37090459 0.00838552 + 7 -11.37087437 2.00007683 + 8 -11.37081941 5.99169130 + 9 -11.36577960 1.99999996 + 10 -11.36060470 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094814 -11.42567415 -11.38212240 -11.37940740 -11.37090152 -11.37087098 -11.37081662 -11.36569848 -11.36060173 + E(PT2): -11.53111600 -11.45094938 -11.42598876 -11.38212482 -11.37941179 -11.37090439 -11.37087427 -11.37081920 -11.36584393 -11.36060445 + E(BST): -11.53111607 -11.45094949 -11.42591262 -11.38212508 -11.37941127 -11.37090459 -11.37087437 -11.37081941 -11.36577960 -11.36060470 + + + + + =================================================================== + BST Iteration: 75 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.254301 seconds (306.32 k allocations: 129.861 MiB) + Compute : 0.010813 seconds (43.46 k allocations: 12.540 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094815 2.00000016 + 3 -11.42591063 1.99999958 + 4 -11.38212241 2.00000011 + 5 -11.37940821 0.00002839 + 6 -11.37090161 0.00839232 + 7 -11.37087117 2.00007813 + 8 -11.37081668 5.99168545 + 9 -11.36577689 2.00000015 + 10 -11.36060176 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.677388 seconds (662.57 k allocations: 1.332 GiB, 23.87% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13279 + Iter: 2 13279 → 13279 + Compute Compressed FOIS: 1.694161 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.694161 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13279 + Compute : 0.618292 seconds 5.26e-01 Gb + Compute : 0.004468 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00031323 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000440 + State 6: E(PT2) corr: -0.00000287 + State 7: E(PT2) corr: -0.00000328 + State 8: E(PT2) corr: -0.00000257 + State 9: E(PT2) corr: -0.00014446 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094938 + 3 -11.42591063 -11.42622387 + 4 -11.38212241 -11.38212482 + 5 -11.37940821 -11.37941261 + 6 -11.37090161 -11.37090448 + 7 -11.37087117 -11.37087445 + 8 -11.37081668 -11.37081925 + 9 -11.36577689 -11.36592135 + 10 -11.36060176 -11.36060448 + ......................................................................................| + Total time spent building PT1: 0.864963 seconds + FOIS compressed from: 13279 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.020168 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.632382 seconds (96.94 k allocations: 805.824 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094949* -11.42614744 -11.38212508* -11.37941207 -11.37090468* -11.37087455* -11.37081947* -11.36585730 -11.36060473* R: 2.6e-07* 3.1e-07* 1.4e-04 6.9e-07* 1.6e-05 1.3e-06* 2.1e-06* 8.3e-07* 9.1e-05 1.9e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42614761 -11.38212508* -11.37941208* -11.37090468* -11.37087455* -11.37081947* -11.36585741 -11.36060473* R: 3.9e-08* 8.4e-08* 5.2e-05 7.3e-07* 9.4e-06* 9.2e-07* 1.8e-06* 4.9e-07* 7.0e-05 2.8e-06* LinDep: 2.2e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42614762 -11.38212508* -11.37941208* -11.37090468* -11.37087455* -11.37081947* -11.36585743 -11.36060473* R: 9.3e-09* 3.3e-08* 2.1e-05 4.2e-07* 4.9e-06* 6.2e-07* 1.1e-06* 3.1e-07* 4.1e-05 2.1e-06* LinDep: 4.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42614762* -11.38212508* -11.37941208* -11.37090468* -11.37087455* -11.37081947* -11.36585744 -11.36060473* R: 3.1e-09* 1.2e-08* 7.4e-06* 2.0e-07* 2.3e-06* 3.2e-07* 5.8e-07* 1.5e-07* 2.0e-05 1.2e-06* LinDep: 4.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42614762* -11.38212508* -11.37941208* -11.37090468* -11.37087455* -11.37081947* -11.36585744* -11.36060473* R: 1.0e-09* 5.1e-09* 2.4e-06* 7.5e-08* 1.4e-06* 1.4e-07* 2.5e-07* 6.8e-08* 9.8e-06* 5.4e-07* LinDep: 3.4e-15* + Diagonalization time: 1.906082 seconds + Compute : 0.121532 seconds (49.26 k allocations: 152.849 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42614762 1.99999935 + 4 -11.38212508 2.00000003 + 5 -11.37941208 0.00002538 + 6 -11.37090468 0.00798738 + 7 -11.37087455 2.00007512 + 8 -11.37081947 5.99208780 + 9 -11.36585744 1.99999996 + 10 -11.36060473 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42591063 -11.38212241 -11.37940821 -11.37090161 -11.37087117 -11.37081668 -11.36577689 -11.36060176 + E(PT2): -11.53111600 -11.45094938 -11.42622387 -11.38212482 -11.37941261 -11.37090448 -11.37087445 -11.37081925 -11.36592135 -11.36060448 + E(BST): -11.53111607 -11.45094949 -11.42614762 -11.38212508 -11.37941208 -11.37090468 -11.37087455 -11.37081947 -11.36585744 -11.36060473 + + + + + =================================================================== + BST Iteration: 76 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.227954 seconds (242.44 k allocations: 127.530 MiB) + Compute : 0.010601 seconds (43.48 k allocations: 12.541 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094815 2.00000016 + 3 -11.42614563 1.99999959 + 4 -11.38212241 2.00000011 + 5 -11.37940902 0.00002853 + 6 -11.37090171 0.00799418 + 7 -11.37087135 2.00007643 + 8 -11.37081673 5.99208195 + 9 -11.36585473 2.00000015 + 10 -11.36060180 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.232931 seconds (662.70 k allocations: 1.332 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13279 + Iter: 2 13279 → 13279 + Compute Compressed FOIS: 1.254252 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.254252 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13279 + Compute : 0.635066 seconds 6.26e-01 Gb + Compute : 0.004282 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00031169 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000441 + State 6: E(PT2) corr: -0.00000286 + State 7: E(PT2) corr: -0.00000327 + State 8: E(PT2) corr: -0.00000257 + State 9: E(PT2) corr: -0.00014342 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094938 + 3 -11.42614563 -11.42645732 + 4 -11.38212241 -11.38212483 + 5 -11.37940902 -11.37941343 + 6 -11.37090171 -11.37090457 + 7 -11.37087135 -11.37087462 + 8 -11.37081673 -11.37081930 + 9 -11.36585473 -11.36599816 + 10 -11.36060180 -11.36060451 + ......................................................................................| + Total time spent building PT1: 1.099896 seconds + FOIS compressed from: 13279 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.029793 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.880354 seconds (106.86 k allocations: 1007.365 MiB, 24.33% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094949* -11.42638075 -11.38212509* -11.37941289 -11.37090477* -11.37087473* -11.37081952* -11.36593456 -11.36060476* R: 2.9e-07* 3.5e-07* 1.7e-04 6.7e-07* 1.6e-05 1.1e-06* 1.7e-06* 6.3e-07* 7.8e-05 1.7e-06* LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42638098 -11.38212509* -11.37941289 -11.37090477* -11.37087473* -11.37081952* -11.36593465 -11.36060476* R: 4.2e-08* 7.4e-08* 6.0e-05 7.9e-07* 1.3e-05 9.3e-07* 2.0e-06* 3.1e-07* 7.9e-05 3.1e-06* LinDep: 5.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42638099 -11.38212509* -11.37941290* -11.37090477* -11.37087473* -11.37081952* -11.36593467 -11.36060476* R: 9.3e-09* 2.6e-08* 2.4e-05 3.6e-07* 5.3e-06* 5.4e-07* 8.3e-07* 1.6e-07* 3.1e-05 1.8e-06* LinDep: 2.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42638099* -11.38212509* -11.37941290* -11.37090477* -11.37087473* -11.37081952* -11.36593467 -11.36060476* R: 3.2e-09* 1.1e-08* 7.9e-06* 1.8e-07* 2.3e-06* 3.3e-07* 4.5e-07* 1.1e-07* 1.5e-05 1.0e-06* LinDep: 2.2e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42638099* -11.38212509* -11.37941290* -11.37090477* -11.37087473* -11.37081952* -11.36593467* -11.36060476* R: 1.1e-09* 4.9e-09* 2.1e-06* 5.8e-08* 1.4e-06* 1.4e-07* 2.0e-07* 6.3e-08* 8.6e-06* 4.5e-07* LinDep: 7.8e-15* + Diagonalization time: 1.759676 seconds + Compute : 0.124714 seconds (49.49 k allocations: 152.857 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42638099 1.99999936 + 4 -11.38212509 2.00000003 + 5 -11.37941290 0.00002549 + 6 -11.37090477 0.00765815 + 7 -11.37087473 2.00007352 + 8 -11.37081952 5.99241540 + 9 -11.36593467 1.99999996 + 10 -11.36060476 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42614563 -11.38212241 -11.37940902 -11.37090171 -11.37087135 -11.37081673 -11.36585473 -11.36060180 + E(PT2): -11.53111600 -11.45094938 -11.42645732 -11.38212483 -11.37941343 -11.37090457 -11.37087462 -11.37081930 -11.36599816 -11.36060451 + E(BST): -11.53111607 -11.45094949 -11.42638099 -11.38212509 -11.37941290 -11.37090477 -11.37087473 -11.37081952 -11.36593467 -11.36060476 + + + + + =================================================================== + BST Iteration: 77 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225521 seconds (242.93 k allocations: 127.545 MiB) + Compute : 0.010531 seconds (43.60 k allocations: 12.544 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094815 2.00000016 + 3 -11.42637901 1.99999959 + 4 -11.38212242 2.00000011 + 5 -11.37940984 0.00002865 + 6 -11.37090181 0.00766493 + 7 -11.37087152 2.00007483 + 8 -11.37081679 5.99240957 + 9 -11.36593197 2.00000015 + 10 -11.36060183 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.385574 seconds (662.87 k allocations: 1.332 GiB, 11.45% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13279 + Iter: 2 13279 → 13279 + Compute Compressed FOIS: 1.403048 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.403048 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13279 + Compute : 0.626164 seconds 6.63e-01 Gb + Compute : 0.004365 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00031030 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000442 + State 6: E(PT2) corr: -0.00000285 + State 7: E(PT2) corr: -0.00000327 + State 8: E(PT2) corr: -0.00000256 + State 9: E(PT2) corr: -0.00014242 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094938 + 3 -11.42637901 -11.42668931 + 4 -11.38212242 -11.38212484 + 5 -11.37940984 -11.37941425 + 6 -11.37090181 -11.37090466 + 7 -11.37087152 -11.37087479 + 8 -11.37081679 -11.37081935 + 9 -11.36593197 -11.36607438 + 10 -11.36060183 -11.36060454 + ......................................................................................| + Total time spent building PT1: 0.871473 seconds + FOIS compressed from: 13279 → 13139 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017616 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.661936 seconds (107.47 k allocations: 1007.431 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094949* -11.42661268 -11.38212510* -11.37941371 -11.37090487* -11.37087490* -11.37081957* -11.36601120 -11.36060479* R: 2.6e-07* 3.1e-07* 1.5e-04 6.4e-07* 1.6e-05 1.0e-06* 1.7e-06* 5.5e-07* 7.8e-05 1.7e-06* LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42661287 -11.38212510* -11.37941371 -11.37090487* -11.37087490* -11.37081957* -11.36601129 -11.36060479* R: 3.8e-08* 6.9e-08* 5.4e-05 7.5e-07* 1.4e-05 9.8e-07* 1.9e-06* 2.9e-07* 7.3e-05 3.0e-06* LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42661288 -11.38212510* -11.37941372* -11.37090487* -11.37087490* -11.37081957* -11.36601131 -11.36060479* R: 8.7e-09* 2.4e-08* 2.0e-05 3.6e-07* 4.9e-06* 5.4e-07* 9.0e-07* 1.7e-07* 3.3e-05 1.8e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42661288* -11.38212510* -11.37941372* -11.37090487* -11.37087490* -11.37081957* -11.36601131 -11.36060479* R: 3.0e-09* 1.0e-08* 6.7e-06* 1.6e-07* 2.5e-06* 3.3e-07* 4.2e-07* 1.1e-07* 1.5e-05 9.7e-07* LinDep: 2.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42661288* -11.38212510* -11.37941372* -11.37090487* -11.37087490* -11.37081957* -11.36601131 -11.36060479* R: 1.1e-09* 4.6e-09* 2.3e-06* 7.2e-08* 1.5e-06* 1.4e-07* 2.4e-07* 5.7e-08* 1.1e-05 5.9e-07* LinDep: 6.7e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094949* -11.42661288* -11.38212510* -11.37941372* -11.37090487* -11.37087490* -11.37081957* -11.36601131* -11.36060479* R: 3.0e-10* 2.2e-09* 8.4e-07* 3.6e-08* 9.1e-07* 9.4e-08* 1.4e-07* 3.3e-08* 6.9e-06* 4.4e-07* LinDep: 4.2e-15* + Diagonalization time: 2.285164 seconds + Compute : 0.123148 seconds (49.78 k allocations: 152.866 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42661288 1.99999936 + 4 -11.38212510 2.00000003 + 5 -11.37941372 0.00002566 + 6 -11.37090487 0.00731997 + 7 -11.37087490 2.00007193 + 8 -11.37081957 5.99275200 + 9 -11.36601131 1.99999996 + 10 -11.36060479 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42637901 -11.38212242 -11.37940984 -11.37090181 -11.37087152 -11.37081679 -11.36593197 -11.36060183 + E(PT2): -11.53111600 -11.45094938 -11.42668931 -11.38212484 -11.37941425 -11.37090466 -11.37087479 -11.37081935 -11.36607438 -11.36060454 + E(BST): -11.53111607 -11.45094949 -11.42661288 -11.38212510 -11.37941372 -11.37090487 -11.37087490 -11.37081957 -11.36601131 -11.36060479 + + + + + =================================================================== + BST Iteration: 78 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228187 seconds (243.97 k allocations: 127.588 MiB) + Compute : 0.010508 seconds (43.61 k allocations: 12.546 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094815 2.00000016 + 3 -11.42661090 1.99999959 + 4 -11.38212243 2.00000011 + 5 -11.37941066 0.00002881 + 6 -11.37090190 0.00732674 + 7 -11.37087170 2.00007323 + 8 -11.37081684 5.99274618 + 9 -11.36600861 2.00000015 + 10 -11.36060186 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.339049 seconds (662.77 k allocations: 1.332 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.372493 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.372493 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 1.205864 seconds 6.56e-01 Gb + Compute : 0.004457 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000123 + State 3: E(PT2) corr: -0.00030887 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000442 + State 6: E(PT2) corr: -0.00000285 + State 7: E(PT2) corr: -0.00000326 + State 8: E(PT2) corr: -0.00000256 + State 9: E(PT2) corr: -0.00014145 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094938 + 3 -11.42661090 -11.42691977 + 4 -11.38212243 -11.38212484 + 5 -11.37941066 -11.37941508 + 6 -11.37090190 -11.37090475 + 7 -11.37087170 -11.37087496 + 8 -11.37081684 -11.37081940 + 9 -11.36600861 -11.36615006 + 10 -11.36060186 -11.36060457 + ......................................................................................| + Total time spent building PT1: 1.471409 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.022310 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.669951 seconds (106.88 k allocations: 1007.383 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094949* -11.42684306 -11.38212510* -11.37941453 -11.37090496* -11.37087507* -11.37081962* -11.36608727 -11.36060482* R: 4.0e-07* 6.2e-07* 1.5e-04 9.9e-07* 1.6e-05 1.3e-06* 2.0e-06* 1.0e-06* 8.5e-05 2.0e-06* LinDep: 2.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42684324 -11.38212510* -11.37941454* -11.37090496* -11.37087507* -11.37081962* -11.36608737 -11.36060482* R: 9.8e-08* 1.9e-07* 5.1e-05 7.4e-07* 9.2e-06* 7.5e-07* 1.8e-06* 4.2e-07* 7.1e-05 2.9e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42684325 -11.38212510* -11.37941454* -11.37090496* -11.37087507* -11.37081962* -11.36608739 -11.36060482* R: 2.8e-08* 6.4e-08* 2.1e-05 3.8e-07* 5.0e-06* 5.3e-07* 9.6e-07* 2.1e-07* 3.5e-05 1.7e-06* LinDep: 1.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42684325* -11.38212510* -11.37941454* -11.37090496* -11.37087507* -11.37081962* -11.36608739 -11.36060482* R: 9.1e-09* 2.6e-08* 8.9e-06* 2.3e-07* 2.7e-06* 3.3e-07* 5.7e-07* 1.1e-07* 2.0e-05 1.2e-06* LinDep: 3.3e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42684325* -11.38212510* -11.37941454* -11.37090496* -11.37087507* -11.37081962* -11.36608740 -11.36060482* R: 3.0e-09* 1.0e-08* 3.5e-06* 1.1e-07* 1.9e-06* 2.2e-07* 3.2e-07* 7.2e-08* 1.1e-05 7.0e-07* LinDep: 6.7e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094949* -11.42684325* -11.38212510* -11.37941454* -11.37090496* -11.37087507* -11.37081962* -11.36608740* -11.36060482* R: 1.0e-09* 4.5e-09* 1.6e-06* 5.3e-08* 9.3e-07* 1.2e-07* 1.5e-07* 4.4e-08* 5.8e-06* 3.4e-07* LinDep: 2.9e-15* + Diagonalization time: 2.135164 seconds + Compute : 0.283848 seconds (49.83 k allocations: 152.868 MiB, 61.96% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42684325 1.99999936 + 4 -11.38212510 2.00000003 + 5 -11.37941454 0.00002581 + 6 -11.37090496 0.00698505 + 7 -11.37087507 2.00007042 + 8 -11.37081962 5.99308539 + 9 -11.36608740 1.99999996 + 10 -11.36060482 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42661090 -11.38212243 -11.37941066 -11.37090190 -11.37087170 -11.37081684 -11.36600861 -11.36060186 + E(PT2): -11.53111600 -11.45094938 -11.42691977 -11.38212484 -11.37941508 -11.37090475 -11.37087496 -11.37081940 -11.36615006 -11.36060457 + E(BST): -11.53111607 -11.45094949 -11.42684325 -11.38212510 -11.37941454 -11.37090496 -11.37087507 -11.37081962 -11.36608740 -11.36060482 + + + + + =================================================================== + BST Iteration: 79 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.224620 seconds (243.14 k allocations: 127.556 MiB) + Compute : 0.010442 seconds (43.55 k allocations: 12.545 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094815 2.00000016 + 3 -11.42684127 1.99999959 + 4 -11.38212243 2.00000011 + 5 -11.37941148 0.00002896 + 6 -11.37090199 0.00699182 + 7 -11.37087187 2.00007172 + 8 -11.37081690 5.99307958 + 9 -11.36608470 2.00000015 + 10 -11.36060188 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.243495 seconds (662.93 k allocations: 1.332 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.268639 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.268639 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.624605 seconds 6.56e-01 Gb + Compute : 0.004275 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00030743 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000443 + State 6: E(PT2) corr: -0.00000284 + State 7: E(PT2) corr: -0.00000326 + State 8: E(PT2) corr: -0.00000255 + State 9: E(PT2) corr: -0.00014045 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094938 + 3 -11.42684127 -11.42714870 + 4 -11.38212243 -11.38212485 + 5 -11.37941148 -11.37941591 + 6 -11.37090199 -11.37090484 + 7 -11.37087187 -11.37087513 + 8 -11.37081690 -11.37081945 + 9 -11.36608470 -11.36622515 + 10 -11.36060188 -11.36060459 + ......................................................................................| + Total time spent building PT1: 0.875665 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017696 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 1.199658 seconds (107.16 k allocations: 1007.377 MiB, 48.22% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094949* -11.42707191 -11.38212511* -11.37941536 -11.37090504* -11.37087524* -11.37081967* -11.36616279 -11.36060485* R: 2.9e-07* 3.4e-07* 1.5e-04 6.4e-07* 1.6e-05 1.0e-06* 1.8e-06* 6.3e-07* 7.8e-05 1.6e-06* LinDep: 1.1e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42707210 -11.38212511* -11.37941537* -11.37090504* -11.37087524* -11.37081967* -11.36616288 -11.36060485* R: 4.2e-08* 7.4e-08* 5.2e-05 7.1e-07* 9.4e-06* 8.0e-07* 1.8e-06* 3.3e-07* 6.9e-05 2.8e-06* LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42707211 -11.38212511* -11.37941537* -11.37090504* -11.37087524* -11.37081967* -11.36616289 -11.36060485* R: 9.2e-09* 2.7e-08* 2.0e-05 3.4e-07* 4.8e-06* 4.9e-07* 8.2e-07* 1.6e-07* 2.9e-05 1.6e-06* LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42707211* -11.38212511* -11.37941537* -11.37090504* -11.37087524* -11.37081967* -11.36616290 -11.36060485* R: 3.0e-09* 1.1e-08* 6.3e-06* 1.7e-07* 2.6e-06* 3.1e-07* 4.7e-07* 1.1e-07* 1.6e-05 1.0e-06* LinDep: 8.9e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42707211* -11.38212511* -11.37941537* -11.37090504* -11.37087524* -11.37081967* -11.36616290* -11.36060485* R: 1.0e-09* 4.7e-09* 2.3e-06* 7.3e-08* 1.6e-06* 1.5e-07* 2.5e-07* 6.1e-08* 9.3e-06* 5.6e-07* LinDep: 7.8e-16* + Diagonalization time: 1.752760 seconds + Compute : 0.120120 seconds (49.64 k allocations: 152.861 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42707211 1.99999936 + 4 -11.38212511 2.00000002 + 5 -11.37941537 0.00002599 + 6 -11.37090504 0.00668538 + 7 -11.37087524 2.00006888 + 8 -11.37081967 5.99338362 + 9 -11.36616290 1.99999996 + 10 -11.36060485 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42684127 -11.38212243 -11.37941148 -11.37090199 -11.37087187 -11.37081690 -11.36608470 -11.36060188 + E(PT2): -11.53111600 -11.45094938 -11.42714870 -11.38212485 -11.37941591 -11.37090484 -11.37087513 -11.37081945 -11.36622515 -11.36060459 + E(BST): -11.53111607 -11.45094949 -11.42707211 -11.38212511 -11.37941537 -11.37090504 -11.37087524 -11.37081967 -11.36616290 -11.36060485 + + + + + =================================================================== + BST Iteration: 80 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229230 seconds (243.52 k allocations: 127.573 MiB) + Compute : 0.010893 seconds (43.62 k allocations: 12.547 MiB) + Root Energy S2 + 1 -11.53111512 0.00000082 + 2 -11.45094815 2.00000016 + 3 -11.42707013 1.99999960 + 4 -11.38212244 2.00000011 + 5 -11.37941231 0.00002913 + 6 -11.37090208 0.00669215 + 7 -11.37087204 2.00007019 + 8 -11.37081695 5.99337783 + 9 -11.36616021 2.00000015 + 10 -11.36060191 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.417006 seconds (662.46 k allocations: 1.332 GiB, 11.93% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.441825 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.441825 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.646428 seconds 6.56e-01 Gb + Compute : 0.004408 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00030595 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000444 + State 6: E(PT2) corr: -0.00000284 + State 7: E(PT2) corr: -0.00000326 + State 8: E(PT2) corr: -0.00000255 + State 9: E(PT2) corr: -0.00013948 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094938 + 3 -11.42707013 -11.42737608 + 4 -11.38212244 -11.38212485 + 5 -11.37941231 -11.37941675 + 6 -11.37090208 -11.37090492 + 7 -11.37087204 -11.37087530 + 8 -11.37081695 -11.37081950 + 9 -11.36616021 -11.36629968 + 10 -11.36060191 -11.36060462 + ......................................................................................| + Total time spent building PT1: 0.892885 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.021834 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.679259 seconds (107.61 k allocations: 1007.397 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094949* -11.42729921 -11.38212511* -11.37941620 -11.37090513* -11.37087541* -11.37081972* -11.36623773 -11.36060487* R: 2.7e-07* 3.3e-07* 1.6e-04 6.3e-07* 1.6e-05 4.0e-06* 5.2e-06* 3.0e-06* 7.8e-05 1.7e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094949* -11.42729941 -11.38212511* -11.37941620 -11.37090513* -11.37087541* -11.37081972* -11.36623782 -11.36060487* R: 4.2e-08* 7.9e-08* 5.5e-05 7.5e-07* 1.4e-05 1.6e-06* 2.6e-06* 1.0e-06* 7.4e-05 2.9e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094949* -11.42729942 -11.38212511* -11.37941620* -11.37090513* -11.37087541* -11.37081972* -11.36623784 -11.36060487* R: 1.0e-08* 3.0e-08* 2.2e-05 3.7e-07* 5.7e-06* 1.3e-06* 1.7e-06* 8.6e-07* 3.4e-05 1.8e-06* LinDep: 1.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094949* -11.42729942* -11.38212511* -11.37941620* -11.37090513* -11.37087541* -11.37081972* -11.36623784 -11.36060487* R: 3.4e-09* 1.2e-08* 7.7e-06* 2.0e-07* 2.6e-06* 5.5e-07* 7.6e-07* 3.5e-07* 1.9e-05 1.2e-06* LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094949* -11.42729943* -11.38212511* -11.37941620* -11.37090513* -11.37087541* -11.37081972* -11.36623785* -11.36060487* R: 1.1e-09* 4.7e-09* 2.0e-06* 7.2e-08* 1.6e-06* 2.9e-07* 3.5e-07* 1.8e-07* 8.6e-06* 5.2e-07* LinDep: 6.4e-15* + Diagonalization time: 2.164450 seconds + Compute : 0.307321 seconds (49.38 k allocations: 152.854 MiB, 74.96% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094949 2.00000001 + 3 -11.42729943 1.99999937 + 4 -11.38212511 2.00000002 + 5 -11.37941620 0.00002615 + 6 -11.37090513 0.00639522 + 7 -11.37087541 2.00006732 + 8 -11.37081972 5.99367244 + 9 -11.36623785 1.99999996 + 10 -11.36060487 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42707013 -11.38212244 -11.37941231 -11.37090208 -11.37087204 -11.37081695 -11.36616021 -11.36060191 + E(PT2): -11.53111600 -11.45094938 -11.42737608 -11.38212485 -11.37941675 -11.37090492 -11.37087530 -11.37081950 -11.36629968 -11.36060462 + E(BST): -11.53111607 -11.45094949 -11.42729943 -11.38212511 -11.37941620 -11.37090513 -11.37087541 -11.37081972 -11.36623785 -11.36060487 + + + + + =================================================================== + BST Iteration: 81 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.227059 seconds (243.69 k allocations: 127.580 MiB) + Compute : 0.010634 seconds (43.49 k allocations: 12.543 MiB) + Root Energy S2 + 1 -11.53111512 0.00000081 + 2 -11.45094815 2.00000016 + 3 -11.42729746 1.99999960 + 4 -11.38212245 2.00000010 + 5 -11.37941314 0.00002929 + 6 -11.37090217 0.00640199 + 7 -11.37087221 2.00006863 + 8 -11.37081700 5.99366665 + 9 -11.36623516 2.00000015 + 10 -11.36060194 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.234220 seconds (662.84 k allocations: 1.332 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.260298 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.260298 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.633275 seconds 6.56e-01 Gb + Compute : 0.004439 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00030454 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000445 + State 6: E(PT2) corr: -0.00000283 + State 7: E(PT2) corr: -0.00000325 + State 8: E(PT2) corr: -0.00000254 + State 9: E(PT2) corr: -0.00013849 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094939 + 3 -11.42729746 -11.42760199 + 4 -11.38212245 -11.38212486 + 5 -11.37941314 -11.37941759 + 6 -11.37090217 -11.37090500 + 7 -11.37087221 -11.37087546 + 8 -11.37081700 -11.37081954 + 9 -11.36623516 -11.36637365 + 10 -11.36060194 -11.36060465 + ......................................................................................| + Total time spent building PT1: 0.882051 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017098 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.828390 seconds (106.88 k allocations: 1007.406 MiB, 19.75% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094950* -11.42752506 -11.38212512* -11.37941703 -11.37090521* -11.37087558* -11.37081977* -11.36631212 -11.36060490* R: 2.8e-07* 3.2e-07* 1.6e-04 6.2e-07* 1.6e-05 1.3e-06* 1.9e-06* 8.3e-07* 7.3e-05 1.6e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42752526 -11.38212512* -11.37941704 -11.37090521* -11.37087558* -11.37081977* -11.36631220 -11.36060490* R: 4.1e-08* 7.1e-08* 5.4e-05 7.3e-07* 1.5e-05 1.1e-06* 1.9e-06* 3.7e-07* 7.1e-05 2.8e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42752527 -11.38212512* -11.37941704* -11.37090521* -11.37087558* -11.37081977* -11.36631221 -11.36060490* R: 9.2e-09* 2.5e-08* 2.3e-05 3.9e-07* 5.1e-06* 5.5e-07* 9.6e-07* 1.9e-07* 3.3e-05 1.9e-06* LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42752527* -11.38212512* -11.37941704* -11.37090521* -11.37087558* -11.37081977* -11.36631222 -11.36060490* R: 3.1e-09* 1.1e-08* 7.3e-06* 1.8e-07* 2.6e-06* 3.6e-07* 5.1e-07* 1.2e-07* 1.6e-05 1.1e-06* LinDep: 3.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42752527* -11.38212512* -11.37941704* -11.37090521* -11.37087558* -11.37081977* -11.36631222 -11.36060490* R: 1.1e-09* 4.8e-09* 2.6e-06* 9.0e-08* 1.7e-06* 1.9e-07* 3.2e-07* 6.8e-08* 1.2e-05 7.3e-07* LinDep: 2.0e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094950* -11.42752527* -11.38212512* -11.37941704* -11.37090521* -11.37087558* -11.37081977* -11.36631222* -11.36060490* R: 3.2e-10* 2.2e-09* 8.7e-07* 3.3e-08* 9.3e-07* 1.1e-07* 1.5e-07* 3.9e-08* 6.1e-06* 3.8e-07* LinDep: 4.7e-15* + Diagonalization time: 2.109616 seconds + Compute : 0.122563 seconds (49.75 k allocations: 152.871 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42752527 1.99999937 + 4 -11.38212512 2.00000002 + 5 -11.37941704 0.00002630 + 6 -11.37090521 0.00611223 + 7 -11.37087558 2.00006586 + 8 -11.37081977 5.99395405 + 9 -11.36631222 1.99999996 + 10 -11.36060490 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42729746 -11.38212245 -11.37941314 -11.37090217 -11.37087221 -11.37081700 -11.36623516 -11.36060194 + E(PT2): -11.53111600 -11.45094939 -11.42760199 -11.38212486 -11.37941759 -11.37090500 -11.37087546 -11.37081954 -11.36637365 -11.36060465 + E(BST): -11.53111607 -11.45094950 -11.42752527 -11.38212512 -11.37941704 -11.37090521 -11.37087558 -11.37081977 -11.36631222 -11.36060490 + + + + + =================================================================== + BST Iteration: 82 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225803 seconds (243.98 k allocations: 127.591 MiB) + Compute : 0.010361 seconds (43.48 k allocations: 12.542 MiB) + Root Energy S2 + 1 -11.53111512 0.00000081 + 2 -11.45094815 2.00000016 + 3 -11.42752330 1.99999960 + 4 -11.38212245 2.00000010 + 5 -11.37941398 0.00002944 + 6 -11.37090225 0.00611899 + 7 -11.37087237 2.00006717 + 8 -11.37081705 5.99394828 + 9 -11.36630953 2.00000015 + 10 -11.36060197 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.659403 seconds (662.52 k allocations: 1.332 GiB, 24.55% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.684156 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.684156 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.655198 seconds 6.56e-01 Gb + Compute : 0.004341 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00030317 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000446 + State 6: E(PT2) corr: -0.00000283 + State 7: E(PT2) corr: -0.00000325 + State 8: E(PT2) corr: -0.00000254 + State 9: E(PT2) corr: -0.00013758 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094939 + 3 -11.42752330 -11.42782648 + 4 -11.38212245 -11.38212487 + 5 -11.37941398 -11.37941844 + 6 -11.37090225 -11.37090508 + 7 -11.37087237 -11.37087562 + 8 -11.37081705 -11.37081959 + 9 -11.36630953 -11.36644712 + 10 -11.36060197 -11.36060467 + ......................................................................................| + Total time spent building PT1: 0.912118 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017274 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.661582 seconds (108.36 k allocations: 1007.436 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094950* -11.42774952 -11.38212513* -11.37941787 -11.37090530* -11.37087574* -11.37081981* -11.36638596 -11.36060493* R: 2.8e-07* 3.3e-07* 1.4e-04 6.2e-07* 1.6e-05 1.1e-06* 2.0e-06* 6.3e-07* 8.5e-05 1.6e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42774967 -11.38212513* -11.37941788* -11.37090530* -11.37087574* -11.37081981* -11.36638606 -11.36060493* R: 4.0e-08* 8.6e-08* 4.8e-05 6.8e-07* 9.3e-06* 7.5e-07* 1.8e-06* 3.1e-07* 6.5e-05 2.6e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42774968 -11.38212513* -11.37941788* -11.37090530* -11.37087574* -11.37081981* -11.36638607 -11.36060493* R: 9.0e-09* 3.4e-08* 1.9e-05 3.8e-07* 5.2e-06* 5.1e-07* 1.0e-06* 1.3e-07* 3.7e-05 1.9e-06* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42774968* -11.38212513* -11.37941788* -11.37090530* -11.37087574* -11.37081981* -11.36638608 -11.36060493* R: 3.0e-09* 1.2e-08* 6.7e-06* 1.9e-07* 2.5e-06* 3.1e-07* 5.4e-07* 9.9e-08* 1.8e-05 1.1e-06* LinDep: 2.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42774968* -11.38212513* -11.37941788* -11.37090530* -11.37087574* -11.37081981* -11.36638608* -11.36060493* R: 1.0e-09* 4.7e-09* 2.2e-06* 7.2e-08* 1.6e-06* 1.5e-07* 2.6e-07* 5.8e-08* 8.8e-06* 5.0e-07* LinDep: 6.7e-16* + Diagonalization time: 1.873676 seconds + Compute : 0.122346 seconds (49.54 k allocations: 152.859 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42774968 1.99999937 + 4 -11.38212513 2.00000002 + 5 -11.37941788 0.00002646 + 6 -11.37090530 0.00584528 + 7 -11.37087574 2.00006461 + 8 -11.37081981 5.99421945 + 9 -11.36638608 1.99999996 + 10 -11.36060493 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42752330 -11.38212245 -11.37941398 -11.37090225 -11.37087237 -11.37081705 -11.36630953 -11.36060197 + E(PT2): -11.53111600 -11.45094939 -11.42782648 -11.38212487 -11.37941844 -11.37090508 -11.37087562 -11.37081959 -11.36644712 -11.36060467 + E(BST): -11.53111607 -11.45094950 -11.42774968 -11.38212513 -11.37941788 -11.37090530 -11.37087574 -11.37081981 -11.36638608 -11.36060493 + + + + + =================================================================== + BST Iteration: 83 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229630 seconds (243.89 k allocations: 127.583 MiB) + Compute : 0.010626 seconds (43.72 k allocations: 12.551 MiB) + Root Energy S2 + 1 -11.53111512 0.00000081 + 2 -11.45094815 2.00000016 + 3 -11.42774772 1.99999960 + 4 -11.38212246 2.00000010 + 5 -11.37941482 0.00002960 + 6 -11.37090234 0.00585204 + 7 -11.37087254 2.00006592 + 8 -11.37081710 5.99421369 + 9 -11.36638340 2.00000015 + 10 -11.36060199 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.279252 seconds (663.19 k allocations: 1.332 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13191 + Iter: 2 13191 → 13191 + Compute Compressed FOIS: 1.300466 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.300466 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 1.114785 seconds 6.56e-01 Gb + Compute : 0.004391 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00030168 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000447 + State 6: E(PT2) corr: -0.00000282 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000253 + State 9: E(PT2) corr: -0.00013662 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094939 + 3 -11.42774772 -11.42804940 + 4 -11.38212246 -11.38212487 + 5 -11.37941482 -11.37941929 + 6 -11.37090234 -11.37090516 + 7 -11.37087254 -11.37087578 + 8 -11.37081710 -11.37081963 + 9 -11.36638340 -11.36652002 + 10 -11.36060199 -11.36060470 + ......................................................................................| + Total time spent building PT1: 1.372605 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018525 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.656280 seconds (107.62 k allocations: 1007.395 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094950* -11.42797236 -11.38212513* -11.37941872 -11.37090538* -11.37087590* -11.37081986* -11.36645928 -11.36060495* R: 3.1e-07* 3.8e-07* 1.6e-04 6.6e-07* 1.6e-05 1.1e-06* 1.8e-06* 6.8e-07* 7.3e-05 1.6e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42797255 -11.38212513* -11.37941872 -11.37090538* -11.37087590* -11.37081986* -11.36645936 -11.36060495* R: 6.0e-08* 1.0e-07* 5.4e-05 7.3e-07* 1.5e-05 1.0e-06* 1.9e-06* 3.1e-07* 7.1e-05 2.8e-06* LinDep: 7.8e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42797256 -11.38212513* -11.37941873* -11.37090538* -11.37087590* -11.37081986* -11.36645938 -11.36060495* R: 1.6e-08* 3.5e-08* 2.4e-05 3.9e-07* 5.7e-06* 5.7e-07* 9.9e-07* 1.7e-07* 3.3e-05 1.9e-06* LinDep: 1.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42797257* -11.38212513* -11.37941873* -11.37090538* -11.37087590* -11.37081986* -11.36645938 -11.36060495* R: 5.1e-09* 1.4e-08* 8.0e-06* 2.0e-07* 2.6e-06* 3.4e-07* 5.2e-07* 1.1e-07* 1.7e-05 1.2e-06* LinDep: 3.7e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42797257* -11.38212513* -11.37941873* -11.37090538* -11.37087590* -11.37081986* -11.36645938* -11.36060495* R: 1.5e-09* 6.4e-09* 2.3e-06* 8.0e-08* 1.8e-06* 2.1e-07* 2.6e-07* 6.2e-08* 8.6e-06* 5.6e-07* LinDep: 4.4e-16* + Diagonalization time: 1.755916 seconds + Compute : 0.121727 seconds (49.82 k allocations: 152.867 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42797257 1.99999937 + 4 -11.38212513 2.00000002 + 5 -11.37941873 0.00002662 + 6 -11.37090538 0.00558051 + 7 -11.37087590 2.00006311 + 8 -11.37081986 5.99448300 + 9 -11.36645938 1.99999996 + 10 -11.36060495 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42774772 -11.38212246 -11.37941482 -11.37090234 -11.37087254 -11.37081710 -11.36638340 -11.36060199 + E(PT2): -11.53111600 -11.45094939 -11.42804940 -11.38212487 -11.37941929 -11.37090516 -11.37087578 -11.37081963 -11.36652002 -11.36060470 + E(BST): -11.53111607 -11.45094950 -11.42797257 -11.38212513 -11.37941873 -11.37090538 -11.37087590 -11.37081986 -11.36645938 -11.36060495 + + + + + =================================================================== + BST Iteration: 84 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225323 seconds (243.26 k allocations: 127.565 MiB) + Compute : 0.010758 seconds (43.49 k allocations: 12.544 MiB) + Root Energy S2 + 1 -11.53111512 0.00000081 + 2 -11.45094815 2.00000016 + 3 -11.42797061 1.99999961 + 4 -11.38212246 2.00000010 + 5 -11.37941567 0.00002975 + 6 -11.37090242 0.00558726 + 7 -11.37087270 2.00006442 + 8 -11.37081715 5.99447725 + 9 -11.36645671 2.00000015 + 10 -11.36060202 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.390513 seconds (662.70 k allocations: 1.332 GiB, 10.46% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13191 + Iter: 2 13191 → 13191 + Compute Compressed FOIS: 1.407573 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.407573 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.623610 seconds 6.56e-01 Gb + Compute : 0.004241 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00030030 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000448 + State 6: E(PT2) corr: -0.00000282 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000253 + State 9: E(PT2) corr: -0.00013570 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094939 + 3 -11.42797061 -11.42827090 + 4 -11.38212246 -11.38212488 + 5 -11.37941567 -11.37942014 + 6 -11.37090242 -11.37090524 + 7 -11.37087270 -11.37087594 + 8 -11.37081715 -11.37081968 + 9 -11.36645671 -11.36659240 + 10 -11.36060202 -11.36060472 + ......................................................................................| + Total time spent building PT1: 0.885574 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018123 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 1.528251 seconds (107.59 k allocations: 1007.395 MiB, 59.73% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094950* -11.42819382 -11.38212514* -11.37941957 -11.37090546* -11.37087606* -11.37081990* -11.36653206 -11.36060498* R: 2.8e-07* 3.3e-07* 1.5e-04 6.0e-07* 1.6e-05 1.0e-06* 1.7e-06* 5.9e-07* 7.3e-05 1.5e-06* LinDep: 1.8e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42819400 -11.38212514* -11.37941957 -11.37090546* -11.37087606* -11.37081990* -11.36653214 -11.36060498* R: 4.0e-08* 7.2e-08* 5.1e-05 7.0e-07* 1.7e-05 1.2e-06* 1.9e-06* 2.9e-07* 6.6e-05 2.7e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42819401 -11.38212514* -11.37941958* -11.37090546* -11.37087606* -11.37081990* -11.36653215 -11.36060498* R: 9.0e-09* 2.6e-08* 2.1e-05 3.8e-07* 5.5e-06* 5.6e-07* 9.8e-07* 1.5e-07* 3.2e-05 1.8e-06* LinDep: 4.3e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42819401* -11.38212514* -11.37941958* -11.37090546* -11.37087606* -11.37081990* -11.36653216 -11.36060498* R: 3.1e-09* 1.1e-08* 7.0e-06* 1.8e-07* 2.8e-06* 3.6e-07* 4.8e-07* 1.0e-07* 1.6e-05 1.1e-06* LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42819401* -11.38212514* -11.37941958* -11.37090546* -11.37087606* -11.37081990* -11.36653216* -11.36060498* R: 1.1e-09* 4.9e-09* 2.3e-06* 8.2e-08* 1.7e-06* 1.9e-07* 2.7e-07* 6.0e-08* 9.7e-06* 6.3e-07* LinDep: 3.3e-15* + Diagonalization time: 2.302687 seconds + Compute : 0.138252 seconds (49.69 k allocations: 152.867 MiB, 40.16% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42819401 1.99999937 + 4 -11.38212514 2.00000002 + 5 -11.37941958 0.00002679 + 6 -11.37090546 0.00533186 + 7 -11.37087606 2.00006196 + 8 -11.37081990 5.99473013 + 9 -11.36653216 1.99999996 + 10 -11.36060498 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42797061 -11.38212246 -11.37941567 -11.37090242 -11.37087270 -11.37081715 -11.36645671 -11.36060202 + E(PT2): -11.53111600 -11.45094939 -11.42827090 -11.38212488 -11.37942014 -11.37090524 -11.37087594 -11.37081968 -11.36659240 -11.36060472 + E(BST): -11.53111607 -11.45094950 -11.42819401 -11.38212514 -11.37941958 -11.37090546 -11.37087606 -11.37081990 -11.36653216 -11.36060498 + + + + + =================================================================== + BST Iteration: 85 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.396176 seconds (243.19 k allocations: 127.555 MiB, 41.84% gc time) + Compute : 0.010477 seconds (43.48 k allocations: 11.975 MiB) + Root Energy S2 + 1 -11.53111512 0.00000081 + 2 -11.45094815 2.00000016 + 3 -11.42819206 1.99999961 + 4 -11.38212247 2.00000010 + 5 -11.37941652 0.00002992 + 6 -11.37090250 0.00533861 + 7 -11.37087286 2.00006327 + 8 -11.37081719 5.99472439 + 9 -11.36652949 2.00000015 + 10 -11.36060204 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.224906 seconds (662.41 k allocations: 1.332 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.249437 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.249437 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.622173 seconds 6.56e-01 Gb + Compute : 0.004255 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00029889 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000448 + State 6: E(PT2) corr: -0.00000282 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000252 + State 9: E(PT2) corr: -0.00013478 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094939 + 3 -11.42819206 -11.42849094 + 4 -11.38212247 -11.38212489 + 5 -11.37941652 -11.37942100 + 6 -11.37090250 -11.37090532 + 7 -11.37087286 -11.37087610 + 8 -11.37081719 -11.37081972 + 9 -11.36652949 -11.36666426 + 10 -11.36060204 -11.36060474 + ......................................................................................| + Total time spent building PT1: 0.873488 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018164 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.827942 seconds (107.23 k allocations: 1007.422 MiB, 20.35% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094950* -11.42841382 -11.38212515* -11.37942042 -11.37090554 -11.37087622 -11.37081994* -11.36660431 -11.36060500* R: 3.0e-07* 3.7e-07* 1.5e-04 6.3e-07* 1.6e-05 1.0e-05 1.3e-05 7.8e-06* 7.7e-05 1.5e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42841399 -11.38212515* -11.37942043 -11.37090554* -11.37087622* -11.37081994* -11.36660439 -11.36060500* R: 5.7e-08* 9.7e-08* 5.0e-05 7.2e-07* 1.6e-05 2.2e-06* 3.0e-06* 1.5e-06* 7.0e-05 2.7e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42841400 -11.38212515* -11.37942043* -11.37090554* -11.37087622* -11.37081994* -11.36660441 -11.36060500* R: 1.6e-08* 3.3e-08* 2.2e-05 4.1e-07* 5.8e-06* 1.1e-06* 1.6e-06* 7.4e-07* 3.7e-05 2.0e-06* LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42841400* -11.38212515* -11.37942043* -11.37090554* -11.37087622* -11.37081994* -11.36660441 -11.36060500* R: 5.5e-09* 1.3e-08* 7.5e-06* 2.2e-07* 2.7e-06* 5.9e-07* 8.5e-07* 3.9e-07* 2.0e-05 1.3e-06* LinDep: 2.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42841400* -11.38212515* -11.37942043* -11.37090554* -11.37087622* -11.37081994* -11.36660441 -11.36060500* R: 1.7e-09* 6.0e-09* 2.5e-06* 8.7e-08* 1.9e-06* 3.9e-07* 4.8e-07* 2.4e-07* 1.0e-05 6.6e-07* LinDep: 2.0e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094950* -11.42841400* -11.38212515* -11.37942043* -11.37090554* -11.37087622* -11.37081994* -11.36660441* -11.36060500* R: 5.5e-10* 2.6e-09* 1.0e-06* 3.8e-08* 1.1e-06* 1.9e-07* 2.2e-07* 1.1e-07* 6.3e-06* 3.9e-07* LinDep: 5.6e-16* + Diagonalization time: 2.115132 seconds + Compute : 0.122096 seconds (49.70 k allocations: 152.867 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42841400 1.99999938 + 4 -11.38212515 2.00000002 + 5 -11.37942043 0.00002694 + 6 -11.37090554 0.00509516 + 7 -11.37087622 2.00006053 + 8 -11.37081994 5.99496550 + 9 -11.36660441 1.99999996 + 10 -11.36060500 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42819206 -11.38212247 -11.37941652 -11.37090250 -11.37087286 -11.37081719 -11.36652949 -11.36060204 + E(PT2): -11.53111600 -11.45094939 -11.42849094 -11.38212489 -11.37942100 -11.37090532 -11.37087610 -11.37081972 -11.36666426 -11.36060474 + E(BST): -11.53111607 -11.45094950 -11.42841400 -11.38212515 -11.37942043 -11.37090554 -11.37087622 -11.37081994 -11.36660441 -11.36060500 + + + + + =================================================================== + BST Iteration: 86 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228192 seconds (244.67 k allocations: 127.625 MiB) + Compute : 0.010290 seconds (43.65 k allocations: 12.548 MiB) + Root Energy S2 + 1 -11.53111512 0.00000081 + 2 -11.45094815 2.00000016 + 3 -11.42841205 1.99999961 + 4 -11.38212248 2.00000010 + 5 -11.37941737 0.00003007 + 6 -11.37090258 0.00510192 + 7 -11.37087302 2.00006184 + 8 -11.37081724 5.99495976 + 9 -11.36660175 2.00000015 + 10 -11.36060207 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.699515 seconds (662.78 k allocations: 1.332 GiB, 24.20% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.724162 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.724162 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.623187 seconds 6.56e-01 Gb + Compute : 0.004364 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00029751 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000449 + State 6: E(PT2) corr: -0.00000281 + State 7: E(PT2) corr: -0.00000323 + State 8: E(PT2) corr: -0.00000252 + State 9: E(PT2) corr: -0.00013388 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094939 + 3 -11.42841205 -11.42870956 + 4 -11.38212248 -11.38212489 + 5 -11.37941737 -11.37942187 + 6 -11.37090258 -11.37090540 + 7 -11.37087302 -11.37087625 + 8 -11.37081724 -11.37081976 + 9 -11.36660175 -11.36673563 + 10 -11.36060207 -11.36060477 + ......................................................................................| + Total time spent building PT1: 0.894876 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017736 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.660590 seconds (107.66 k allocations: 1007.395 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094950* -11.42863242 -11.38212515* -11.37942128 -11.37090561* -11.37087638* -11.37081998* -11.36667606 -11.36060502* R: 3.0e-07* 3.5e-07* 1.4e-04 5.9e-07* 1.6e-05 1.2e-06* 2.0e-06* 7.5e-07* 7.7e-05 1.5e-06* LinDep: 2.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42863257 -11.38212515* -11.37942129 -11.37090561* -11.37087638* -11.37081998* -11.36667614 -11.36060502* R: 4.3e-08* 8.1e-08* 4.8e-05 6.7e-07* 1.0e-05 8.8e-07* 1.9e-06* 3.6e-07* 6.5e-05 2.6e-06* LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42863258 -11.38212515* -11.37942129* -11.37090561* -11.37087638* -11.37081998* -11.36667615 -11.36060502* R: 9.7e-09* 3.1e-08* 1.9e-05 3.7e-07* 5.0e-06* 5.5e-07* 9.9e-07* 1.6e-07* 3.3e-05 1.8e-06* LinDep: 1.4e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42863258* -11.38212515* -11.37942129* -11.37090561* -11.37087638* -11.37081998* -11.36667616 -11.36060502* R: 3.3e-09* 1.2e-08* 6.5e-06* 1.9e-07* 2.5e-06* 3.2e-07* 5.8e-07* 1.3e-07* 1.8e-05 1.1e-06* LinDep: 8.9e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42863258* -11.38212515* -11.37942129* -11.37090561* -11.37087638* -11.37081998* -11.36667616* -11.36060502* R: 1.1e-09* 4.4e-09* 2.1e-06* 7.0e-08* 1.9e-06* 2.0e-07* 2.6e-07* 6.8e-08* 8.1e-06* 5.0e-07* LinDep: 4.6e-15* + Diagonalization time: 1.888589 seconds + Compute : 0.125463 seconds (49.40 k allocations: 152.854 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42863258 1.99999938 + 4 -11.38212515 2.00000002 + 5 -11.37942129 0.00002709 + 6 -11.37090561 0.00489410 + 7 -11.37087638 2.00005929 + 8 -11.37081998 5.99516530 + 9 -11.36667616 1.99999997 + 10 -11.36060502 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42841205 -11.38212248 -11.37941737 -11.37090258 -11.37087302 -11.37081724 -11.36660175 -11.36060207 + E(PT2): -11.53111600 -11.45094939 -11.42870956 -11.38212489 -11.37942187 -11.37090540 -11.37087625 -11.37081976 -11.36673563 -11.36060477 + E(BST): -11.53111607 -11.45094950 -11.42863258 -11.38212515 -11.37942129 -11.37090561 -11.37087638 -11.37081998 -11.36667616 -11.36060502 + + + + + =================================================================== + BST Iteration: 87 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.231381 seconds (242.97 k allocations: 127.551 MiB) + Compute : 0.010614 seconds (43.70 k allocations: 12.552 MiB) + Root Energy S2 + 1 -11.53111512 0.00000081 + 2 -11.45094815 2.00000016 + 3 -11.42863063 1.99999962 + 4 -11.38212248 2.00000010 + 5 -11.37941823 0.00003021 + 6 -11.37090266 0.00490085 + 7 -11.37087318 2.00006059 + 8 -11.37081728 5.99515957 + 9 -11.36667350 2.00000015 + 10 -11.36060209 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.298816 seconds (662.72 k allocations: 1.332 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.327495 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.327495 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 1.109733 seconds 6.56e-01 Gb + Compute : 0.004324 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00029605 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000450 + State 6: E(PT2) corr: -0.00000281 + State 7: E(PT2) corr: -0.00000323 + State 8: E(PT2) corr: -0.00000251 + State 9: E(PT2) corr: -0.00013297 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094815 -11.45094939 + 3 -11.42863063 -11.42892668 + 4 -11.38212248 -11.38212490 + 5 -11.37941823 -11.37942274 + 6 -11.37090266 -11.37090547 + 7 -11.37087318 -11.37087640 + 8 -11.37081728 -11.37081980 + 9 -11.36667350 -11.36680647 + 10 -11.36060209 -11.36060479 + ......................................................................................| + Total time spent building PT1: 1.367371 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017227 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.627448 seconds (97.63 k allocations: 796.353 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094950* -11.42884948 -11.38212516* -11.37942215 -11.37090569* -11.37087653* -11.37082002* -11.36674730 -11.36060505* R: 3.0e-07* 3.5e-07* 1.6e-04 5.8e-07* 1.6e-05 1.1e-06* 1.8e-06* 6.8e-07* 7.2e-05 1.5e-06* LinDep: 7.8e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42884966 -11.38212516* -11.37942215 -11.37090569* -11.37087653* -11.37082002* -11.36674737 -11.36060505* R: 4.2e-08* 7.4e-08* 5.1e-05 6.9e-07* 1.8e-05 1.3e-06* 1.9e-06* 2.9e-07* 6.6e-05 2.6e-06* LinDep: 7.8e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42884967 -11.38212516* -11.37942215* -11.37090569* -11.37087653* -11.37082002* -11.36674738 -11.36060505* R: 9.1e-09* 2.7e-08* 2.2e-05 3.9e-07* 6.0e-06* 6.1e-07* 1.0e-06* 1.4e-07* 3.2e-05 1.9e-06* LinDep: 2.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42884967* -11.38212516* -11.37942215* -11.37090569* -11.37087653* -11.37082002* -11.36674738 -11.36060505* R: 3.0e-09* 1.1e-08* 6.8e-06* 1.8e-07* 2.9e-06* 3.6e-07* 5.4e-07* 9.8e-08* 1.7e-05 1.2e-06* LinDep: 2.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42884967* -11.38212516* -11.37942215* -11.37090569* -11.37087653* -11.37082002* -11.36674739* -11.36060505* R: 1.2e-09* 5.0e-09* 1.7e-06* 5.4e-08* 1.9e-06* 2.0e-07* 2.2e-07* 5.9e-08* 8.1e-06* 4.6e-07* LinDep: 7.1e-15* + Diagonalization time: 1.766464 seconds + Compute : 0.108067 seconds (48.52 k allocations: 119.293 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42884967 1.99999938 + 4 -11.38212516 2.00000002 + 5 -11.37942215 0.00002728 + 6 -11.37090569 0.00466422 + 7 -11.37087653 2.00005771 + 8 -11.37082002 5.99539429 + 9 -11.36674739 1.99999997 + 10 -11.36060505 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094815 -11.42863063 -11.38212248 -11.37941823 -11.37090266 -11.37087318 -11.37081728 -11.36667350 -11.36060209 + E(PT2): -11.53111600 -11.45094939 -11.42892668 -11.38212490 -11.37942274 -11.37090547 -11.37087640 -11.37081980 -11.36680647 -11.36060479 + E(BST): -11.53111607 -11.45094950 -11.42884967 -11.38212516 -11.37942215 -11.37090569 -11.37087653 -11.37082002 -11.36674739 -11.36060505 + + + + + =================================================================== + BST Iteration: 88 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.232059 seconds (242.58 k allocations: 127.540 MiB) + Compute : 0.010559 seconds (42.59 k allocations: 10.198 MiB) + Root Energy S2 + 1 -11.53111512 0.00000081 + 2 -11.45094816 2.00000016 + 3 -11.42884773 1.99999962 + 4 -11.38212249 2.00000010 + 5 -11.37941910 0.00003041 + 6 -11.37090274 0.00467097 + 7 -11.37087333 2.00005901 + 8 -11.37081733 5.99538857 + 9 -11.36674473 2.00000015 + 10 -11.36060211 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.409363 seconds (660.76 k allocations: 1.290 GiB, 12.19% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.434347 seconds 1.41e+00 Gb + Total time spent building FOIS: 1.434347 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.630178 seconds 6.56e-01 Gb + Compute : 0.004289 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00029468 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000451 + State 6: E(PT2) corr: -0.00000280 + State 7: E(PT2) corr: -0.00000322 + State 8: E(PT2) corr: -0.00000251 + State 9: E(PT2) corr: -0.00013207 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094816 -11.45094939 + 3 -11.42884773 -11.42914241 + 4 -11.38212249 -11.38212490 + 5 -11.37941910 -11.37942361 + 6 -11.37090274 -11.37090554 + 7 -11.37087333 -11.37087656 + 8 -11.37081733 -11.37081984 + 9 -11.36674473 -11.36687680 + 10 -11.36060211 -11.36060481 + ......................................................................................| + Total time spent building PT1: 0.884744 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017449 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.785760 seconds (105.91 k allocations: 1007.327 MiB, 15.12% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094950* -11.42906519 -11.38212516* -11.37942302 -11.37090576* -11.37087669* -11.37082006* -11.36681802 -11.36060507* R: 2.9e-07* 3.4e-07* 1.5e-04 5.7e-07* 1.6e-05 1.1e-06* 1.8e-06* 6.0e-07* 7.2e-05 1.4e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42906535 -11.38212516* -11.37942302 -11.37090576* -11.37087669* -11.37082006* -11.36681809 -11.36060507* R: 4.5e-08* 7.3e-08* 4.9e-05 6.9e-07* 1.7e-05 1.2e-06* 1.9e-06* 2.6e-07* 6.4e-05 2.6e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42906536 -11.38212516* -11.37942302* -11.37090576* -11.37087669* -11.37082006* -11.36681810 -11.36060507* R: 1.0e-08* 2.5e-08* 1.9e-05 3.8e-07* 5.7e-06* 6.2e-07* 1.0e-06* 1.4e-07* 3.4e-05 1.9e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42906536* -11.38212516* -11.37942302* -11.37090576* -11.37087669* -11.37082006* -11.36681811 -11.36060507* R: 3.3e-09* 9.9e-09* 6.2e-06* 1.7e-07* 2.7e-06* 3.2e-07* 5.1e-07* 9.4e-08* 1.6e-05 1.1e-06* LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42906536* -11.38212516* -11.37942302* -11.37090576* -11.37087669* -11.37082006* -11.36681811* -11.36060507* R: 1.2e-09* 4.3e-09* 2.2e-06* 8.0e-08* 2.0e-06* 2.2e-07* 2.9e-07* 5.6e-08* 9.5e-06* 6.0e-07* LinDep: 5.6e-16* + Diagonalization time: 1.779530 seconds + Compute : 0.122847 seconds (49.08 k allocations: 152.617 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42906536 1.99999939 + 4 -11.38212516 2.00000002 + 5 -11.37942302 0.00002743 + 6 -11.37090576 0.00446517 + 7 -11.37087669 2.00005675 + 8 -11.37082006 5.99559186 + 9 -11.36681811 1.99999997 + 10 -11.36060507 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094816 -11.42884773 -11.38212249 -11.37941910 -11.37090274 -11.37087333 -11.37081733 -11.36674473 -11.36060211 + E(PT2): -11.53111600 -11.45094939 -11.42914241 -11.38212490 -11.37942361 -11.37090554 -11.37087656 -11.37081984 -11.36687680 -11.36060481 + E(BST): -11.53111607 -11.45094950 -11.42906536 -11.38212516 -11.37942302 -11.37090576 -11.37087669 -11.37082006 -11.36681811 -11.36060507 + + + + + =================================================================== + BST Iteration: 89 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1106 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226850 seconds (243.88 k allocations: 127.593 MiB) + Compute : 0.010558 seconds (43.77 k allocations: 12.556 MiB) + Root Energy S2 + 1 -11.53111512 0.00000081 + 2 -11.45094816 2.00000016 + 3 -11.42906342 1.99999962 + 4 -11.38212249 2.00000010 + 5 -11.37941997 0.00003055 + 6 -11.37090281 0.00447191 + 7 -11.37087349 2.00005806 + 8 -11.37081737 5.99558615 + 9 -11.36681545 2.00000015 + 10 -11.36060214 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.317360 seconds (662.47 k allocations: 1.332 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.347131 seconds 1.45e+00 Gb + Total time spent building FOIS: 1.347131 seconds + + Compute PT1 wavefunction. Reference space dim: 1106 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 1.137986 seconds 6.56e-01 Gb + Compute : 0.004433 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000088 + State 2: E(PT2) corr: -0.00000124 + State 3: E(PT2) corr: -0.00029326 + State 4: E(PT2) corr: -0.00000241 + State 5: E(PT2) corr: -0.00000452 + State 6: E(PT2) corr: -0.00000280 + State 7: E(PT2) corr: -0.00000322 + State 8: E(PT2) corr: -0.00000250 + State 9: E(PT2) corr: -0.00013122 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111512 -11.53111600 + 2 -11.45094816 -11.45094939 + 3 -11.42906342 -11.42935668 + 4 -11.38212249 -11.38212491 + 5 -11.37941997 -11.37942449 + 6 -11.37090281 -11.37090561 + 7 -11.37087349 -11.37087671 + 8 -11.37081737 -11.37081987 + 9 -11.36681545 -11.36694667 + 10 -11.36060214 -11.36060483 + ......................................................................................| + Total time spent building PT1: 1.401629 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1106 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017516 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.659622 seconds (106.22 k allocations: 1007.378 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094950* -11.42927943 -11.38212517* -11.37942389 -11.37090583* -11.37087684* -11.37082010* -11.36688825 -11.36060509* R: 3.1e-07* 3.5e-07* 1.5e-04 5.8e-07* 1.6e-05 1.1e-06* 1.9e-06* 6.1e-07* 7.5e-05 1.5e-06* LinDep: 1.4e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42927960 -11.38212517* -11.37942389 -11.37090583* -11.37087684* -11.37082010* -11.36688833 -11.36060509* R: 4.3e-08* 7.6e-08* 4.9e-05 6.8e-07* 1.8e-05 1.3e-06* 1.9e-06* 2.6e-07* 6.4e-05 2.5e-06* LinDep: 1.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42927961 -11.38212517* -11.37942389* -11.37090583* -11.37087684* -11.37082010* -11.36688834 -11.36060509* R: 9.7e-09* 2.7e-08* 2.1e-05 4.0e-07* 6.2e-06* 6.9e-07* 1.1e-06* 1.4e-07* 3.5e-05 1.9e-06* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42927961* -11.38212517* -11.37942389* -11.37090583* -11.37087684* -11.37082010* -11.36688835 -11.36060509* R: 3.3e-09* 1.1e-08* 7.4e-06* 2.1e-07* 2.7e-06* 3.3e-07* 6.2e-07* 9.2e-08* 1.9e-05 1.3e-06* LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42927961* -11.38212517* -11.37942389* -11.37090583* -11.37087684* -11.37082010* -11.36688835* -11.36060509* R: 1.3e-09* 4.5e-09* 2.0e-06* 6.8e-08* 2.0e-06* 2.1e-07* 2.6e-07* 5.4e-08* 9.0e-06* 5.4e-07* LinDep: 8.9e-16* + Diagonalization time: 1.774949 seconds + Compute : 0.123351 seconds (49.09 k allocations: 152.845 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42927961 1.99999939 + 4 -11.38212517 2.00000002 + 5 -11.37942389 0.00002761 + 6 -11.37090583 0.00426725 + 7 -11.37087684 2.00005572 + 8 -11.37082010 5.99578844 + 9 -11.36688835 1.99999997 + 10 -11.36060509 2.00000003 + ==================================================================| + E(Reference): -11.53111512 -11.45094816 -11.42906342 -11.38212249 -11.37941997 -11.37090281 -11.37087349 -11.37081737 -11.36681545 -11.36060214 + E(PT2): -11.53111600 -11.45094939 -11.42935668 -11.38212491 -11.37942449 -11.37090561 -11.37087671 -11.37081987 -11.36694667 -11.36060483 + E(BST): -11.53111607 -11.45094950 -11.42927961 -11.38212517 -11.37942389 -11.37090583 -11.37087684 -11.37082010 -11.36688835 -11.36060509 + + + + + =================================================================== + BST Iteration: 90 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225013 seconds (242.74 k allocations: 122.330 MiB) + Compute : 0.010336 seconds (43.66 k allocations: 12.124 MiB) + Root Energy S2 + 1 -11.53111507 0.00000095 + 2 -11.45094810 2.00000024 + 3 -11.42927752 1.99999962 + 4 -11.38212243 2.00000013 + 5 -11.37942079 0.00003082 + 6 -11.37090285 0.00427417 + 7 -11.37087361 2.00005698 + 8 -11.37081734 5.99578266 + 9 -11.36688538 2.00000010 + 10 -11.36060211 2.00000013 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.386701 seconds (662.79 k allocations: 1.316 GiB, 11.21% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.411733 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.411733 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.613665 seconds 6.47e-01 Gb + Compute : 0.004258 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00029208 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000457 + State 6: E(PT2) corr: -0.00000282 + State 7: E(PT2) corr: -0.00000325 + State 8: E(PT2) corr: -0.00000256 + State 9: E(PT2) corr: -0.00013070 + State 10: E(PT2) corr: -0.00000274 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094810 -11.45094939 + 3 -11.42927752 -11.42956960 + 4 -11.38212243 -11.38212490 + 5 -11.37942079 -11.37942536 + 6 -11.37090285 -11.37090567 + 7 -11.37087361 -11.37087685 + 8 -11.37081734 -11.37081990 + 9 -11.36688538 -11.36701608 + 10 -11.36060211 -11.36060485 + ......................................................................................| + Total time spent building PT1: 0.862498 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018372 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 1.826414 seconds (105.81 k allocations: 1021.029 MiB, 60.31% gc time) + Iter: 1 SS: 10 E: -11.53111607 -11.45094950 -11.42949238 -11.38212518* -11.37942477 -11.37090590* -11.37087699* -11.37082014* -11.36695805 -11.36060511* R: 1.2e-05 1.3e-05 1.4e-04 5.9e-06* 3.2e-05 5.3e-06* 6.1e-06* 5.4e-06* 8.5e-05 7.9e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094950* -11.42949253 -11.38212518* -11.37942477 -11.37090590* -11.37087699* -11.37082014* -11.36695814 -11.36060511* R: 1.1e-06* 2.3e-06* 4.9e-05 1.2e-06* 1.9e-05 1.6e-06* 2.6e-06* 1.2e-06* 6.9e-05 2.8e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094950* -11.42949254 -11.38212518* -11.37942477 -11.37090590* -11.37087699* -11.37082014* -11.36695816 -11.36060511* R: 1.6e-07* 5.1e-07* 2.2e-05 4.7e-07* 1.7e-05 1.2e-06* 1.4e-06* 5.1e-07* 3.8e-05 2.2e-06* LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111607* -11.45094950* -11.42949254* -11.38212518* -11.37942477* -11.37090590* -11.37087699* -11.37082014* -11.36695816 -11.36060511* R: 4.2e-08* 1.7e-07* 6.6e-06* 1.8e-07* 8.8e-06* 7.2e-07* 5.7e-07* 2.4e-07* 1.4e-05 1.0e-06* LinDep: 1.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094950* -11.42949254* -11.38212518* -11.37942477* -11.37090590* -11.37087699* -11.37082014* -11.36695816* -11.36060511* R: 9.8e-09* 6.6e-08* 2.3e-06* 8.4e-08* 6.2e-06* 5.6e-07* 3.1e-07* 1.3e-07* 7.8e-06* 5.4e-07* LinDep: 1.3e-15* + Diagonalization time: 2.371391 seconds + Compute : 0.318860 seconds (49.36 k allocations: 154.520 MiB, 71.81% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094950 2.00000001 + 3 -11.42949254 1.99999939 + 4 -11.38212518 2.00000002 + 5 -11.37942477 0.00002603 + 6 -11.37090590 0.00410237 + 7 -11.37087699 2.00005454 + 8 -11.37082014 5.99595217 + 9 -11.36695816 1.99999997 + 10 -11.36060511 2.00000003 + ==================================================================| + E(Reference): -11.53111507 -11.45094810 -11.42927752 -11.38212243 -11.37942079 -11.37090285 -11.37087361 -11.37081734 -11.36688538 -11.36060211 + E(PT2): -11.53111599 -11.45094939 -11.42956960 -11.38212490 -11.37942536 -11.37090567 -11.37087685 -11.37081990 -11.36701608 -11.36060485 + E(BST): -11.53111607 -11.45094950 -11.42949254 -11.38212518 -11.37942477 -11.37090590 -11.37087699 -11.37082014 -11.36695816 -11.36060511 + + + + + =================================================================== + BST Iteration: 91 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225575 seconds (241.44 k allocations: 88.632 MiB) + Compute : 0.010477 seconds (43.68 k allocations: 12.126 MiB) + Root Energy S2 + 1 -11.53111507 0.00000095 + 2 -11.45094811 2.00000024 + 3 -11.42949045 1.99999963 + 4 -11.38212244 2.00000013 + 5 -11.37942167 0.00002924 + 6 -11.37090292 0.00410929 + 7 -11.37087376 2.00005579 + 8 -11.37081738 5.99594641 + 9 -11.36695520 2.00000010 + 10 -11.36060213 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.229695 seconds (662.44 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.255580 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.255580 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.623144 seconds 6.47e-01 Gb + Compute : 0.004243 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00029058 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000458 + State 6: E(PT2) corr: -0.00000282 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000256 + State 9: E(PT2) corr: -0.00012974 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094811 -11.45094939 + 3 -11.42949045 -11.42978103 + 4 -11.38212244 -11.38212491 + 5 -11.37942167 -11.37942625 + 6 -11.37090292 -11.37090574 + 7 -11.37087376 -11.37087700 + 8 -11.37081738 -11.37081994 + 9 -11.36695520 -11.36708494 + 10 -11.36060213 -11.36060487 + ......................................................................................| + Total time spent building PT1: 0.879127 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018188 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.848115 seconds (107.06 k allocations: 1021.068 MiB, 19.67% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.42970377 -11.38212518* -11.37942565 -11.37090597* -11.37087714* -11.37082018* -11.36702733 -11.36060513* R: 3.1e-07* 3.8e-07* 1.5e-04 5.7e-07* 1.7e-05 1.2e-06* 1.9e-06* 6.7e-07* 7.3e-05 1.4e-06* LinDep: 7.8e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.42970394 -11.38212518* -11.37942565 -11.37090597* -11.37087714* -11.37082018* -11.36702740 -11.36060513* R: 4.6e-08* 8.4e-08* 4.6e-05 6.5e-07* 3.0e-05 1.8e-06* 1.9e-06* 3.4e-07* 6.2e-05 2.5e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.42970394 -11.38212518* -11.37942566 -11.37090597* -11.37087714* -11.37082018* -11.36702741 -11.36060513* R: 1.0e-08* 3.0e-08* 1.9e-05 3.6e-07* 1.1e-05 9.1e-07* 1.0e-06* 1.9e-07* 3.3e-05 1.7e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.42970394* -11.38212518* -11.37942566* -11.37090597* -11.37087714* -11.37082018* -11.36702742 -11.36060513* R: 3.5e-09* 1.2e-08* 7.5e-06* 2.0e-07* 4.3e-06* 5.1e-07* 5.8e-07* 1.1e-07* 1.7e-05 1.2e-06* LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.42970394* -11.38212518* -11.37942566* -11.37090597* -11.37087714* -11.37082018* -11.36702742* -11.36060513* R: 1.2e-09* 5.1e-09* 2.7e-06* 9.2e-08* 2.6e-06* 2.9e-07* 3.0e-07* 6.5e-08* 9.1e-06* 6.5e-07* LinDep: 3.8e-15* + Diagonalization time: 1.825364 seconds + Compute : 0.124850 seconds (49.77 k allocations: 154.537 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.42970394 1.99999939 + 4 -11.38212518 2.00000002 + 5 -11.37942566 0.00002663 + 6 -11.37090597 0.00389034 + 7 -11.37087714 2.00005295 + 8 -11.37082018 5.99616351 + 9 -11.36702742 1.99999997 + 10 -11.36060513 2.00000003 + ==================================================================| + E(Reference): -11.53111507 -11.45094811 -11.42949045 -11.38212244 -11.37942167 -11.37090292 -11.37087376 -11.37081738 -11.36695520 -11.36060213 + E(PT2): -11.53111599 -11.45094939 -11.42978103 -11.38212491 -11.37942625 -11.37090574 -11.37087700 -11.37081994 -11.36708494 -11.36060487 + E(BST): -11.53111607 -11.45094951 -11.42970394 -11.38212518 -11.37942566 -11.37090597 -11.37087714 -11.37082018 -11.36702742 -11.36060513 + + + + + =================================================================== + BST Iteration: 92 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.224611 seconds (243.51 k allocations: 122.360 MiB) + Compute : 0.010370 seconds (43.46 k allocations: 12.116 MiB) + Root Energy S2 + 1 -11.53111507 0.00000095 + 2 -11.45094811 2.00000024 + 3 -11.42970186 1.99999963 + 4 -11.38212245 2.00000013 + 5 -11.37942255 0.00002984 + 6 -11.37090299 0.00389725 + 7 -11.37087391 2.00005420 + 8 -11.37081742 5.99615776 + 9 -11.36702446 2.00000010 + 10 -11.36060215 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.609317 seconds (662.78 k allocations: 1.316 GiB, 24.48% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.635807 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.635807 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.610252 seconds 5.22e-01 Gb + Compute : 0.004421 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00028916 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000459 + State 6: E(PT2) corr: -0.00000281 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000255 + State 9: E(PT2) corr: -0.00012891 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094811 -11.45094939 + 3 -11.42970186 -11.42999101 + 4 -11.38212245 -11.38212492 + 5 -11.37942255 -11.37942714 + 6 -11.37090299 -11.37090581 + 7 -11.37087391 -11.37087715 + 8 -11.37081742 -11.37081997 + 9 -11.36702446 -11.36715337 + 10 -11.36060215 -11.36060489 + ......................................................................................| + Total time spent building PT1: 0.853456 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017907 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.660029 seconds (98.10 k allocations: 865.210 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.42991375 -11.38212519* -11.37942654 -11.37090604* -11.37087729* -11.37082021* -11.36709612 -11.36060516* R: 3.0e-07* 3.6e-07* 1.5e-04 5.6e-07* 1.6e-05 1.1e-06* 1.8e-06* 6.4e-07* 6.9e-05 1.4e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.42991391 -11.38212519* -11.37942654 -11.37090604* -11.37087729* -11.37082021* -11.36709618 -11.36060516* R: 4.5e-08* 7.6e-08* 4.8e-05 6.6e-07* 1.9e-05 1.3e-06* 1.9e-06* 2.6e-07* 6.2e-05 2.4e-06* LinDep: 1.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.42991392 -11.38212519* -11.37942654* -11.37090604* -11.37087729* -11.37082021* -11.36709620 -11.36060516* R: 9.5e-09* 2.5e-08* 2.2e-05 4.4e-07* 6.9e-06* 6.3e-07* 1.2e-06* 1.2e-07* 3.5e-05 2.1e-06* LinDep: 1.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.42991392* -11.38212519* -11.37942654* -11.37090604* -11.37087729* -11.37082021* -11.36709620 -11.36060516* R: 3.2e-09* 1.0e-08* 6.6e-06* 2.0e-07* 3.4e-06* 4.0e-07* 6.1e-07* 8.6e-08* 1.8e-05 1.3e-06* LinDep: 2.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.42991392* -11.38212519* -11.37942654* -11.37090604* -11.37087729* -11.37082021* -11.36709620* -11.36060516* R: 1.1e-09* 4.7e-09* 1.8e-06* 6.4e-08* 2.2e-06* 2.5e-07* 2.7e-07* 5.3e-08* 8.8e-06* 5.6e-07* LinDep: 0.0e+00* + Diagonalization time: 1.970928 seconds + Compute : 0.124358 seconds (49.30 k allocations: 154.522 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.42991392 1.99999939 + 4 -11.38212519 2.00000002 + 5 -11.37942654 0.00002649 + 6 -11.37090604 0.00373769 + 7 -11.37087729 2.00005197 + 8 -11.37082021 5.99631490 + 9 -11.36709620 1.99999997 + 10 -11.36060516 2.00000003 + ==================================================================| + E(Reference): -11.53111507 -11.45094811 -11.42970186 -11.38212245 -11.37942255 -11.37090299 -11.37087391 -11.37081742 -11.36702446 -11.36060215 + E(PT2): -11.53111599 -11.45094939 -11.42999101 -11.38212492 -11.37942714 -11.37090581 -11.37087715 -11.37081997 -11.36715337 -11.36060489 + E(BST): -11.53111607 -11.45094951 -11.42991392 -11.38212519 -11.37942654 -11.37090604 -11.37087729 -11.37082021 -11.36709620 -11.36060516 + + + + + =================================================================== + BST Iteration: 93 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.220170 seconds (241.05 k allocations: 88.614 MiB) + Compute : 0.010326 seconds (43.55 k allocations: 12.120 MiB) + Root Energy S2 + 1 -11.53111507 0.00000095 + 2 -11.45094811 2.00000024 + 3 -11.42991184 1.99999963 + 4 -11.38212245 2.00000013 + 5 -11.37942344 0.00002970 + 6 -11.37090306 0.00374459 + 7 -11.37087405 2.00005322 + 8 -11.37081746 5.99630916 + 9 -11.36709325 2.00000010 + 10 -11.36060218 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.210008 seconds (662.93 k allocations: 1.316 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.234285 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.234285 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.622958 seconds 6.47e-01 Gb + Compute : 0.004276 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00028779 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000460 + State 6: E(PT2) corr: -0.00000281 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000255 + State 9: E(PT2) corr: -0.00012807 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094811 -11.45094939 + 3 -11.42991184 -11.43019963 + 4 -11.38212245 -11.38212492 + 5 -11.37942344 -11.37942804 + 6 -11.37090306 -11.37090587 + 7 -11.37087405 -11.37087729 + 8 -11.37081746 -11.37082001 + 9 -11.36709325 -11.36722132 + 10 -11.36060218 -11.36060491 + ......................................................................................| + Total time spent building PT1: 0.868849 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019551 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 1.074782 seconds (108.73 k allocations: 1015.131 MiB, 39.71% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43012238 -11.38212519* -11.37942743 -11.37090610* -11.37087743* -11.37082025* -11.36716444 -11.36060518* R: 2.9e-07* 3.4e-07* 1.4e-04 5.5e-07* 1.6e-05 1.0e-06* 2.0e-06* 6.1e-07* 7.6e-05 1.4e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43012252 -11.38212519* -11.37942743 -11.37090610* -11.37087743* -11.37082025* -11.36716451 -11.36060518* R: 4.3e-08* 7.8e-08* 4.5e-05 6.6e-07* 1.9e-05 1.3e-06* 1.9e-06* 2.7e-07* 6.0e-05 2.4e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43012252 -11.38212519* -11.37942743* -11.37090610* -11.37087743* -11.37082025* -11.36716453 -11.36060518* R: 9.1e-09* 2.8e-08* 1.9e-05 4.2e-07* 6.6e-06* 6.3e-07* 1.3e-06* 1.3e-07* 3.8e-05 2.0e-06* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43012252* -11.38212519* -11.37942743* -11.37090610* -11.37087743* -11.37082025* -11.36716453 -11.36060518* R: 3.1e-09* 1.1e-08* 6.3e-06* 2.0e-07* 3.3e-06* 3.9e-07* 6.2e-07* 8.9e-08* 1.8e-05 1.2e-06* LinDep: 3.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43012252* -11.38212519* -11.37942743* -11.37090610* -11.37087743* -11.37082025* -11.36716453* -11.36060518* R: 1.1e-09* 4.2e-09* 2.2e-06* 8.0e-08* 2.1e-06* 2.3e-07* 3.1e-07* 5.2e-08* 9.3e-06* 6.0e-07* LinDep: 1.1e-15* + Diagonalization time: 1.825796 seconds + Compute : 0.129386 seconds (49.45 k allocations: 154.526 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43012252 1.99999940 + 4 -11.38212519 2.00000002 + 5 -11.37942743 0.00002683 + 6 -11.37090610 0.00358161 + 7 -11.37087743 2.00005118 + 8 -11.37082025 5.99646957 + 9 -11.36716453 1.99999997 + 10 -11.36060518 2.00000003 + ==================================================================| + E(Reference): -11.53111507 -11.45094811 -11.42991184 -11.38212245 -11.37942344 -11.37090306 -11.37087405 -11.37081746 -11.36709325 -11.36060218 + E(PT2): -11.53111599 -11.45094939 -11.43019963 -11.38212492 -11.37942804 -11.37090587 -11.37087729 -11.37082001 -11.36722132 -11.36060491 + E(BST): -11.53111607 -11.45094951 -11.43012252 -11.38212519 -11.37942743 -11.37090610 -11.37087743 -11.37082025 -11.36716453 -11.36060518 + + + + + =================================================================== + BST Iteration: 94 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222110 seconds (242.25 k allocations: 122.316 MiB) + Compute : 0.010472 seconds (43.52 k allocations: 12.120 MiB) + Root Energy S2 + 1 -11.53111507 0.00000095 + 2 -11.45094811 2.00000024 + 3 -11.43012045 1.99999964 + 4 -11.38212246 2.00000013 + 5 -11.37942433 0.00003003 + 6 -11.37090313 0.00358851 + 7 -11.37087420 2.00005243 + 8 -11.37081750 5.99646384 + 9 -11.36716158 2.00000010 + 10 -11.36060220 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.373966 seconds (662.37 k allocations: 1.316 GiB, 11.40% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.399117 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.399117 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.627204 seconds 6.47e-01 Gb + Compute : 0.004421 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00028637 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000461 + State 6: E(PT2) corr: -0.00000280 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000254 + State 9: E(PT2) corr: -0.00012724 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094811 -11.45094939 + 3 -11.43012045 -11.43040681 + 4 -11.38212246 -11.38212493 + 5 -11.37942433 -11.37942894 + 6 -11.37090313 -11.37090594 + 7 -11.37087420 -11.37087744 + 8 -11.37081750 -11.37082004 + 9 -11.36716158 -11.36728883 + 10 -11.36060220 -11.36060493 + ......................................................................................| + Total time spent building PT1: 0.880574 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017692 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.676637 seconds (107.03 k allocations: 1021.075 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43032955 -11.38212520* -11.37942832 -11.37090617* -11.37087758* -11.37082028* -11.36723232 -11.36060520* R: 3.1e-07* 3.6e-07* 1.5e-04 5.5e-07* 1.6e-05 1.1e-06* 1.9e-06* 6.7e-07* 7.0e-05 1.4e-06* LinDep: 7.8e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43032971 -11.38212520* -11.37942833 -11.37090617* -11.37087758* -11.37082028* -11.36723238 -11.36060520* R: 4.6e-08* 7.9e-08* 4.6e-05 6.5e-07* 1.9e-05 1.3e-06* 2.0e-06* 2.8e-07* 6.0e-05 2.4e-06* LinDep: 1.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43032971 -11.38212520* -11.37942833* -11.37090617* -11.37087758* -11.37082028* -11.36723239 -11.36060520* R: 9.5e-09* 2.6e-08* 2.1e-05 4.1e-07* 6.3e-06* 6.1e-07* 1.2e-06* 1.3e-07* 3.4e-05 2.0e-06* LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43032971* -11.38212520* -11.37942833* -11.37090617* -11.37087758* -11.37082028* -11.36723240 -11.36060520* R: 3.2e-09* 1.0e-08* 7.1e-06* 2.2e-07* 3.0e-06* 3.7e-07* 7.0e-07* 8.5e-08* 2.0e-05 1.4e-06* LinDep: 2.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43032971* -11.38212520* -11.37942833* -11.37090617* -11.37087758* -11.37082028* -11.36723240* -11.36060520* R: 1.2e-09* 4.6e-09* 1.8e-06* 6.5e-08* 2.0e-06* 2.2e-07* 2.7e-07* 5.4e-08* 8.5e-06* 5.1e-07* LinDep: 4.4e-15* + Diagonalization time: 1.988688 seconds + Compute : 0.124439 seconds (50.15 k allocations: 154.549 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43032971 1.99999940 + 4 -11.38212520 2.00000002 + 5 -11.37942833 0.00002685 + 6 -11.37090617 0.00343410 + 7 -11.37087758 2.00005000 + 8 -11.37082028 5.99661612 + 9 -11.36723240 1.99999997 + 10 -11.36060520 2.00000002 + ==================================================================| + E(Reference): -11.53111507 -11.45094811 -11.43012045 -11.38212246 -11.37942433 -11.37090313 -11.37087420 -11.37081750 -11.36716158 -11.36060220 + E(PT2): -11.53111599 -11.45094939 -11.43040681 -11.38212493 -11.37942894 -11.37090594 -11.37087744 -11.37082004 -11.36728883 -11.36060493 + E(BST): -11.53111607 -11.45094951 -11.43032971 -11.38212520 -11.37942833 -11.37090617 -11.37087758 -11.37082028 -11.36723240 -11.36060520 + + + + + =================================================================== + BST Iteration: 95 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223096 seconds (241.79 k allocations: 88.645 MiB) + Compute : 0.010278 seconds (43.57 k allocations: 12.121 MiB) + Root Energy S2 + 1 -11.53111507 0.00000095 + 2 -11.45094811 2.00000024 + 3 -11.43032764 1.99999964 + 4 -11.38212246 2.00000013 + 5 -11.37942523 0.00003005 + 6 -11.37090320 0.00344099 + 7 -11.37087435 2.00005125 + 8 -11.37081754 5.99661040 + 9 -11.36722946 2.00000010 + 10 -11.36060222 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.251898 seconds (662.80 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.279205 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.279205 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 1.233433 seconds 6.47e-01 Gb + Compute : 0.004272 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00028501 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000462 + State 6: E(PT2) corr: -0.00000281 + State 7: E(PT2) corr: -0.00000326 + State 8: E(PT2) corr: -0.00000254 + State 9: E(PT2) corr: -0.00012643 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094811 -11.45094939 + 3 -11.43032764 -11.43061265 + 4 -11.38212246 -11.38212493 + 5 -11.37942523 -11.37942984 + 6 -11.37090320 -11.37090601 + 7 -11.37087435 -11.37087761 + 8 -11.37081754 -11.37082008 + 9 -11.36722946 -11.36735589 + 10 -11.36060222 -11.36060495 + ......................................................................................| + Total time spent building PT1: 1.486543 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017369 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.676301 seconds (101.55 k allocations: 942.365 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43053539 -11.38212520* -11.37942923 -11.37090624 -11.37087774 -11.37082032* -11.36729974 -11.36060522* R: 3.0e-07* 3.6e-07* 1.4e-04 5.9e-07* 1.6e-05 1.2e-05 1.5e-05 9.2e-06* 7.2e-05 1.3e-06* LinDep: 3.0e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43053554 -11.38212520* -11.37942923 -11.37090624* -11.37087774* -11.37082032* -11.36729981 -11.36060522* R: 5.0e-08* 8.2e-08* 4.4e-05 6.5e-07* 1.8e-05 3.8e-06* 4.8e-06* 2.8e-06* 5.9e-05 2.4e-06* LinDep: 1.9e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43053554 -11.38212520* -11.37942923* -11.37090624* -11.37087774* -11.37082032* -11.36729982 -11.36060522* R: 1.2e-08* 2.7e-08* 1.8e-05 4.0e-07* 6.2e-06* 2.3e-06* 3.1e-06* 1.8e-06* 3.6e-05 1.9e-06* LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43053554* -11.38212520* -11.37942923* -11.37090624* -11.37087774* -11.37082032* -11.36729982 -11.36060522* R: 3.8e-09* 1.1e-08* 6.5e-06* 2.1e-07* 3.0e-06* 9.5e-07* 1.3e-06* 7.0e-07* 1.9e-05 1.3e-06* LinDep: 3.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43053555* -11.38212520* -11.37942923* -11.37090624* -11.37087774* -11.37082032* -11.36729982* -11.36060522* R: 1.3e-09* 4.4e-09* 2.2e-06* 8.5e-08* 2.2e-06* 5.7e-07* 7.1e-07* 4.1e-07* 8.8e-06* 6.1e-07* LinDep: 2.4e-15* + Diagonalization time: 1.824367 seconds + Compute : 0.131217 seconds (49.78 k allocations: 154.306 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43053555 1.99999940 + 4 -11.38212520 2.00000002 + 5 -11.37942923 0.00002711 + 6 -11.37090624 0.00326604 + 7 -11.37087774 2.00004862 + 8 -11.37082032 5.99678281 + 9 -11.36729982 1.99999997 + 10 -11.36060522 2.00000002 + ==================================================================| + E(Reference): -11.53111507 -11.45094811 -11.43032764 -11.38212246 -11.37942523 -11.37090320 -11.37087435 -11.37081754 -11.36722946 -11.36060222 + E(PT2): -11.53111599 -11.45094939 -11.43061265 -11.38212493 -11.37942984 -11.37090601 -11.37087761 -11.37082008 -11.36735589 -11.36060495 + E(BST): -11.53111607 -11.45094951 -11.43053555 -11.38212520 -11.37942923 -11.37090624 -11.37087774 -11.37082032 -11.36729982 -11.36060522 + + + + + =================================================================== + BST Iteration: 96 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222542 seconds (243.68 k allocations: 122.365 MiB) + Compute : 0.010300 seconds (43.53 k allocations: 12.119 MiB) + Root Energy S2 + 1 -11.53111507 0.00000094 + 2 -11.45094811 2.00000024 + 3 -11.43053348 1.99999964 + 4 -11.38212247 2.00000013 + 5 -11.37942613 0.00003031 + 6 -11.37090327 0.00327291 + 7 -11.37087451 2.00004987 + 8 -11.37081758 5.99677707 + 9 -11.36729688 2.00000010 + 10 -11.36060224 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.365150 seconds (662.93 k allocations: 1.316 GiB, 12.28% gc time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.389690 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.389690 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.631447 seconds 6.47e-01 Gb + Compute : 0.004339 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00028359 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000463 + State 6: E(PT2) corr: -0.00000280 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000254 + State 9: E(PT2) corr: -0.00012563 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111507 -11.53111599 + 2 -11.45094811 -11.45094939 + 3 -11.43053348 -11.43081707 + 4 -11.38212247 -11.38212494 + 5 -11.37942613 -11.37943076 + 6 -11.37090327 -11.37090607 + 7 -11.37087451 -11.37087775 + 8 -11.37081758 -11.37082011 + 9 -11.36729688 -11.36742251 + 10 -11.36060224 -11.36060497 + ......................................................................................| + Total time spent building PT1: 0.886556 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017470 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.848463 seconds (107.01 k allocations: 1021.078 MiB, 20.81% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43073981 -11.38212521* -11.37943013 -11.37090631* -11.37087789* -11.37082035* -11.36736672 -11.36060523* R: 3.1e-07* 3.6e-07* 1.5e-04 5.5e-07* 1.6e-05 2.9e-06* 3.9e-06* 2.1e-06* 6.9e-05 1.4e-06* LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43073997 -11.38212521* -11.37943014 -11.37090631* -11.37087789* -11.37082035* -11.36736679 -11.36060524* R: 4.6e-08* 7.8e-08* 4.5e-05 6.3e-07* 2.0e-05 1.6e-06* 2.2e-06* 6.8e-07* 5.9e-05 2.3e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43073998 -11.38212521* -11.37943014* -11.37090631* -11.37087789* -11.37082035* -11.36736680 -11.36060524* R: 1.0e-08* 2.6e-08* 2.1e-05 4.2e-07* 6.4e-06* 7.3e-07* 1.3e-06* 3.0e-07* 3.5e-05 2.0e-06* LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43073998* -11.38212521* -11.37943014* -11.37090631* -11.37087789* -11.37082035* -11.36736680 -11.36060524* R: 3.4e-09* 9.8e-09* 7.0e-06* 2.2e-07* 3.0e-06* 5.1e-07* 8.6e-07* 2.8e-07* 1.9e-05 1.4e-06* LinDep: 4.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43073998* -11.38212521* -11.37943014* -11.37090631* -11.37087789* -11.37082035* -11.36736680* -11.36060524* R: 1.2e-09* 4.3e-09* 2.2e-06* 7.7e-08* 2.1e-06* 2.6e-07* 3.5e-07* 1.3e-07* 8.9e-06* 5.9e-07* LinDep: 4.0e-15* + Diagonalization time: 1.816249 seconds + Compute : 0.125510 seconds (50.05 k allocations: 154.317 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43073998 1.99999941 + 4 -11.38212521 2.00000002 + 5 -11.37943014 0.00002725 + 6 -11.37090631 0.00310709 + 7 -11.37087789 2.00004741 + 8 -11.37082035 5.99694067 + 9 -11.36736680 1.99999997 + 10 -11.36060524 2.00000002 + ==================================================================| + E(Reference): -11.53111507 -11.45094811 -11.43053348 -11.38212247 -11.37942613 -11.37090327 -11.37087451 -11.37081758 -11.36729688 -11.36060224 + E(PT2): -11.53111599 -11.45094939 -11.43081707 -11.38212494 -11.37943076 -11.37090607 -11.37087775 -11.37082011 -11.36742251 -11.36060497 + E(BST): -11.53111607 -11.45094951 -11.43073998 -11.38212521 -11.37943014 -11.37090631 -11.37087789 -11.37082035 -11.36736680 -11.36060524 + + + + + =================================================================== + BST Iteration: 97 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226609 seconds (243.14 k allocations: 122.338 MiB) + Compute : 0.010165 seconds (43.64 k allocations: 12.125 MiB) + Root Energy S2 + 1 -11.53111508 0.00000095 + 2 -11.45094811 2.00000024 + 3 -11.43073791 1.99999965 + 4 -11.38212247 2.00000013 + 5 -11.37942703 0.00003045 + 6 -11.37090334 0.00311397 + 7 -11.37087466 2.00004867 + 8 -11.37081761 5.99693494 + 9 -11.36736387 2.00000010 + 10 -11.36060225 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.708128 seconds (662.88 k allocations: 1.316 GiB, 25.19% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.805046 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.805046 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.610289 seconds 6.47e-01 Gb + Compute : 0.004331 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00028224 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000464 + State 6: E(PT2) corr: -0.00000279 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000253 + State 9: E(PT2) corr: -0.00012483 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094811 -11.45094939 + 3 -11.43073791 -11.43102015 + 4 -11.38212247 -11.38212494 + 5 -11.37942703 -11.37943167 + 6 -11.37090334 -11.37090613 + 7 -11.37087466 -11.37087789 + 8 -11.37081761 -11.37082014 + 9 -11.36736387 -11.36748870 + 10 -11.36060225 -11.36060498 + ......................................................................................| + Total time spent building PT1: 0.993506 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018639 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.693370 seconds (105.43 k allocations: 1021.054 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43094292 -11.38212522* -11.37943104 -11.37090637* -11.37087804* -11.37082038* -11.36743327 -11.36060525* R: 2.9e-07* 3.4e-07* 1.4e-04 5.3e-07* 1.6e-05 1.6e-06* 2.6e-06* 1.1e-06* 7.2e-05 1.3e-06* LinDep: 2.7e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43094306 -11.38212522* -11.37943105 -11.37090637* -11.37087804* -11.37082038* -11.36743333 -11.36060525* R: 4.5e-08* 7.5e-08* 4.3e-05 6.3e-07* 1.9e-05 1.4e-06* 2.0e-06* 3.1e-07* 5.7e-05 2.3e-06* LinDep: 7.8e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43094306 -11.38212522* -11.37943105* -11.37090637* -11.37087804* -11.37082038* -11.36743334 -11.36060525* R: 9.7e-09* 2.6e-08* 1.9e-05 4.2e-07* 6.4e-06* 6.6e-07* 1.3e-06* 1.4e-07* 3.7e-05 2.0e-06* LinDep: 5.6e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43094306* -11.38212522* -11.37943105* -11.37090637* -11.37087804* -11.37082038* -11.36743335 -11.36060525* R: 3.2e-09* 1.0e-08* 6.3e-06* 2.0e-07* 2.9e-06* 3.8e-07* 7.0e-07* 1.2e-07* 1.8e-05 1.2e-06* LinDep: 2.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43094307* -11.38212522* -11.37943105* -11.37090637* -11.37087804* -11.37082038* -11.36743335* -11.36060525* R: 1.2e-09* 4.4e-09* 2.1e-06* 7.8e-08* 2.1e-06* 2.3e-07* 3.3e-07* 6.7e-08* 8.6e-06* 6.1e-07* LinDep: 7.7e-15* + Diagonalization time: 1.891253 seconds + Compute : 0.251059 seconds (49.85 k allocations: 154.536 MiB, 64.46% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43094307 1.99999941 + 4 -11.38212522 2.00000002 + 5 -11.37943105 0.00002742 + 6 -11.37090637 0.00298288 + 7 -11.37087804 2.00004653 + 8 -11.37082038 5.99706364 + 9 -11.36743335 1.99999997 + 10 -11.36060525 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.43073791 -11.38212247 -11.37942703 -11.37090334 -11.37087466 -11.37081761 -11.36736387 -11.36060225 + E(PT2): -11.53111599 -11.45094939 -11.43102015 -11.38212494 -11.37943167 -11.37090613 -11.37087789 -11.37082014 -11.36748870 -11.36060498 + E(BST): -11.53111607 -11.45094951 -11.43094307 -11.38212522 -11.37943105 -11.37090637 -11.37087804 -11.37082038 -11.36743335 -11.36060525 + + + + + =================================================================== + BST Iteration: 98 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225755 seconds (243.66 k allocations: 122.369 MiB) + Compute : 0.009968 seconds (43.54 k allocations: 12.121 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094811 2.00000024 + 3 -11.43094100 1.99999965 + 4 -11.38212248 2.00000013 + 5 -11.37942795 0.00003062 + 6 -11.37090340 0.00298976 + 7 -11.37087481 2.00004779 + 8 -11.37081765 5.99705791 + 9 -11.36743042 2.00000010 + 10 -11.36060227 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.208404 seconds (662.97 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.233593 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.233593 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.622515 seconds 6.47e-01 Gb + Compute : 0.004277 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00028082 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000465 + State 6: E(PT2) corr: -0.00000279 + State 7: E(PT2) corr: -0.00000323 + State 8: E(PT2) corr: -0.00000253 + State 9: E(PT2) corr: -0.00012404 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094811 -11.45094939 + 3 -11.43094100 -11.43122182 + 4 -11.38212248 -11.38212495 + 5 -11.37942795 -11.37943259 + 6 -11.37090340 -11.37090619 + 7 -11.37087481 -11.37087804 + 8 -11.37081765 -11.37082017 + 9 -11.36743042 -11.36755446 + 10 -11.36060227 -11.36060500 + ......................................................................................| + Total time spent building PT1: 0.879852 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017369 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 1.185765 seconds (105.96 k allocations: 1021.033 MiB, 47.07% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43114460 -11.38212522* -11.37943196 -11.37090643* -11.37087818* -11.37082042* -11.36749939 -11.36060527* R: 3.1e-07* 3.7e-07* 1.5e-04 5.3e-07* 1.6e-05 1.2e-06* 2.1e-06* 8.0e-07* 6.8e-05 1.3e-06* LinDep: 1.0e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43114475 -11.38212522* -11.37943196 -11.37090643* -11.37087818* -11.37082042* -11.36749945 -11.36060527* R: 4.7e-08* 8.0e-08* 4.4e-05 6.2e-07* 1.9e-05 1.4e-06* 2.0e-06* 2.9e-07* 5.7e-05 2.3e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43114476 -11.38212522* -11.37943196* -11.37090643* -11.37087818* -11.37082042* -11.36749946 -11.36060527* R: 1.0e-08* 2.7e-08* 2.0e-05 4.1e-07* 6.3e-06* 6.5e-07* 1.3e-06* 1.3e-07* 3.5e-05 2.0e-06* LinDep: 1.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43114476* -11.38212522* -11.37943196* -11.37090643* -11.37087818* -11.37082042* -11.36749946 -11.36060527* R: 3.3e-09* 1.0e-08* 6.8e-06* 2.1e-07* 3.0e-06* 3.7e-07* 7.1e-07* 9.7e-08* 1.8e-05 1.3e-06* LinDep: 1.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43114476* -11.38212522* -11.37943196* -11.37090643* -11.37087818* -11.37082042* -11.36749946* -11.36060527* R: 1.2e-09* 4.3e-09* 2.0e-06* 7.3e-08* 2.2e-06* 2.3e-07* 3.1e-07* 5.4e-08* 8.7e-06* 5.7e-07* LinDep: 2.7e-15* + Diagonalization time: 1.900585 seconds + Compute : 0.115176 seconds (47.58 k allocations: 119.278 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43114476 1.99999941 + 4 -11.38212522 2.00000002 + 5 -11.37943196 0.00002758 + 6 -11.37090643 0.00285638 + 7 -11.37087818 2.00004539 + 8 -11.37082042 5.99718928 + 9 -11.36749946 1.99999997 + 10 -11.36060527 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.43094100 -11.38212248 -11.37942795 -11.37090340 -11.37087481 -11.37081765 -11.36743042 -11.36060227 + E(PT2): -11.53111599 -11.45094939 -11.43122182 -11.38212495 -11.37943259 -11.37090619 -11.37087804 -11.37082017 -11.36755446 -11.36060500 + E(BST): -11.53111607 -11.45094951 -11.43114476 -11.38212522 -11.37943196 -11.37090643 -11.37087818 -11.37082042 -11.36749946 -11.36060527 + + + + + =================================================================== + BST Iteration: 99 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.235640 seconds (244.19 k allocations: 122.381 MiB) + Compute : 0.010299 seconds (43.60 k allocations: 12.123 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094811 2.00000024 + 3 -11.43114270 1.99999965 + 4 -11.38212249 2.00000013 + 5 -11.37942886 0.00003078 + 6 -11.37090346 0.00286325 + 7 -11.37087495 2.00004664 + 8 -11.37081768 5.99718356 + 9 -11.36749654 2.00000011 + 10 -11.36060229 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.419972 seconds (662.87 k allocations: 1.316 GiB, 11.92% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.457452 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.457452 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.613709 seconds 6.47e-01 Gb + Compute : 0.004295 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00027947 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000466 + State 6: E(PT2) corr: -0.00000278 + State 7: E(PT2) corr: -0.00000323 + State 8: E(PT2) corr: -0.00000252 + State 9: E(PT2) corr: -0.00012326 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094811 -11.45094939 + 3 -11.43114270 -11.43142217 + 4 -11.38212249 -11.38212495 + 5 -11.37942886 -11.37943352 + 6 -11.37090346 -11.37090625 + 7 -11.37087495 -11.37087818 + 8 -11.37081768 -11.37082020 + 9 -11.36749654 -11.36761980 + 10 -11.36060229 -11.36060502 + ......................................................................................| + Total time spent building PT1: 0.855571 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017242 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.683177 seconds (105.96 k allocations: 1021.027 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43134499 -11.38212523* -11.37943288 -11.37090649* -11.37087833* -11.37082045* -11.36756508 -11.36060529* R: 3.0e-07* 3.5e-07* 1.3e-04 5.3e-07* 1.6e-05 1.1e-06* 2.1e-06* 6.4e-07* 7.1e-05 1.3e-06* LinDep: 2.6e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43134512 -11.38212523* -11.37943288 -11.37090649* -11.37087833* -11.37082045* -11.36756514 -11.36060529* R: 4.5e-08* 7.6e-08* 4.2e-05 6.2e-07* 2.0e-05 1.4e-06* 2.0e-06* 2.5e-07* 5.6e-05 2.2e-06* LinDep: 2.1e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43134512 -11.38212523* -11.37943289* -11.37090649* -11.37087833* -11.37082045* -11.36756515 -11.36060529* R: 9.7e-09* 2.6e-08* 1.9e-05 4.2e-07* 6.8e-06* 7.0e-07* 1.4e-06* 1.2e-07* 3.7e-05 2.0e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43134512* -11.38212523* -11.37943289* -11.37090649* -11.37087833* -11.37082045* -11.36756516 -11.36060529* R: 3.2e-09* 1.0e-08* 6.3e-06* 2.0e-07* 3.0e-06* 3.6e-07* 7.1e-07* 8.9e-08* 1.9e-05 1.3e-06* LinDep: 1.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43134512* -11.38212523* -11.37943289* -11.37090649* -11.37087833* -11.37082045* -11.36756516* -11.36060529* R: 1.2e-09* 4.3e-09* 2.0e-06* 7.5e-08* 2.1e-06* 2.2e-07* 3.1e-07* 5.1e-08* 8.5e-06* 5.8e-07* LinDep: 1.3e-15* + Diagonalization time: 2.196097 seconds + Compute : 0.140901 seconds (49.64 k allocations: 154.535 MiB, 44.53% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43134512 1.99999941 + 4 -11.38212523 2.00000002 + 5 -11.37943289 0.00002775 + 6 -11.37090649 0.00274402 + 7 -11.37087833 2.00004458 + 8 -11.37082045 5.99730050 + 9 -11.36756516 1.99999997 + 10 -11.36060529 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.43114270 -11.38212249 -11.37942886 -11.37090346 -11.37087495 -11.37081768 -11.36749654 -11.36060229 + E(PT2): -11.53111599 -11.45094939 -11.43142217 -11.38212495 -11.37943352 -11.37090625 -11.37087818 -11.37082020 -11.36761980 -11.36060502 + E(BST): -11.53111607 -11.45094951 -11.43134512 -11.38212523 -11.37943289 -11.37090649 -11.37087833 -11.37082045 -11.36756516 -11.36060529 + + + + + =================================================================== + BST Iteration: 100 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.428423 seconds (243.59 k allocations: 122.361 MiB, 45.45% gc time) + Compute : 0.010257 seconds (43.62 k allocations: 12.123 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094811 2.00000025 + 3 -11.43134307 1.99999966 + 4 -11.38212249 2.00000013 + 5 -11.37942978 0.00003094 + 6 -11.37090352 0.00275089 + 7 -11.37087509 2.00004584 + 8 -11.37081771 5.99729479 + 9 -11.36756224 2.00000011 + 10 -11.36060231 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.357794 seconds (662.84 k allocations: 1.316 GiB) + Now collect thread results : 0.000013 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.404422 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.404422 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.646594 seconds 6.47e-01 Gb + Compute : 0.004305 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00027805 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000467 + State 6: E(PT2) corr: -0.00000278 + State 7: E(PT2) corr: -0.00000323 + State 8: E(PT2) corr: -0.00000252 + State 9: E(PT2) corr: -0.00012250 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094811 -11.45094940 + 3 -11.43134307 -11.43162112 + 4 -11.38212249 -11.38212496 + 5 -11.37942978 -11.37943445 + 6 -11.37090352 -11.37090630 + 7 -11.37087509 -11.37087833 + 8 -11.37081771 -11.37082023 + 9 -11.36756224 -11.36768473 + 10 -11.36060231 -11.36060504 + ......................................................................................| + Total time spent building PT1: 1.013196 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018494 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.867641 seconds (106.82 k allocations: 1021.070 MiB, 18.65% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43154395 -11.38212523* -11.37943381 -11.37090654* -11.37087847* -11.37082048* -11.36763037 -11.36060531* R: 3.1e-07* 3.6e-07* 1.4e-04 5.2e-07* 1.6e-05 1.1e-06* 2.1e-06* 6.5e-07* 6.8e-05 1.3e-06* LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43154410 -11.38212523* -11.37943381 -11.37090654* -11.37087847* -11.37082048* -11.36763043 -11.36060531* R: 4.6e-08* 8.0e-08* 4.3e-05 6.2e-07* 1.9e-05 1.3e-06* 2.0e-06* 2.5e-07* 5.7e-05 2.2e-06* LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43154411 -11.38212523* -11.37943381* -11.37090654* -11.37087847* -11.37082048* -11.36763044 -11.36060531* R: 9.6e-09* 2.7e-08* 1.9e-05 4.1e-07* 6.4e-06* 6.6e-07* 1.3e-06* 1.3e-07* 3.5e-05 1.9e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43154411* -11.38212523* -11.37943381* -11.37090654* -11.37087847* -11.37082048* -11.36763044 -11.36060531* R: 3.2e-09* 1.0e-08* 6.8e-06* 2.2e-07* 2.9e-06* 3.4e-07* 7.6e-07* 8.2e-08* 2.0e-05 1.4e-06* LinDep: 7.8e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43154411* -11.38212523* -11.37943381* -11.37090654* -11.37087847* -11.37082048* -11.36763045* -11.36060531* R: 1.2e-09* 4.3e-09* 1.9e-06* 7.1e-08* 2.2e-06* 2.3e-07* 3.0e-07* 5.0e-08* 8.0e-06* 5.5e-07* LinDep: 2.2e-16* + Diagonalization time: 1.863081 seconds + Compute : 0.124686 seconds (50.06 k allocations: 154.546 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43154411 1.99999942 + 4 -11.38212523 2.00000002 + 5 -11.37943381 0.00002792 + 6 -11.37090654 0.00260826 + 7 -11.37087847 2.00004363 + 8 -11.37082048 5.99743533 + 9 -11.36763045 1.99999997 + 10 -11.36060531 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.43134307 -11.38212249 -11.37942978 -11.37090352 -11.37087509 -11.37081771 -11.36756224 -11.36060231 + E(PT2): -11.53111599 -11.45094940 -11.43162112 -11.38212496 -11.37943445 -11.37090630 -11.37087833 -11.37082023 -11.36768473 -11.36060504 + E(BST): -11.53111607 -11.45094951 -11.43154411 -11.38212523 -11.37943381 -11.37090654 -11.37087847 -11.37082048 -11.36763045 -11.36060531 + + + + + =================================================================== + BST Iteration: 101 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228195 seconds (238.31 k allocations: 67.147 MiB) + Compute : 0.010421 seconds (43.60 k allocations: 12.123 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094811 2.00000025 + 3 -11.43154206 1.99999966 + 4 -11.38212250 2.00000012 + 5 -11.37943071 0.00003112 + 6 -11.37090358 0.00261512 + 7 -11.37087524 2.00004488 + 8 -11.37081775 5.99742964 + 9 -11.36762753 2.00000011 + 10 -11.36060233 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.675220 seconds (662.73 k allocations: 1.316 GiB, 24.59% gc time) + Now collect thread results : 0.000014 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.699610 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.699610 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.613638 seconds 6.50e-01 Gb + Compute : 0.004276 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00027670 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000468 + State 6: E(PT2) corr: -0.00000278 + State 7: E(PT2) corr: -0.00000323 + State 8: E(PT2) corr: -0.00000251 + State 9: E(PT2) corr: -0.00012174 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094811 -11.45094940 + 3 -11.43154206 -11.43181875 + 4 -11.38212250 -11.38212496 + 5 -11.37943071 -11.37943539 + 6 -11.37090358 -11.37090636 + 7 -11.37087524 -11.37087847 + 8 -11.37081775 -11.37082026 + 9 -11.36762753 -11.36774926 + 10 -11.36060233 -11.36060506 + ......................................................................................| + Total time spent building PT1: 0.857709 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017832 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.671682 seconds (104.45 k allocations: 1020.998 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43174162 -11.38212524* -11.37943474 -11.37090660* -11.37087862* -11.37082050* -11.36769525 -11.36060533* R: 3.1e-07* 3.5e-07* 1.3e-04 5.2e-07* 1.6e-05 1.1e-06* 2.1e-06* 6.2e-07* 7.0e-05 1.3e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43174175 -11.38212524* -11.37943474 -11.37090660* -11.37087862* -11.37082050* -11.36769531 -11.36060533* R: 4.6e-08* 7.7e-08* 4.1e-05 6.0e-07* 2.0e-05 1.4e-06* 1.9e-06* 2.3e-07* 5.3e-05 2.1e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43174176 -11.38212524* -11.37943474* -11.37090660* -11.37087862* -11.37082050* -11.36769532 -11.36060533* R: 9.5e-09* 2.5e-08* 1.8e-05 4.2e-07* 6.9e-06* 7.0e-07* 1.4e-06* 1.3e-07* 3.7e-05 2.0e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43174176* -11.38212524* -11.37943474* -11.37090660* -11.37087862* -11.37082050* -11.36769533 -11.36060533* R: 3.2e-09* 9.8e-09* 6.3e-06* 2.1e-07* 3.0e-06* 3.5e-07* 7.4e-07* 8.5e-08* 1.9e-05 1.3e-06* LinDep: 1.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43174176* -11.38212524* -11.37943474* -11.37090660* -11.37087862* -11.37082050* -11.36769533* -11.36060533* R: 1.2e-09* 4.4e-09* 1.9e-06* 7.1e-08* 2.1e-06* 2.3e-07* 2.9e-07* 4.8e-08* 7.7e-06* 5.6e-07* LinDep: 2.2e-16* + Diagonalization time: 1.983158 seconds + Compute : 0.124100 seconds (49.32 k allocations: 154.518 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43174176 1.99999942 + 4 -11.38212524 2.00000002 + 5 -11.37943474 0.00002809 + 6 -11.37090660 0.00250475 + 7 -11.37087862 2.00004270 + 8 -11.37082050 5.99753794 + 9 -11.36769533 1.99999997 + 10 -11.36060533 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.43154206 -11.38212250 -11.37943071 -11.37090358 -11.37087524 -11.37081775 -11.36762753 -11.36060233 + E(PT2): -11.53111599 -11.45094940 -11.43181875 -11.38212496 -11.37943539 -11.37090636 -11.37087847 -11.37082026 -11.36774926 -11.36060506 + E(BST): -11.53111607 -11.45094951 -11.43174176 -11.38212524 -11.37943474 -11.37090660 -11.37087862 -11.37082050 -11.36769533 -11.36060533 + + + + + =================================================================== + BST Iteration: 102 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222262 seconds (242.91 k allocations: 122.320 MiB) + Compute : 0.010161 seconds (43.51 k allocations: 12.117 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094811 2.00000025 + 3 -11.43173971 1.99999966 + 4 -11.38212250 2.00000012 + 5 -11.37943164 0.00003128 + 6 -11.37090364 0.00251160 + 7 -11.37087538 2.00004396 + 8 -11.37081778 5.99753225 + 9 -11.36769241 2.00000011 + 10 -11.36060235 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.216500 seconds (662.75 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.240900 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.240900 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.949047 seconds 6.47e-01 Gb + Compute : 0.004310 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00027530 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000469 + State 6: E(PT2) corr: -0.00000277 + State 7: E(PT2) corr: -0.00000323 + State 8: E(PT2) corr: -0.00000251 + State 9: E(PT2) corr: -0.00012100 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094811 -11.45094940 + 3 -11.43173971 -11.43201501 + 4 -11.38212250 -11.38212497 + 5 -11.37943164 -11.37943633 + 6 -11.37090364 -11.37090641 + 7 -11.37087538 -11.37087862 + 8 -11.37081778 -11.37082029 + 9 -11.36769241 -11.36781341 + 10 -11.36060235 -11.36060507 + ......................................................................................| + Total time spent building PT1: 1.386372 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.025791 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.710572 seconds (104.78 k allocations: 1020.994 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43193791 -11.38212524* -11.37943567 -11.37090665* -11.37087876* -11.37082053* -11.36775974 -11.36060534* R: 3.1e-07* 3.7e-07* 1.4e-04 5.2e-07* 1.6e-05 1.1e-06* 2.1e-06* 6.6e-07* 6.8e-05 1.3e-06* LinDep: 2.7e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43193805 -11.38212524* -11.37943568 -11.37090665* -11.37087876* -11.37082053* -11.36775980 -11.36060534* R: 4.7e-08* 8.2e-08* 4.1e-05 5.9e-07* 1.9e-05 1.4e-06* 1.9e-06* 2.4e-07* 5.2e-05 2.1e-06* LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43193805 -11.38212524* -11.37943568* -11.37090665* -11.37087876* -11.37082053* -11.36775981 -11.36060534* R: 9.8e-09* 2.8e-08* 1.9e-05 4.1e-07* 6.6e-06* 6.7e-07* 1.4e-06* 1.2e-07* 3.6e-05 2.0e-06* LinDep: 1.3e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43193805* -11.38212524* -11.37943568* -11.37090665* -11.37087876* -11.37082053* -11.36775982 -11.36060534* R: 3.3e-09* 1.1e-08* 6.4e-06* 2.1e-07* 3.0e-06* 3.5e-07* 7.4e-07* 8.0e-08* 1.8e-05 1.3e-06* LinDep: 2.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43193805* -11.38212524* -11.37943568* -11.37090665* -11.37087876* -11.37082053* -11.36775982* -11.36060534* R: 1.2e-09* 4.3e-09* 1.9e-06* 7.0e-08* 2.2e-06* 2.3e-07* 3.0e-07* 4.8e-08* 7.9e-06* 5.4e-07* LinDep: 1.7e-15* + Diagonalization time: 1.837124 seconds + Compute : 0.127093 seconds (49.51 k allocations: 154.526 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43193805 1.99999942 + 4 -11.38212524 2.00000002 + 5 -11.37943568 0.00002826 + 6 -11.37090665 0.00240131 + 7 -11.37087876 2.00004160 + 8 -11.37082053 5.99764069 + 9 -11.36775982 1.99999998 + 10 -11.36060534 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.43173971 -11.38212250 -11.37943164 -11.37090364 -11.37087538 -11.37081778 -11.36769241 -11.36060235 + E(PT2): -11.53111599 -11.45094940 -11.43201501 -11.38212497 -11.37943633 -11.37090641 -11.37087862 -11.37082029 -11.36781341 -11.36060507 + E(BST): -11.53111607 -11.45094951 -11.43193805 -11.38212524 -11.37943568 -11.37090665 -11.37087876 -11.37082053 -11.36775982 -11.36060534 + + + + + =================================================================== + BST Iteration: 103 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.227056 seconds (243.97 k allocations: 122.377 MiB) + Compute : 0.010145 seconds (43.12 k allocations: 10.775 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094811 2.00000025 + 3 -11.43193601 1.99999967 + 4 -11.38212251 2.00000012 + 5 -11.37943258 0.00003145 + 6 -11.37090370 0.00240815 + 7 -11.37087553 2.00004285 + 8 -11.37081781 5.99763500 + 9 -11.36775690 2.00000011 + 10 -11.36060236 2.00000012 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.363534 seconds (662.41 k allocations: 1.316 GiB, 11.53% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.388827 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.388827 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.617784 seconds 6.47e-01 Gb + Compute : 0.004573 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00027392 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000470 + State 6: E(PT2) corr: -0.00000277 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000251 + State 9: E(PT2) corr: -0.00012026 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094811 -11.45094940 + 3 -11.43193601 -11.43220993 + 4 -11.38212251 -11.38212498 + 5 -11.37943258 -11.37943727 + 6 -11.37090370 -11.37090646 + 7 -11.37087553 -11.37087876 + 8 -11.37081781 -11.37082032 + 9 -11.36775690 -11.36787716 + 10 -11.36060236 -11.36060509 + ......................................................................................| + Total time spent building PT1: 0.863285 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018676 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 1.028448 seconds (106.61 k allocations: 1021.058 MiB, 34.23% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094951* -11.43213288 -11.38212525* -11.37943661 -11.37090671* -11.37087891* -11.37082056* -11.36782385 -11.36060536* R: 3.1e-07* 3.6e-07* 1.4e-04 5.2e-07* 1.6e-05 1.1e-06* 2.2e-06* 6.4e-07* 6.9e-05 1.2e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094951* -11.43213301 -11.38212525* -11.37943662 -11.37090671* -11.37087891* -11.37082056* -11.36782390 -11.36060536* R: 4.7e-08* 7.8e-08* 4.1e-05 6.0e-07* 2.0e-05 1.4e-06* 2.0e-06* 2.3e-07* 5.3e-05 2.1e-06* LinDep: 3.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094951* -11.43213301 -11.38212525* -11.37943662* -11.37090671* -11.37087891* -11.37082056* -11.36782391 -11.36060536* R: 9.7e-09* 2.5e-08* 1.8e-05 4.2e-07* 7.0e-06* 7.0e-07* 1.4e-06* 1.2e-07* 3.6e-05 2.0e-06* LinDep: 3.3e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094951* -11.43213301* -11.38212525* -11.37943662* -11.37090671* -11.37087891* -11.37082056* -11.36782392 -11.36060536* R: 3.2e-09* 1.0e-08* 6.0e-06* 2.0e-07* 3.0e-06* 3.6e-07* 7.4e-07* 8.5e-08* 1.8e-05 1.3e-06* LinDep: 6.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094951* -11.43213301* -11.38212525* -11.37943662* -11.37090671* -11.37087891* -11.37082056* -11.36782392* -11.36060536* R: 1.2e-09* 4.5e-09* 1.9e-06* 7.1e-08* 2.1e-06* 2.3e-07* 3.1e-07* 4.9e-08* 7.8e-06* 5.7e-07* LinDep: 5.0e-15* + Diagonalization time: 2.398047 seconds + Compute : 0.102108 seconds (49.44 k allocations: 154.524 MiB, 22.10% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094951 2.00000001 + 3 -11.43213301 1.99999943 + 4 -11.38212525 2.00000002 + 5 -11.37943662 0.00002844 + 6 -11.37090671 0.00228876 + 7 -11.37087891 2.00004092 + 8 -11.37082056 5.99775216 + 9 -11.36782392 1.99999998 + 10 -11.36060536 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094811 -11.43193601 -11.38212251 -11.37943258 -11.37090370 -11.37087553 -11.37081781 -11.36775690 -11.36060236 + E(PT2): -11.53111599 -11.45094940 -11.43220993 -11.38212498 -11.37943727 -11.37090646 -11.37087876 -11.37082032 -11.36787716 -11.36060509 + E(BST): -11.53111607 -11.45094951 -11.43213301 -11.38212525 -11.37943662 -11.37090671 -11.37087891 -11.37082056 -11.36782392 -11.36060536 + + + + + =================================================================== + BST Iteration: 104 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.452604 seconds (243.72 k allocations: 122.365 MiB, 50.49% gc time) + Compute : 0.009990 seconds (43.26 k allocations: 11.539 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43213097 1.99999967 + 4 -11.38212251 2.00000012 + 5 -11.37943352 0.00003163 + 6 -11.37090375 0.00229560 + 7 -11.37087567 2.00004217 + 8 -11.37081784 5.99774649 + 9 -11.36782101 2.00000011 + 10 -11.36060238 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.226612 seconds (662.23 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.251485 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.251485 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.645316 seconds 6.47e-01 Gb + Compute : 0.004331 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00027253 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000471 + State 6: E(PT2) corr: -0.00000276 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000250 + State 9: E(PT2) corr: -0.00011954 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43213097 -11.43240351 + 4 -11.38212251 -11.38212498 + 5 -11.37943352 -11.37943822 + 6 -11.37090375 -11.37090652 + 7 -11.37087567 -11.37087891 + 8 -11.37081784 -11.37082034 + 9 -11.36782101 -11.36794055 + 10 -11.36060238 -11.36060511 + ......................................................................................| + Total time spent building PT1: 0.908953 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017888 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.946416 seconds (106.47 k allocations: 1021.053 MiB, 16.36% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43232649 -11.38212525* -11.37943756 -11.37090676* -11.37087905* -11.37082059* -11.36788758 -11.36060538* R: 3.1e-07* 3.7e-07* 1.4e-04 5.1e-07* 1.6e-05 1.1e-06* 2.2e-06* 6.6e-07* 6.9e-05 1.2e-06* LinDep: 2.0e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43232663 -11.38212525* -11.37943757 -11.37090676* -11.37087905* -11.37082059* -11.36788763 -11.36060538* R: 4.7e-08* 8.1e-08* 4.0e-05 5.8e-07* 2.0e-05 1.4e-06* 2.0e-06* 2.4e-07* 5.1e-05 2.1e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43232663 -11.38212525* -11.37943757* -11.37090676* -11.37087905* -11.37082059* -11.36788764 -11.36060538* R: 9.8e-09* 2.8e-08* 1.8e-05 4.2e-07* 6.7e-06* 6.7e-07* 1.5e-06* 1.2e-07* 3.7e-05 2.0e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43232663* -11.38212525* -11.37943757* -11.37090676* -11.37087905* -11.37082059* -11.36788765 -11.36060538* R: 3.3e-09* 1.1e-08* 6.4e-06* 2.2e-07* 3.1e-06* 3.5e-07* 8.0e-07* 7.8e-08* 1.9e-05 1.4e-06* LinDep: 0.0e+00* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43232663* -11.38212525* -11.37943757* -11.37090676* -11.37087905* -11.37082059* -11.36788765* -11.36060538* R: 1.2e-09* 4.4e-09* 1.9e-06* 7.0e-08* 2.2e-06* 2.3e-07* 3.0e-07* 4.6e-08* 7.5e-06* 5.3e-07* LinDep: 2.4e-15* + Diagonalization time: 1.961165 seconds + Compute : 0.126260 seconds (49.34 k allocations: 154.288 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43232663 1.99999943 + 4 -11.38212525 2.00000002 + 5 -11.37943757 0.00002861 + 6 -11.37090676 0.00219144 + 7 -11.37087905 2.00004008 + 8 -11.37082059 5.99784861 + 9 -11.36788765 1.99999998 + 10 -11.36060538 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43213097 -11.38212251 -11.37943352 -11.37090375 -11.37087567 -11.37081784 -11.36782101 -11.36060238 + E(PT2): -11.53111599 -11.45094940 -11.43240351 -11.38212498 -11.37943822 -11.37090652 -11.37087891 -11.37082034 -11.36794055 -11.36060511 + E(BST): -11.53111607 -11.45094952 -11.43232663 -11.38212525 -11.37943757 -11.37090676 -11.37087905 -11.37082059 -11.36788765 -11.36060538 + + + + + =================================================================== + BST Iteration: 105 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.238435 seconds (243.60 k allocations: 122.363 MiB) + Compute : 0.011411 seconds (43.52 k allocations: 12.119 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43232460 1.99999967 + 4 -11.38212252 2.00000012 + 5 -11.37943446 0.00003179 + 6 -11.37090381 0.00219826 + 7 -11.37087582 2.00004133 + 8 -11.37081787 5.99784294 + 9 -11.36788475 2.00000011 + 10 -11.36060240 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.704716 seconds (662.61 k allocations: 1.316 GiB, 24.58% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.730840 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.730840 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.637957 seconds 5.14e-01 Gb + Compute : 0.004459 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00027116 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000472 + State 6: E(PT2) corr: -0.00000276 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000250 + State 9: E(PT2) corr: -0.00011882 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43232460 -11.43259575 + 4 -11.38212252 -11.38212499 + 5 -11.37943446 -11.37943918 + 6 -11.37090381 -11.37090657 + 7 -11.37087582 -11.37087906 + 8 -11.37081787 -11.37082037 + 9 -11.36788475 -11.36800357 + 10 -11.36060240 -11.36060512 + ......................................................................................| + Total time spent building PT1: 0.918559 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019187 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.695955 seconds (105.63 k allocations: 1021.047 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43251879 -11.38212526* -11.37943851 -11.37090681* -11.37087920* -11.37082061* -11.36795094 -11.36060540* R: 3.0e-07* 3.5e-07* 1.3e-04 5.1e-07* 1.6e-05 1.1e-06* 2.3e-06* 6.2e-07* 6.9e-05 1.2e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43251892 -11.38212526* -11.37943852 -11.37090681* -11.37087920* -11.37082061* -11.36795100 -11.36060540* R: 4.5e-08* 7.7e-08* 3.9e-05 5.7e-07* 2.0e-05 1.4e-06* 1.9e-06* 2.3e-07* 5.0e-05 2.0e-06* LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43251893 -11.38212526* -11.37943852* -11.37090681* -11.37087920* -11.37082061* -11.36795101 -11.36060540* R: 9.6e-09* 2.5e-08* 1.8e-05 4.3e-07* 7.2e-06* 7.1e-07* 1.5e-06* 1.2e-07* 3.8e-05 2.0e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43251893* -11.38212526* -11.37943852* -11.37090681* -11.37087920* -11.37082061* -11.36795102 -11.36060540* R: 3.2e-09* 1.0e-08* 6.2e-06* 2.0e-07* 3.1e-06* 3.6e-07* 7.8e-07* 8.4e-08* 1.8e-05 1.3e-06* LinDep: 1.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43251893* -11.38212526* -11.37943852* -11.37090681* -11.37087920* -11.37082061* -11.36795102* -11.36060540* R: 1.2e-09* 4.6e-09* 1.9e-06* 7.3e-08* 2.2e-06* 2.3e-07* 3.3e-07* 4.9e-08* 7.8e-06* 5.7e-07* LinDep: 1.6e-15* + Diagonalization time: 2.969504 seconds + Compute : 0.147645 seconds (49.08 k allocations: 154.511 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43251893 1.99999943 + 4 -11.38212526 2.00000002 + 5 -11.37943852 0.00002878 + 6 -11.37090681 0.00209718 + 7 -11.37087920 2.00003876 + 8 -11.37082061 5.99794251 + 9 -11.36795102 1.99999998 + 10 -11.36060540 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43232460 -11.38212252 -11.37943446 -11.37090381 -11.37087582 -11.37081787 -11.36788475 -11.36060240 + E(PT2): -11.53111599 -11.45094940 -11.43259575 -11.38212499 -11.37943918 -11.37090657 -11.37087906 -11.37082037 -11.36800357 -11.36060512 + E(BST): -11.53111607 -11.45094952 -11.43251893 -11.38212526 -11.37943852 -11.37090681 -11.37087920 -11.37082061 -11.36795102 -11.36060540 + + + + + =================================================================== + BST Iteration: 106 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.291931 seconds (243.17 k allocations: 122.345 MiB) + Compute : 0.010313 seconds (43.40 k allocations: 12.114 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43251689 1.99999968 + 4 -11.38212252 2.00000012 + 5 -11.37943542 0.00003197 + 6 -11.37090386 0.00210399 + 7 -11.37087597 2.00004001 + 8 -11.37081790 5.99793685 + 9 -11.36794812 2.00000011 + 10 -11.36060242 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.282356 seconds (662.33 k allocations: 1.316 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.307154 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.307154 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.713051 seconds 6.47e-01 Gb + Compute : 0.004404 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00026977 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000473 + State 6: E(PT2) corr: -0.00000276 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000250 + State 9: E(PT2) corr: -0.00011813 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43251689 -11.43278666 + 4 -11.38212252 -11.38212499 + 5 -11.37943542 -11.37944014 + 6 -11.37090386 -11.37090662 + 7 -11.37087597 -11.37087921 + 8 -11.37081790 -11.37082039 + 9 -11.36794812 -11.36806624 + 10 -11.36060242 -11.36060514 + ......................................................................................| + Total time spent building PT1: 0.971583 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018457 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 1.080648 seconds (106.64 k allocations: 1016.273 MiB, 24.75% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43270976 -11.38212526* -11.37943947 -11.37090686* -11.37087935* -11.37082064* -11.36801396 -11.36060541* R: 3.1e-07* 3.7e-07* 1.4e-04 5.1e-07* 1.6e-05 1.1e-06* 2.3e-06* 6.6e-07* 6.9e-05 1.2e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43270989 -11.38212526* -11.37943947 -11.37090686* -11.37087935* -11.37082064* -11.36801401 -11.36060541* R: 4.7e-08* 8.2e-08* 3.9e-05 5.7e-07* 2.0e-05 1.4e-06* 2.0e-06* 2.4e-07* 4.9e-05 2.0e-06* LinDep: 2.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43270989 -11.38212526* -11.37943947* -11.37090686* -11.37087935* -11.37082064* -11.36801402 -11.36060541* R: 9.9e-09* 2.7e-08* 1.8e-05 4.3e-07* 6.8e-06* 6.7e-07* 1.6e-06* 1.2e-07* 3.7e-05 2.0e-06* LinDep: 2.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43270989* -11.38212526* -11.37943948* -11.37090686* -11.37087935* -11.37082064* -11.36801403 -11.36060541* R: 3.3e-09* 1.0e-08* 6.3e-06* 2.1e-07* 3.1e-06* 3.5e-07* 8.3e-07* 7.7e-08* 1.9e-05 1.4e-06* LinDep: 3.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43270989* -11.38212526* -11.37943948* -11.37090686* -11.37087935* -11.37082064* -11.36801403* -11.36060541* R: 1.2e-09* 4.3e-09* 1.8e-06* 7.0e-08* 2.3e-06* 2.4e-07* 3.2e-07* 4.5e-08* 7.5e-06* 5.4e-07* LinDep: 3.3e-16* + Diagonalization time: 2.136164 seconds + Compute : 0.137343 seconds (49.24 k allocations: 154.518 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43270989 1.99999944 + 4 -11.38212526 2.00000002 + 5 -11.37943948 0.00002896 + 6 -11.37090686 0.00202327 + 7 -11.37087935 2.00003787 + 8 -11.37082064 5.99801566 + 9 -11.36801403 1.99999998 + 10 -11.36060541 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43251689 -11.38212252 -11.37943542 -11.37090386 -11.37087597 -11.37081790 -11.36794812 -11.36060242 + E(PT2): -11.53111599 -11.45094940 -11.43278666 -11.38212499 -11.37944014 -11.37090662 -11.37087921 -11.37082039 -11.36806624 -11.36060514 + E(BST): -11.53111607 -11.45094952 -11.43270989 -11.38212526 -11.37943948 -11.37090686 -11.37087935 -11.37082064 -11.36801403 -11.36060541 + + + + + =================================================================== + BST Iteration: 107 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.258324 seconds (242.83 k allocations: 122.327 MiB) + Compute : 0.010398 seconds (43.48 k allocations: 12.116 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43270786 1.99999968 + 4 -11.38212253 2.00000012 + 5 -11.37943637 0.00003214 + 6 -11.37090391 0.00203008 + 7 -11.37087612 2.00003912 + 8 -11.37081792 5.99801001 + 9 -11.36801113 2.00000011 + 10 -11.36060243 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.399479 seconds (662.40 k allocations: 1.316 GiB, 11.64% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.423501 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.423501 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.613703 seconds 6.47e-01 Gb + Compute : 0.004306 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00026839 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000474 + State 6: E(PT2) corr: -0.00000275 + State 7: E(PT2) corr: -0.00000324 + State 8: E(PT2) corr: -0.00000249 + State 9: E(PT2) corr: -0.00011744 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43270786 -11.43297626 + 4 -11.38212253 -11.38212500 + 5 -11.37943637 -11.37944111 + 6 -11.37090391 -11.37090667 + 7 -11.37087612 -11.37087936 + 8 -11.37081792 -11.37082042 + 9 -11.36801113 -11.36812857 + 10 -11.36060243 -11.36060516 + ......................................................................................| + Total time spent building PT1: 0.869137 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6117 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017727 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6117 + Cache Hamiltonian: 0.739581 seconds (105.63 k allocations: 1021.017 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43289941 -11.38212527* -11.37944043 -11.37090691* -11.37087950* -11.37082066* -11.36807663 -11.36060543* R: 3.0e-07* 3.5e-07* 1.3e-04 5.1e-07* 1.6e-05 1.1e-06* 2.4e-06* 6.1e-07* 6.9e-05 1.2e-06* LinDep: 1.1e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43289953 -11.38212527* -11.37944044 -11.37090691* -11.37087950* -11.37082066* -11.36807669 -11.36060543* R: 4.5e-08* 7.8e-08* 3.8e-05 5.6e-07* 2.1e-05 1.5e-06* 2.0e-06* 2.3e-07* 4.8e-05 1.9e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43289954 -11.38212527* -11.37944044* -11.37090691* -11.37087950* -11.37082066* -11.36807670 -11.36060543* R: 9.5e-09* 2.6e-08* 1.8e-05 4.3e-07* 7.3e-06* 7.1e-07* 1.6e-06* 1.2e-07* 3.8e-05 2.0e-06* LinDep: 2.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43289954* -11.38212527* -11.37944044* -11.37090691* -11.37087950* -11.37082066* -11.36807670 -11.36060543* R: 3.1e-09* 1.1e-08* 6.2e-06* 2.1e-07* 3.2e-06* 3.7e-07* 8.5e-07* 8.4e-08* 1.9e-05 1.4e-06* LinDep: 3.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43289954* -11.38212527* -11.37944044* -11.37090691* -11.37087950* -11.37082066* -11.36807670* -11.36060543* R: 1.2e-09* 4.7e-09* 1.8e-06* 7.2e-08* 2.2e-06* 2.4e-07* 3.3e-07* 4.8e-08* 7.3e-06* 5.6e-07* LinDep: 4.4e-16* + Diagonalization time: 2.151927 seconds + Compute : 0.121445 seconds (49.12 k allocations: 154.512 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43289954 1.99999944 + 4 -11.38212527 2.00000002 + 5 -11.37944044 0.00002913 + 6 -11.37090691 0.00192727 + 7 -11.37087950 2.00003740 + 8 -11.37082066 5.99811053 + 9 -11.36807670 1.99999998 + 10 -11.36060543 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43270786 -11.38212253 -11.37943637 -11.37090391 -11.37087612 -11.37081792 -11.36801113 -11.36060243 + E(PT2): -11.53111599 -11.45094940 -11.43297626 -11.38212500 -11.37944111 -11.37090667 -11.37087936 -11.37082042 -11.36812857 -11.36060516 + E(BST): -11.53111607 -11.45094952 -11.43289954 -11.38212527 -11.37944044 -11.37090691 -11.37087950 -11.37082066 -11.36807670 -11.36060543 + + + + + =================================================================== + BST Iteration: 108 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6117 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.292227 seconds (243.23 k allocations: 122.350 MiB) + Compute : 0.010460 seconds (43.65 k allocations: 12.124 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43289751 1.99999968 + 4 -11.38212253 2.00000012 + 5 -11.37943734 0.00003231 + 6 -11.37090396 0.00193407 + 7 -11.37087627 2.00003865 + 8 -11.37081795 5.99810489 + 9 -11.36807381 2.00000011 + 10 -11.36060245 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.376750 seconds (662.92 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.415034 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.415034 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 1.251998 seconds 6.47e-01 Gb + Compute : 0.004256 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00026701 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000475 + State 6: E(PT2) corr: -0.00000275 + State 7: E(PT2) corr: -0.00000325 + State 8: E(PT2) corr: -0.00000249 + State 9: E(PT2) corr: -0.00011676 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43289751 -11.43316452 + 4 -11.38212253 -11.38212500 + 5 -11.37943734 -11.37944208 + 6 -11.37090396 -11.37090671 + 7 -11.37087627 -11.37087951 + 8 -11.37081795 -11.37082044 + 9 -11.36807381 -11.36819057 + 10 -11.36060245 -11.36060517 + ......................................................................................| + Total time spent building PT1: 1.524045 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017356 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.660398 seconds (105.69 k allocations: 1007.329 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43308774 -11.38212527* -11.37944140 -11.37090696* -11.37087965* -11.37082069* -11.36813898 -11.36060544* R: 4.9e-07* 6.5e-07* 1.3e-04 1.1e-06* 1.6e-05 2.0e-06* 2.5e-06* 2.3e-06* 6.9e-05 2.8e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43308786 -11.38212527* -11.37944140 -11.37090696* -11.37087965* -11.37082069* -11.36813903 -11.36060544* R: 1.2e-07* 1.3e-07* 3.6e-05 4.9e-07* 2.1e-05 1.5e-06* 1.8e-06* 4.3e-07* 4.4e-05 1.7e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43308786 -11.38212527* -11.37944140* -11.37090696* -11.37087965* -11.37082069* -11.36813904 -11.36060544* R: 2.9e-08* 4.2e-08* 1.9e-05 4.1e-07* 7.6e-06* 6.9e-07* 1.6e-06* 1.8e-07* 3.8e-05 1.8e-06* LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43308787* -11.38212527* -11.37944140* -11.37090696* -11.37087965* -11.37082069* -11.36813905 -11.36060544* R: 9.7e-09* 1.4e-08* 8.4e-06* 2.7e-07* 3.5e-06* 4.1e-07* 1.1e-06* 9.4e-08* 2.3e-05 1.6e-06* LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43308787* -11.38212527* -11.37944140* -11.37090696* -11.37087965* -11.37082069* -11.36813905* -11.36060544* R: 3.4e-09* 5.4e-09* 2.7e-06* 1.1e-07* 2.4e-06* 2.8e-07* 4.4e-07* 5.7e-08* 9.1e-06* 7.6e-07* LinDep: 4.0e-15* + Diagonalization time: 1.759111 seconds + Compute : 0.122079 seconds (49.20 k allocations: 152.851 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43308787 1.99999944 + 4 -11.38212527 2.00000002 + 5 -11.37944140 0.00002931 + 6 -11.37090696 0.00184251 + 7 -11.37087965 2.00003676 + 8 -11.37082069 5.99819433 + 9 -11.36813905 1.99999998 + 10 -11.36060544 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43289751 -11.38212253 -11.37943734 -11.37090396 -11.37087627 -11.37081795 -11.36807381 -11.36060245 + E(PT2): -11.53111599 -11.45094940 -11.43316452 -11.38212500 -11.37944208 -11.37090671 -11.37087951 -11.37082044 -11.36819057 -11.36060517 + E(BST): -11.53111607 -11.45094952 -11.43308787 -11.38212527 -11.37944140 -11.37090696 -11.37087965 -11.37082069 -11.36813905 -11.36060544 + + + + + =================================================================== + BST Iteration: 109 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222626 seconds (242.16 k allocations: 122.302 MiB) + Compute : 0.010420 seconds (43.35 k allocations: 10.785 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43308585 1.99999969 + 4 -11.38212254 2.00000012 + 5 -11.37943830 0.00003249 + 6 -11.37090401 0.00184931 + 7 -11.37087642 2.00003801 + 8 -11.37081798 5.99818871 + 9 -11.36813616 2.00000012 + 10 -11.36060246 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.352127 seconds (663.17 k allocations: 1.316 GiB, 11.17% gc time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.376631 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.376631 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.618204 seconds 6.47e-01 Gb + Compute : 0.004269 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00026563 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000476 + State 6: E(PT2) corr: -0.00000275 + State 7: E(PT2) corr: -0.00000325 + State 8: E(PT2) corr: -0.00000249 + State 9: E(PT2) corr: -0.00011603 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43308585 -11.43335147 + 4 -11.38212254 -11.38212501 + 5 -11.37943830 -11.37944306 + 6 -11.37090401 -11.37090676 + 7 -11.37087642 -11.37087967 + 8 -11.37081798 -11.37082047 + 9 -11.36813616 -11.36825219 + 10 -11.36060246 -11.36060519 + ......................................................................................| + Total time spent building PT1: 0.866315 seconds + FOIS compressed from: 13191 → 13051 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019666 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 1.375323 seconds (107.42 k allocations: 1007.423 MiB, 55.37% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43327475 -11.38212528* -11.37944237 -11.37090700* -11.37087980* -11.37082071* -11.36820095 -11.36060546* R: 3.0e-07* 3.5e-07* 1.3e-04 5.1e-07* 1.6e-05 1.0e-06* 2.8e-06* 6.1e-07* 8.1e-05 1.3e-06* LinDep: 1.1e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43327488 -11.38212528* -11.37944238 -11.37090700* -11.37087980* -11.37082071* -11.36820102 -11.36060546* R: 4.5e-08* 7.7e-08* 3.7e-05 5.6e-07* 2.2e-05 1.5e-06* 2.0e-06* 2.3e-07* 4.7e-05 1.8e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43327488 -11.38212528* -11.37944238* -11.37090700* -11.37087980* -11.37082071* -11.36820103 -11.36060546* R: 9.2e-09* 2.5e-08* 2.0e-05 5.2e-07* 7.3e-06* 7.1e-07* 1.9e-06* 1.2e-07* 4.4e-05 2.3e-06* LinDep: 2.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43327488* -11.38212528* -11.37944238* -11.37090700* -11.37087980* -11.37082071* -11.36820104 -11.36060546* R: 3.1e-09* 1.0e-08* 6.2e-06* 2.0e-07* 3.2e-06* 3.9e-07* 7.6e-07* 8.1e-08* 1.6e-05 1.3e-06* LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43327488* -11.38212528* -11.37944238* -11.37090700* -11.37087980* -11.37082071* -11.36820104* -11.36060546* R: 1.2e-09* 4.8e-09* 1.7e-06* 6.7e-08* 1.9e-06* 2.2e-07* 3.3e-07* 4.8e-08* 7.3e-06* 5.2e-07* LinDep: 2.2e-15* + Diagonalization time: 2.311585 seconds + Compute : 0.298699 seconds (49.54 k allocations: 152.859 MiB, 74.00% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43327488 1.99999945 + 4 -11.38212528 2.00000002 + 5 -11.37944238 0.00002951 + 6 -11.37090700 0.00176041 + 7 -11.37087980 2.00003581 + 8 -11.37082071 5.99827584 + 9 -11.36820104 1.99999998 + 10 -11.36060546 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43308585 -11.38212254 -11.37943830 -11.37090401 -11.37087642 -11.37081798 -11.36813616 -11.36060246 + E(PT2): -11.53111599 -11.45094940 -11.43335147 -11.38212501 -11.37944306 -11.37090676 -11.37087967 -11.37082047 -11.36825219 -11.36060519 + E(BST): -11.53111607 -11.45094952 -11.43327488 -11.38212528 -11.37944238 -11.37090700 -11.37087980 -11.37082071 -11.36820104 -11.36060546 + + + + + =================================================================== + BST Iteration: 110 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222345 seconds (242.68 k allocations: 122.318 MiB) + Compute : 0.010107 seconds (43.62 k allocations: 12.123 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43327287 1.99999969 + 4 -11.38212254 2.00000012 + 5 -11.37943928 0.00003269 + 6 -11.37090406 0.00176720 + 7 -11.37087657 2.00003706 + 8 -11.37081801 5.99827022 + 9 -11.36819816 2.00000012 + 10 -11.36060248 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.207801 seconds (662.68 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.232271 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.232271 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.623764 seconds 6.47e-01 Gb + Compute : 0.004261 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000092 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00026423 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000477 + State 6: E(PT2) corr: -0.00000274 + State 7: E(PT2) corr: -0.00000325 + State 8: E(PT2) corr: -0.00000248 + State 9: E(PT2) corr: -0.00011549 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43327287 -11.43353710 + 4 -11.38212254 -11.38212501 + 5 -11.37943928 -11.37944405 + 6 -11.37090406 -11.37090681 + 7 -11.37087657 -11.37087982 + 8 -11.37081801 -11.37082049 + 9 -11.36819816 -11.36831365 + 10 -11.36060248 -11.36060520 + ......................................................................................| + Total time spent building PT1: 0.867415 seconds + FOIS compressed from: 13191 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018531 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.813166 seconds (106.03 k allocations: 1007.333 MiB, 19.07% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43346047 -11.38212528* -11.37944335 -11.37090705* -11.37087996* -11.37082073* -11.36826273 -11.36060547* R: 3.0e-07* 3.6e-07* 1.3e-04 5.4e-07* 1.6e-05 1.0e-06* 2.9e-06* 6.0e-07* 7.8e-05 1.2e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43346058 -11.38212528* -11.37944335 -11.37090705* -11.37087996* -11.37082073* -11.36826279 -11.36060547* R: 4.5e-08* 8.0e-08* 3.6e-05 5.2e-07* 1.9e-05 1.3e-06* 1.9e-06* 2.3e-07* 4.4e-05 1.7e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43346058 -11.38212528* -11.37944336* -11.37090705* -11.37087996* -11.37082073* -11.36826280 -11.36060547* R: 9.3e-09* 2.6e-08* 1.7e-05 4.6e-07* 6.7e-06* 6.4e-07* 1.9e-06* 1.1e-07* 4.3e-05 2.1e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43346058* -11.38212528* -11.37944336* -11.37090705* -11.37087996* -11.37082073* -11.36826281 -11.36060547* R: 3.1e-09* 1.0e-08* 6.2e-06* 2.1e-07* 3.4e-06* 3.8e-07* 9.1e-07* 7.4e-08* 1.9e-05 1.3e-06* LinDep: 4.0e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43346058* -11.38212528* -11.37944336* -11.37090705* -11.37087996* -11.37082073* -11.36826281* -11.36060547* R: 1.1e-09* 4.4e-09* 2.0e-06* 7.9e-08* 2.4e-06* 2.5e-07* 3.8e-07* 4.4e-08* 8.2e-06* 5.8e-07* LinDep: 4.4e-16* + Diagonalization time: 1.758229 seconds + Compute : 0.122865 seconds (49.64 k allocations: 152.632 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43346058 1.99999945 + 4 -11.38212528 2.00000002 + 5 -11.37944336 0.00002964 + 6 -11.37090705 0.00168801 + 7 -11.37087996 2.00003520 + 8 -11.37082073 5.99834734 + 9 -11.36826281 1.99999998 + 10 -11.36060547 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43327287 -11.38212254 -11.37943928 -11.37090406 -11.37087657 -11.37081801 -11.36819816 -11.36060248 + E(PT2): -11.53111599 -11.45094940 -11.43353710 -11.38212501 -11.37944405 -11.37090681 -11.37087982 -11.37082049 -11.36831365 -11.36060520 + E(BST): -11.53111607 -11.45094952 -11.43346058 -11.38212528 -11.37944336 -11.37090705 -11.37087996 -11.37082073 -11.36826281 -11.36060547 + + + + + =================================================================== + BST Iteration: 111 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.221840 seconds (242.49 k allocations: 122.315 MiB) + Compute : 0.010543 seconds (43.45 k allocations: 12.116 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43345857 1.99999970 + 4 -11.38212255 2.00000012 + 5 -11.37944026 0.00003282 + 6 -11.37090411 0.00169479 + 7 -11.37087672 2.00003645 + 8 -11.37081803 5.99834173 + 9 -11.36825993 2.00000012 + 10 -11.36060250 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.606496 seconds (662.93 k allocations: 1.316 GiB, 24.29% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.630551 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.630551 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.628480 seconds 6.47e-01 Gb + Compute : 0.004860 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00026288 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000478 + State 6: E(PT2) corr: -0.00000274 + State 7: E(PT2) corr: -0.00000326 + State 8: E(PT2) corr: -0.00000248 + State 9: E(PT2) corr: -0.00011487 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43345857 -11.43372145 + 4 -11.38212255 -11.38212502 + 5 -11.37944026 -11.37944504 + 6 -11.37090411 -11.37090685 + 7 -11.37087672 -11.37087998 + 8 -11.37081803 -11.37082051 + 9 -11.36825993 -11.36837480 + 10 -11.36060250 -11.36060522 + ......................................................................................| + Total time spent building PT1: 0.872837 seconds + FOIS compressed from: 13191 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019008 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.671473 seconds (106.21 k allocations: 1007.335 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43364488 -11.38212529* -11.37944433 -11.37090710* -11.37088011* -11.37082076* -11.36832422 -11.36060549* R: 3.0e-07* 3.6e-07* 1.3e-04 4.9e-07* 1.6e-05 1.0e-06* 2.5e-06* 6.0e-07* 6.4e-05 1.2e-06* LinDep: 5.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43364500 -11.38212529* -11.37944434 -11.37090710* -11.37088011* -11.37082076* -11.36832427 -11.36060549* R: 4.5e-08* 8.1e-08* 3.7e-05 5.5e-07* 2.1e-05 1.5e-06* 2.1e-06* 2.1e-07* 4.7e-05 1.9e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43364501 -11.38212529* -11.37944434* -11.37090710* -11.37088011* -11.37082076* -11.36832428 -11.36060549* R: 9.1e-09* 2.8e-08* 1.7e-05 4.3e-07* 7.7e-06* 7.3e-07* 1.7e-06* 1.0e-07* 3.7e-05 2.0e-06* LinDep: 6.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43364501* -11.38212529* -11.37944434* -11.37090710* -11.37088011* -11.37082076* -11.36832428 -11.36060549* R: 3.0e-09* 1.2e-08* 5.9e-06* 2.2e-07* 3.6e-06* 4.0e-07* 9.4e-07* 7.1e-08* 2.0e-05 1.4e-06* LinDep: 4.9e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43364501* -11.38212529* -11.37944434* -11.37090710* -11.37088011* -11.37082076* -11.36832428* -11.36060549* R: 1.1e-09* 5.2e-09* 1.5e-06* 5.8e-08* 2.3e-06* 2.4e-07* 3.2e-07* 4.2e-08* 6.7e-06* 4.7e-07* LinDep: 5.7e-15* + Diagonalization time: 2.071124 seconds + Compute : 0.125494 seconds (49.67 k allocations: 152.865 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43364501 1.99999945 + 4 -11.38212529 2.00000002 + 5 -11.37944434 0.00002987 + 6 -11.37090710 0.00162514 + 7 -11.37088011 2.00003455 + 8 -11.37082076 5.99840938 + 9 -11.36832428 1.99999998 + 10 -11.36060549 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43345857 -11.38212255 -11.37944026 -11.37090411 -11.37087672 -11.37081803 -11.36825993 -11.36060250 + E(PT2): -11.53111599 -11.45094940 -11.43372145 -11.38212502 -11.37944504 -11.37090685 -11.37087998 -11.37082051 -11.36837480 -11.36060522 + E(BST): -11.53111607 -11.45094952 -11.43364501 -11.38212529 -11.37944434 -11.37090710 -11.37088011 -11.37082076 -11.36832428 -11.36060549 + + + + + =================================================================== + BST Iteration: 112 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226010 seconds (243.65 k allocations: 122.363 MiB) + Compute : 0.010252 seconds (43.42 k allocations: 12.115 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43364300 1.99999970 + 4 -11.38212255 2.00000012 + 5 -11.37944124 0.00003305 + 6 -11.37090416 0.00163192 + 7 -11.37087688 2.00003580 + 8 -11.37081806 5.99840378 + 9 -11.36832141 2.00000012 + 10 -11.36060251 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.202203 seconds (662.68 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.226956 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.226956 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 1.090090 seconds 6.47e-01 Gb + Compute : 0.004328 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00026148 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000479 + State 6: E(PT2) corr: -0.00000274 + State 7: E(PT2) corr: -0.00000326 + State 8: E(PT2) corr: -0.00000248 + State 9: E(PT2) corr: -0.00011424 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43364300 -11.43390448 + 4 -11.38212255 -11.38212502 + 5 -11.37944124 -11.37944603 + 6 -11.37090416 -11.37090689 + 7 -11.37087688 -11.37088015 + 8 -11.37081806 -11.37082053 + 9 -11.36832141 -11.36843565 + 10 -11.36060251 -11.36060523 + ......................................................................................| + Total time spent building PT1: 1.339147 seconds + FOIS compressed from: 13191 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.026684 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.719191 seconds (105.94 k allocations: 973.691 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43382801 -11.38212529* -11.37944532 -11.37090714* -11.37088027* -11.37082078* -11.36838542 -11.36060551* R: 3.0e-07* 3.6e-07* 1.2e-04 5.4e-07* 1.6e-05 1.0e-06* 3.0e-06* 6.1e-07* 7.8e-05 1.2e-06* LinDep: 3.3e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43382812 -11.38212529* -11.37944533 -11.37090714* -11.37088027* -11.37082078* -11.36838549 -11.36060551* R: 4.5e-08* 8.0e-08* 3.5e-05 5.2e-07* 2.1e-05 1.5e-06* 1.9e-06* 2.2e-07* 4.3e-05 1.7e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43382812 -11.38212529* -11.37944533* -11.37090714* -11.37088027* -11.37082078* -11.36838550 -11.36060551* R: 9.3e-09* 2.5e-08* 1.7e-05 4.6e-07* 7.3e-06* 6.9e-07* 2.0e-06* 1.1e-07* 4.2e-05 2.1e-06* LinDep: 1.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43382812* -11.38212529* -11.37944533* -11.37090714* -11.37088027* -11.37082078* -11.36838550 -11.36060551* R: 3.1e-09* 9.7e-09* 5.6e-06* 1.9e-07* 3.4e-06* 3.7e-07* 8.4e-07* 7.2e-08* 1.7e-05 1.2e-06* LinDep: 5.6e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43382812* -11.38212529* -11.37944533* -11.37090714* -11.37088027* -11.37082078* -11.36838550* -11.36060551* R: 1.2e-09* 4.1e-09* 1.8e-06* 7.3e-08* 2.4e-06* 2.5e-07* 3.7e-07* 4.2e-08* 7.8e-06* 5.4e-07* LinDep: 3.3e-16* + Diagonalization time: 1.763091 seconds + Compute : 0.123333 seconds (49.82 k allocations: 152.869 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43382812 1.99999946 + 4 -11.38212529 2.00000002 + 5 -11.37944533 0.00002999 + 6 -11.37090714 0.00153644 + 7 -11.37088027 2.00003384 + 8 -11.37082078 5.99849735 + 9 -11.36838550 1.99999999 + 10 -11.36060551 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43364300 -11.38212255 -11.37944124 -11.37090416 -11.37087688 -11.37081806 -11.36832141 -11.36060251 + E(PT2): -11.53111599 -11.45094940 -11.43390448 -11.38212502 -11.37944603 -11.37090689 -11.37088015 -11.37082053 -11.36843565 -11.36060523 + E(BST): -11.53111607 -11.45094952 -11.43382812 -11.38212529 -11.37944533 -11.37090714 -11.37088027 -11.37082078 -11.36838550 -11.36060551 + + + + + =================================================================== + BST Iteration: 113 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225691 seconds (238.35 k allocations: 67.150 MiB) + Compute : 0.010013 seconds (42.51 k allocations: 9.858 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43382612 1.99999970 + 4 -11.38212256 2.00000012 + 5 -11.37944223 0.00003316 + 6 -11.37090420 0.00154321 + 7 -11.37087704 2.00003508 + 8 -11.37081808 5.99849176 + 9 -11.36838263 2.00000012 + 10 -11.36060253 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.364117 seconds (660.50 k allocations: 1.274 GiB, 11.95% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.392264 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.392264 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.619191 seconds 6.47e-01 Gb + Compute : 0.004224 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00026011 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000480 + State 6: E(PT2) corr: -0.00000273 + State 7: E(PT2) corr: -0.00000327 + State 8: E(PT2) corr: -0.00000247 + State 9: E(PT2) corr: -0.00011367 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094940 + 3 -11.43382612 -11.43408622 + 4 -11.38212256 -11.38212503 + 5 -11.37944223 -11.37944703 + 6 -11.37090420 -11.37090694 + 7 -11.37087704 -11.37088031 + 8 -11.37081808 -11.37082056 + 9 -11.36838263 -11.36849630 + 10 -11.36060253 -11.36060525 + ......................................................................................| + Total time spent building PT1: 0.862459 seconds + FOIS compressed from: 13191 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6082 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017159 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6082 + Cache Hamiltonian: 0.798907 seconds (105.07 k allocations: 1007.344 MiB, 15.40% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43400984 -11.38212530* -11.37944632 -11.37090719* -11.37088044* -11.37082080* -11.36844643 -11.36060552* R: 3.0e-07* 3.5e-07* 1.3e-04 5.0e-07* 1.6e-05 1.0e-06* 2.8e-06* 5.9e-07* 6.9e-05 1.2e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43400996 -11.38212530* -11.37944632 -11.37090719* -11.37088044* -11.37082080* -11.36844648 -11.36060552* R: 4.5e-08* 8.1e-08* 3.5e-05 5.3e-07* 2.2e-05 1.5e-06* 2.1e-06* 2.1e-07* 4.5e-05 1.8e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43400996 -11.38212530* -11.37944632* -11.37090719* -11.37088044* -11.37082080* -11.36844649 -11.36060552* R: 9.0e-09* 2.6e-08* 1.7e-05 4.5e-07* 7.7e-06* 7.3e-07* 1.9e-06* 1.0e-07* 3.9e-05 2.0e-06* LinDep: 2.3e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43400996* -11.38212530* -11.37944632* -11.37090719* -11.37088044* -11.37082080* -11.36844649 -11.36060552* R: 2.9e-09* 1.1e-08* 5.9e-06* 2.1e-07* 3.4e-06* 3.8e-07* 9.7e-07* 7.2e-08* 2.0e-05 1.4e-06* LinDep: 2.2e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43400996* -11.38212530* -11.37944632* -11.37090719* -11.37088044* -11.37082080* -11.36844649* -11.36060552* R: 1.1e-09* 4.9e-09* 1.6e-06* 6.5e-08* 2.4e-06* 2.5e-07* 3.7e-07* 4.2e-08* 7.1e-06* 4.9e-07* LinDep: 6.7e-15* + Diagonalization time: 2.420101 seconds + Compute : 0.093673 seconds (49.32 k allocations: 152.855 MiB, 16.05% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43400996 1.99999946 + 4 -11.38212530 2.00000002 + 5 -11.37944632 0.00003022 + 6 -11.37090719 0.00150027 + 7 -11.37088044 2.00003299 + 8 -11.37082080 5.99853297 + 9 -11.36844649 1.99999999 + 10 -11.36060552 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43382612 -11.38212256 -11.37944223 -11.37090420 -11.37087704 -11.37081808 -11.36838263 -11.36060253 + E(PT2): -11.53111599 -11.45094940 -11.43408622 -11.38212503 -11.37944703 -11.37090694 -11.37088031 -11.37082056 -11.36849630 -11.36060525 + E(BST): -11.53111607 -11.45094952 -11.43400996 -11.38212530 -11.37944632 -11.37090719 -11.37088044 -11.37082080 -11.36844649 -11.36060552 + + + + + =================================================================== + BST Iteration: 114 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6082 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.452522 seconds (242.71 k allocations: 122.319 MiB, 50.94% gc time) + Compute : 0.010598 seconds (43.34 k allocations: 11.543 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43400796 1.99999971 + 4 -11.38212256 2.00000012 + 5 -11.37944322 0.00003339 + 6 -11.37090425 0.00150702 + 7 -11.37087720 2.00003423 + 8 -11.37081811 5.99852738 + 9 -11.36844363 2.00000012 + 10 -11.36060254 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.206715 seconds (663.02 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13291 → 13233 + Iter: 2 13233 → 13191 + Iter: 3 13191 → 13191 + Compute Compressed FOIS: 1.231606 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.231606 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13191 + Compute : 0.628543 seconds 6.47e-01 Gb + Compute : 0.004426 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00025872 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000481 + State 6: E(PT2) corr: -0.00000273 + State 7: E(PT2) corr: -0.00000328 + State 8: E(PT2) corr: -0.00000247 + State 9: E(PT2) corr: -0.00011309 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094941 + 3 -11.43400796 -11.43426668 + 4 -11.38212256 -11.38212503 + 5 -11.37944322 -11.37944804 + 6 -11.37090425 -11.37090698 + 7 -11.37087720 -11.37088048 + 8 -11.37081811 -11.37082058 + 9 -11.36844363 -11.36855672 + 10 -11.36060254 -11.36060526 + ......................................................................................| + Total time spent building PT1: 0.877077 seconds + FOIS compressed from: 13191 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6048 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017078 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6048 + Cache Hamiltonian: 0.845255 seconds (106.41 k allocations: 1.048 GiB, 17.97% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43419041 -11.38212530* -11.37944732 -11.37090723* -11.37088060* -11.37082082* -11.36850720 -11.36060554* R: 6.2e-07* 7.3e-07* 1.2e-04 1.2e-06* 1.6e-05 2.3e-06* 3.5e-06* 1.4e-06* 7.8e-05 1.5e-06* LinDep: 2.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43419051 -11.38212530* -11.37944732 -11.37090723* -11.37088060* -11.37082082* -11.36850726 -11.36060554* R: 1.1e-07* 1.5e-07* 3.3e-05 5.6e-07* 2.3e-05 1.6e-06* 1.9e-06* 3.8e-07* 3.9e-05 1.5e-06* LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43419051 -11.38212530* -11.37944732* -11.37090723* -11.37088060* -11.37082082* -11.36850727 -11.36060554* R: 3.1e-08* 4.5e-08* 1.8e-05 5.0e-07* 7.5e-06* 7.0e-07* 2.1e-06* 1.5e-07* 4.3e-05 2.1e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43419051* -11.38212530* -11.37944732* -11.37090723* -11.37088060* -11.37082082* -11.36850728 -11.36060554* R: 8.8e-09* 1.4e-08* 6.0e-06* 2.3e-07* 3.5e-06* 3.9e-07* 1.1e-06* 8.0e-08* 2.1e-05 1.4e-06* LinDep: 2.7e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43419051* -11.38212530* -11.37944732* -11.37090723* -11.37088060* -11.37082082* -11.36850728* -11.36060554* R: 3.2e-09* 6.0e-09* 2.0e-06* 8.7e-08* 2.4e-06* 2.9e-07* 4.3e-07* 4.7e-08* 8.4e-06* 6.0e-07* LinDep: 1.1e-15* + Diagonalization time: 1.764862 seconds + Compute : 0.138891 seconds (50.37 k allocations: 179.784 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43419051 1.99999946 + 4 -11.38212530 2.00000002 + 5 -11.37944732 0.00003035 + 6 -11.37090723 0.00142580 + 7 -11.37088060 2.00003242 + 8 -11.37082082 5.99860662 + 9 -11.36850728 1.99999999 + 10 -11.36060554 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43400796 -11.38212256 -11.37944322 -11.37090425 -11.37087720 -11.37081811 -11.36844363 -11.36060254 + E(PT2): -11.53111599 -11.45094941 -11.43426668 -11.38212503 -11.37944804 -11.37090698 -11.37088048 -11.37082058 -11.36855672 -11.36060526 + E(BST): -11.53111607 -11.45094952 -11.43419051 -11.38212530 -11.37944732 -11.37090723 -11.37088060 -11.37082082 -11.36850728 -11.36060554 + + + + + =================================================================== + BST Iteration: 115 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6048 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222395 seconds (243.97 k allocations: 122.377 MiB) + Compute : 0.010369 seconds (43.61 k allocations: 12.121 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43418852 1.99999971 + 4 -11.38212257 2.00000012 + 5 -11.37944422 0.00003353 + 6 -11.37090429 0.00143254 + 7 -11.37087737 2.00003367 + 8 -11.37081813 5.99860104 + 9 -11.36850442 2.00000012 + 10 -11.36060256 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.633755 seconds (662.81 k allocations: 1.316 GiB, 24.17% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13219 + Iter: 2 13219 → 13177 + Iter: 3 13177 → 13177 + Compute Compressed FOIS: 1.659683 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.659683 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13177 + Compute : 0.621362 seconds 6.47e-01 Gb + Compute : 0.004329 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00025735 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000482 + State 6: E(PT2) corr: -0.00000273 + State 7: E(PT2) corr: -0.00000328 + State 8: E(PT2) corr: -0.00000247 + State 9: E(PT2) corr: -0.00011257 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094941 + 3 -11.43418852 -11.43444587 + 4 -11.38212257 -11.38212504 + 5 -11.37944422 -11.37944905 + 6 -11.37090429 -11.37090702 + 7 -11.37087737 -11.37088065 + 8 -11.37081813 -11.37082060 + 9 -11.36850442 -11.36861699 + 10 -11.36060256 -11.36060528 + ......................................................................................| + Total time spent building PT1: 0.871602 seconds + FOIS compressed from: 13177 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017874 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.670407 seconds (106.10 k allocations: 987.158 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43436970 -11.38212531* -11.37944832 -11.37090727* -11.37088077* -11.37082084* -11.36856783 -11.36060555* R: 6.2e-07* 7.2e-07* 1.3e-04 1.2e-06* 1.6e-05 2.3e-06* 3.4e-06* 1.4e-06* 7.5e-05 1.5e-06* LinDep: 1.9e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43436980 -11.38212531* -11.37944833 -11.37090727* -11.37088077* -11.37082084* -11.36856788 -11.36060555* R: 1.1e-07* 1.5e-07* 3.4e-05 5.7e-07* 2.4e-05 1.7e-06* 2.0e-06* 3.8e-07* 4.1e-05 1.5e-06* LinDep: 1.1e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43436981 -11.38212531* -11.37944833* -11.37090727* -11.37088077* -11.37082084* -11.36856789 -11.36060555* R: 3.0e-08* 4.4e-08* 1.8e-05 5.0e-07* 8.3e-06* 7.9e-07* 2.1e-06* 1.6e-07* 4.2e-05 2.1e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43436981* -11.38212531* -11.37944833* -11.37090727* -11.37088077* -11.37082084* -11.36856790 -11.36060555* R: 8.7e-09* 1.4e-08* 6.4e-06* 2.4e-07* 3.5e-06* 4.1e-07* 1.2e-06* 9.2e-08* 2.2e-05 1.5e-06* LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43436981* -11.38212531* -11.37944833* -11.37090727* -11.37088077* -11.37082084* -11.36856790* -11.36060555* R: 3.2e-09* 6.6e-09* 2.1e-06* 9.2e-08* 2.2e-06* 2.9e-07* 4.9e-07* 5.4e-08* 8.6e-06* 6.4e-07* LinDep: 5.8e-15* + Diagonalization time: 1.847559 seconds + Compute : 0.121759 seconds (49.81 k allocations: 149.749 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43436981 1.99999947 + 4 -11.38212531 2.00000002 + 5 -11.37944833 0.00003059 + 6 -11.37090727 0.00136798 + 7 -11.37088077 2.00003175 + 8 -11.37082084 5.99866375 + 9 -11.36856790 1.99999999 + 10 -11.36060555 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43418852 -11.38212257 -11.37944422 -11.37090429 -11.37087737 -11.37081813 -11.36850442 -11.36060256 + E(PT2): -11.53111599 -11.45094941 -11.43444587 -11.38212504 -11.37944905 -11.37090702 -11.37088065 -11.37082060 -11.36861699 -11.36060528 + E(BST): -11.53111607 -11.45094952 -11.43436981 -11.38212531 -11.37944833 -11.37090727 -11.37088077 -11.37082084 -11.36856790 -11.36060555 + + + + + =================================================================== + BST Iteration: 116 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.220414 seconds (242.53 k allocations: 122.315 MiB) + Compute : 0.010147 seconds (43.71 k allocations: 12.128 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43436782 1.99999971 + 4 -11.38212257 2.00000012 + 5 -11.37944523 0.00003377 + 6 -11.37090434 0.00137472 + 7 -11.37087754 2.00003300 + 8 -11.37081815 5.99865818 + 9 -11.36856504 2.00000013 + 10 -11.36060257 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.209015 seconds (662.84 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13219 + Iter: 2 13219 → 13177 + Iter: 3 13177 → 13177 + Compute Compressed FOIS: 1.235997 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.235997 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13177 + Compute : 0.908517 seconds 6.47e-01 Gb + Compute : 0.175694 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00025597 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000484 + State 6: E(PT2) corr: -0.00000272 + State 7: E(PT2) corr: -0.00000329 + State 8: E(PT2) corr: -0.00000246 + State 9: E(PT2) corr: -0.00011206 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094812 -11.45094941 + 3 -11.43436782 -11.43462379 + 4 -11.38212257 -11.38212504 + 5 -11.37944523 -11.37945007 + 6 -11.37090434 -11.37090706 + 7 -11.37087754 -11.37088083 + 8 -11.37081815 -11.37082062 + 9 -11.36856504 -11.36867710 + 10 -11.36060257 -11.36060529 + ......................................................................................| + Total time spent building PT1: 1.325365 seconds + FOIS compressed from: 13177 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.024603 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.657309 seconds (105.90 k allocations: 987.160 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43454773 -11.38212531* -11.37944933 -11.37090731* -11.37088095* -11.37082086* -11.36862831 -11.36060556* R: 2.6e-07* 3.1e-07* 1.2e-04 5.6e-07* 1.6e-05 1.1e-06* 3.5e-06* 4.1e-07* 8.1e-05 1.3e-06* LinDep: 1.4e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43454784 -11.38212531* -11.37944934 -11.37090731* -11.37088095* -11.37082086* -11.36862837 -11.36060556* R: 4.0e-08* 7.6e-08* 3.3e-05 4.8e-07* 2.1e-05 1.5e-06* 2.0e-06* 1.8e-07* 3.9e-05 1.5e-06* LinDep: 1.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43454784 -11.38212531* -11.37944934* -11.37090731* -11.37088095* -11.37082086* -11.36862838 -11.36060556* R: 8.8e-09* 2.4e-08* 1.8e-05 4.9e-07* 7.2e-06* 7.2e-07* 2.2e-06* 1.1e-07* 4.4e-05 2.2e-06* LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43454784* -11.38212531* -11.37944934* -11.37090731* -11.37088095* -11.37082086* -11.36862839 -11.36060556* R: 3.0e-09* 1.0e-08* 5.5e-06* 2.0e-07* 3.4e-06* 4.0e-07* 9.7e-07* 6.2e-08* 1.8e-05 1.3e-06* LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43454784* -11.38212531* -11.37944934* -11.37090731* -11.37088095* -11.37082086* -11.36862839* -11.36060556* R: 1.1e-09* 4.8e-09* 1.7e-06* 7.3e-08* 2.3e-06* 2.9e-07* 4.3e-07* 3.5e-08* 8.0e-06* 5.6e-07* LinDep: 2.2e-15* + Diagonalization time: 1.704097 seconds + Compute : 0.119201 seconds (49.79 k allocations: 149.750 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43454784 1.99999947 + 4 -11.38212531 2.00000002 + 5 -11.37944934 0.00003074 + 6 -11.37090731 0.00131276 + 7 -11.37088095 2.00003107 + 8 -11.37082086 5.99871833 + 9 -11.36862839 1.99999999 + 10 -11.36060556 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43436782 -11.38212257 -11.37944523 -11.37090434 -11.37087754 -11.37081815 -11.36856504 -11.36060257 + E(PT2): -11.53111599 -11.45094941 -11.43462379 -11.38212504 -11.37945007 -11.37090706 -11.37088083 -11.37082062 -11.36867710 -11.36060529 + E(BST): -11.53111607 -11.45094952 -11.43454784 -11.38212531 -11.37944934 -11.37090731 -11.37088095 -11.37082086 -11.36862839 -11.36060556 + + + + + =================================================================== + BST Iteration: 117 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.227184 seconds (242.94 k allocations: 122.335 MiB) + Compute : 0.010196 seconds (43.53 k allocations: 12.120 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43454585 1.99999972 + 4 -11.38212258 2.00000012 + 5 -11.37944624 0.00003392 + 6 -11.37090438 0.00131949 + 7 -11.37087772 2.00003231 + 8 -11.37081817 5.99871276 + 9 -11.36862554 2.00000013 + 10 -11.36060259 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.347945 seconds (662.58 k allocations: 1.316 GiB, 11.56% gc time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13219 + Iter: 2 13219 → 13177 + Iter: 3 13177 → 13177 + Compute Compressed FOIS: 1.373344 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.373344 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13177 + Compute : 0.616184 seconds 6.47e-01 Gb + Compute : 0.004313 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00025460 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000485 + State 6: E(PT2) corr: -0.00000272 + State 7: E(PT2) corr: -0.00000330 + State 8: E(PT2) corr: -0.00000246 + State 9: E(PT2) corr: -0.00011161 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094812 -11.45094941 + 3 -11.43454585 -11.43480045 + 4 -11.38212258 -11.38212505 + 5 -11.37944624 -11.37945109 + 6 -11.37090438 -11.37090710 + 7 -11.37087772 -11.37088102 + 8 -11.37081817 -11.37082064 + 9 -11.36862554 -11.36873715 + 10 -11.36060259 -11.36060531 + ......................................................................................| + Total time spent building PT1: 0.860862 seconds + FOIS compressed from: 13177 → 13070 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017623 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.639984 seconds (99.02 k allocations: 835.758 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43472453 -11.38212532* -11.37945035 -11.37090735* -11.37088113* -11.37082088* -11.36868874 -11.36060558* R: 2.7e-07* 3.1e-07* 1.2e-04 5.6e-07* 1.6e-05 1.1e-06* 3.6e-06* 4.4e-07* 8.1e-05 1.2e-06* LinDep: 5.6e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43472463 -11.38212532* -11.37945036 -11.37090735* -11.37088113* -11.37082088* -11.36868880 -11.36060558* R: 4.0e-08* 7.8e-08* 3.3e-05 5.0e-07* 2.2e-05 1.5e-06* 2.1e-06* 2.2e-07* 4.0e-05 1.6e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43472463 -11.38212532* -11.37945036* -11.37090735* -11.37088113* -11.37082088* -11.36868881 -11.36060558* R: 8.4e-09* 2.5e-08* 1.7e-05 4.7e-07* 7.6e-06* 7.4e-07* 2.2e-06* 1.2e-07* 4.2e-05 2.1e-06* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43472463* -11.38212532* -11.37945036* -11.37090735* -11.37088113* -11.37082088* -11.36868881 -11.36060558* R: 2.7e-09* 1.1e-08* 5.5e-06* 2.0e-07* 3.8e-06* 4.5e-07* 1.0e-06* 7.7e-08* 1.9e-05 1.3e-06* LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43472463* -11.38212532* -11.37945036* -11.37090735* -11.37088113* -11.37082088* -11.36868881* -11.36060558* R: 1.1e-09* 5.0e-09* 1.7e-06* 7.4e-08* 2.4e-06* 2.8e-07* 4.5e-07* 4.2e-08* 7.9e-06* 5.5e-07* LinDep: 6.7e-16* + Diagonalization time: 2.279593 seconds + Compute : 0.090347 seconds (49.02 k allocations: 149.722 MiB, 16.77% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43472463 1.99999948 + 4 -11.38212532 2.00000002 + 5 -11.37945036 0.00003091 + 6 -11.37090735 0.00124914 + 7 -11.37088113 2.00003043 + 8 -11.37082088 5.99878129 + 9 -11.36868881 1.99999999 + 10 -11.36060558 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43454585 -11.38212258 -11.37944624 -11.37090438 -11.37087772 -11.37081817 -11.36862554 -11.36060259 + E(PT2): -11.53111600 -11.45094941 -11.43480045 -11.38212505 -11.37945109 -11.37090710 -11.37088102 -11.37082064 -11.36873715 -11.36060531 + E(BST): -11.53111607 -11.45094952 -11.43472463 -11.38212532 -11.37945036 -11.37090735 -11.37088113 -11.37082088 -11.36868881 -11.36060558 + + + + + =================================================================== + BST Iteration: 118 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.444698 seconds (238.17 k allocations: 67.141 MiB, 49.26% gc time) + Compute : 0.010233 seconds (42.51 k allocations: 9.858 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094812 2.00000025 + 3 -11.43472265 1.99999972 + 4 -11.38212259 2.00000012 + 5 -11.37944726 0.00003409 + 6 -11.37090442 0.00125586 + 7 -11.37087790 2.00003168 + 8 -11.37081820 5.99877572 + 9 -11.36868597 2.00000013 + 10 -11.36060260 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.210578 seconds (662.82 k allocations: 1.316 GiB, 0.62% gc time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13277 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.227582 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.227582 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.619351 seconds 6.53e-01 Gb + Compute : 0.004251 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00025323 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000486 + State 6: E(PT2) corr: -0.00000274 + State 7: E(PT2) corr: -0.00000334 + State 8: E(PT2) corr: -0.00000247 + State 9: E(PT2) corr: -0.00011119 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094812 -11.45094941 + 3 -11.43472265 -11.43497588 + 4 -11.38212259 -11.38212505 + 5 -11.37944726 -11.37945212 + 6 -11.37090442 -11.37090716 + 7 -11.37087790 -11.37088124 + 8 -11.37081820 -11.37082067 + 9 -11.36868597 -11.36879715 + 10 -11.36060260 -11.36060532 + ......................................................................................| + Total time spent building PT1: 0.863378 seconds + FOIS compressed from: 13265 → 13158 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018158 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.810811 seconds (105.22 k allocations: 987.150 MiB, 17.90% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43490009 -11.38212532* -11.37945137 -11.37090740 -11.37088133 -11.37082091* -11.36874913 -11.36060559* R: 4.4e-07* 7.7e-07* 1.2e-04 1.1e-06* 1.6e-05 1.1e-05 1.5e-05 8.6e-06* 8.7e-05 1.6e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43490019 -11.38212532* -11.37945138 -11.37090740* -11.37088133* -11.37082091* -11.36874920 -11.36060559* R: 8.8e-08* 2.0e-07* 3.1e-05 5.1e-07* 2.3e-05 5.1e-06* 6.2e-06* 3.6e-06* 3.7e-05 1.4e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43490019 -11.38212532* -11.37945138* -11.37090740* -11.37088133* -11.37082091* -11.36874921 -11.36060559* R: 2.7e-08* 7.4e-08* 1.9e-05 5.1e-07* 8.0e-06* 2.9e-06* 4.1e-06* 2.2e-06* 4.3e-05 1.8e-06* LinDep: 8.9e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43490019* -11.38212532* -11.37945138* -11.37090740* -11.37088133* -11.37082091* -11.36874922 -11.36060559* R: 8.0e-09* 2.8e-08* 7.6e-06* 2.9e-07* 3.7e-06* 1.1e-06* 1.8e-06* 8.1e-07* 2.6e-05 1.7e-06* LinDep: 2.7e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43490019* -11.38212532* -11.37945138* -11.37090740* -11.37088133* -11.37082091* -11.36874922 -11.36060559* R: 2.7e-09* 1.1e-08* 2.7e-06* 1.3e-07* 2.5e-06* 7.6e-07* 1.0e-06* 5.2e-07* 1.1e-05 9.3e-07* LinDep: 1.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094952* -11.43490019* -11.38212532* -11.37945138* -11.37090740* -11.37088133* -11.37082091* -11.36874922* -11.36060559* R: 9.5e-10* 5.0e-09* 9.2e-07* 5.0e-08* 1.5e-06* 4.7e-07* 6.1e-07* 3.3e-07* 5.4e-06* 4.4e-07* LinDep: 1.1e-15* + Diagonalization time: 2.086171 seconds + Compute : 0.119053 seconds (49.11 k allocations: 149.728 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43490019 1.99999948 + 4 -11.38212532 2.00000002 + 5 -11.37945138 0.00003109 + 6 -11.37090740 0.00117897 + 7 -11.37088133 2.00002923 + 8 -11.37082091 5.99885096 + 9 -11.36874922 1.99999999 + 10 -11.36060559 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094812 -11.43472265 -11.38212259 -11.37944726 -11.37090442 -11.37087790 -11.37081820 -11.36868597 -11.36060260 + E(PT2): -11.53111600 -11.45094941 -11.43497588 -11.38212505 -11.37945212 -11.37090716 -11.37088124 -11.37082067 -11.36879715 -11.36060532 + E(BST): -11.53111607 -11.45094952 -11.43490019 -11.38212532 -11.37945138 -11.37090740 -11.37088133 -11.37082091 -11.36874922 -11.36060559 + + + + + =================================================================== + BST Iteration: 119 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225567 seconds (243.43 k allocations: 122.356 MiB) + Compute : 0.010353 seconds (43.54 k allocations: 12.121 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43489821 1.99999973 + 4 -11.38212259 2.00000012 + 5 -11.37944828 0.00003426 + 6 -11.37090448 0.00118569 + 7 -11.37087810 2.00003046 + 8 -11.37081823 5.99884547 + 9 -11.36874638 2.00000013 + 10 -11.36060262 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.677195 seconds (663.12 k allocations: 1.316 GiB, 24.80% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13265 + Iter: 2 13265 → 13265 + Compute Compressed FOIS: 1.693917 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.693917 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13265 + Compute : 0.612005 seconds 6.53e-01 Gb + Compute : 0.004284 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00025187 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000487 + State 6: E(PT2) corr: -0.00000272 + State 7: E(PT2) corr: -0.00000333 + State 8: E(PT2) corr: -0.00000246 + State 9: E(PT2) corr: -0.00011084 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43489821 -11.43515008 + 4 -11.38212259 -11.38212506 + 5 -11.37944828 -11.37945315 + 6 -11.37090448 -11.37090720 + 7 -11.37087810 -11.37088143 + 8 -11.37081823 -11.37082069 + 9 -11.36874638 -11.36885722 + 10 -11.36060262 -11.36060534 + ......................................................................................| + Total time spent building PT1: 0.859250 seconds + FOIS compressed from: 13265 → 13158 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018234 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.654946 seconds (105.73 k allocations: 987.157 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43507445 -11.38212533* -11.37945240 -11.37090745* -11.37088153* -11.37082093* -11.36880961 -11.36060561* R: 2.7e-07* 3.1e-07* 1.2e-04 6.5e-07* 1.6e-05 2.2e-06* 5.0e-06* 1.5e-06* 9.2e-05 1.2e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43507454 -11.38212533* -11.37945241 -11.37090745* -11.37088153* -11.37082093* -11.36880968 -11.36060561* R: 4.0e-08* 7.7e-08* 3.3e-05 4.7e-07* 1.5e-05 1.3e-06* 2.3e-06* 5.7e-07* 3.8e-05 1.5e-06* LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43507454 -11.38212533* -11.37945241* -11.37090745* -11.37088153* -11.37082093* -11.36880969 -11.36060561* R: 8.5e-09* 2.2e-08* 1.5e-05 4.7e-07* 6.4e-06* 6.8e-07* 2.3e-06* 2.3e-07* 4.3e-05 2.1e-06* LinDep: 7.3e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43507455* -11.38212533* -11.37945241* -11.37090745* -11.37088153* -11.37082093* -11.36880970 -11.36060561* R: 2.7e-09* 8.7e-09* 4.9e-06* 2.0e-07* 3.6e-06* 5.0e-07* 1.1e-06* 2.2e-07* 1.8e-05 1.3e-06* LinDep: 5.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43507455* -11.38212533* -11.37945241* -11.37090745* -11.37088153* -11.37082093* -11.36880970* -11.36060561* R: 1.0e-09* 3.9e-09* 1.6e-06* 6.9e-08* 2.4e-06* 2.8e-07* 4.8e-07* 9.4e-08* 7.1e-06* 5.2e-07* LinDep: 8.9e-16* + Diagonalization time: 1.816376 seconds + Compute : 0.106418 seconds (47.62 k allocations: 115.777 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43507455 1.99999948 + 4 -11.38212533 2.00000002 + 5 -11.37945241 0.00003130 + 6 -11.37090745 0.00111336 + 7 -11.37088153 2.00002886 + 8 -11.37082093 5.99891559 + 9 -11.36880970 1.99999999 + 10 -11.36060561 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43489821 -11.38212259 -11.37944828 -11.37090448 -11.37087810 -11.37081823 -11.36874638 -11.36060262 + E(PT2): -11.53111600 -11.45094941 -11.43515008 -11.38212506 -11.37945315 -11.37090720 -11.37088143 -11.37082069 -11.36885722 -11.36060534 + E(BST): -11.53111607 -11.45094952 -11.43507455 -11.38212533 -11.37945241 -11.37090745 -11.37088153 -11.37082093 -11.36880970 -11.36060561 + + + + + =================================================================== + BST Iteration: 120 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223722 seconds (242.63 k allocations: 122.326 MiB) + Compute : 0.010102 seconds (42.66 k allocations: 9.864 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43507257 1.99999973 + 4 -11.38212260 2.00000012 + 5 -11.37944931 0.00003447 + 6 -11.37090452 0.00112006 + 7 -11.37087830 2.00003008 + 8 -11.37081825 5.99891011 + 9 -11.36880686 2.00000013 + 10 -11.36060263 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.200460 seconds (660.58 k allocations: 1.274 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.216959 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.216959 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.863316 seconds 6.56e-01 Gb + Compute : 0.004421 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00025051 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000488 + State 6: E(PT2) corr: -0.00000271 + State 7: E(PT2) corr: -0.00000334 + State 8: E(PT2) corr: -0.00000245 + State 9: E(PT2) corr: -0.00011055 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43507257 -11.43532307 + 4 -11.38212260 -11.38212506 + 5 -11.37944931 -11.37945419 + 6 -11.37090452 -11.37090724 + 7 -11.37087830 -11.37088164 + 8 -11.37081825 -11.37082070 + 9 -11.36880686 -11.36891741 + 10 -11.36060263 -11.36060535 + ......................................................................................| + Total time spent building PT1: 1.197273 seconds + FOIS compressed from: 13311 → 13204 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.188285 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.651788 seconds (106.57 k allocations: 987.196 MiB, 0.50% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094952* -11.43524762 -11.38212533* -11.37945344 -11.37090748* -11.37088173* -11.37082095* -11.36887026 -11.36060562* R: 3.9e-07* 5.2e-07* 1.2e-04 8.2e-07* 1.6e-05 1.4e-06* 5.1e-06* 8.9e-07* 1.0e-04 1.4e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094952* -11.43524771 -11.38212533* -11.37945344 -11.37090748* -11.37088173* -11.37082095* -11.36887035 -11.36060562* R: 6.2e-08* 1.5e-07* 3.1e-05 4.5e-07* 2.4e-05 1.7e-06* 2.1e-06* 3.1e-07* 3.7e-05 1.3e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094952* -11.43524771 -11.38212533* -11.37945344* -11.37090748* -11.37088173* -11.37082095* -11.36887036 -11.36060562* R: 1.3e-08* 4.4e-08* 1.9e-05 5.2e-07* 8.9e-06* 8.1e-07* 2.6e-06* 1.3e-07* 4.6e-05 2.1e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094952* -11.43524772* -11.38212533* -11.37945344* -11.37090748* -11.37088173* -11.37082095* -11.36887037 -11.36060562* R: 3.6e-09* 1.7e-08* 5.6e-06* 2.1e-07* 3.9e-06* 4.6e-07* 1.2e-06* 9.8e-08* 2.0e-05 1.4e-06* LinDep: 5.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094952* -11.43524772* -11.38212533* -11.37945344* -11.37090748* -11.37088173* -11.37082095* -11.36887037* -11.36060562* R: 1.3e-09* 6.5e-09* 1.9e-06* 8.5e-08* 2.4e-06* 2.7e-07* 5.4e-07* 5.8e-08* 8.6e-06* 6.4e-07* LinDep: 4.0e-15* + Diagonalization time: 1.736920 seconds + Compute : 0.120180 seconds (49.20 k allocations: 149.730 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094952 2.00000001 + 3 -11.43524772 1.99999949 + 4 -11.38212533 2.00000002 + 5 -11.37945344 0.00003146 + 6 -11.37090748 0.00107362 + 7 -11.37088173 2.00002820 + 8 -11.37082095 5.99895475 + 9 -11.36887037 2.00000000 + 10 -11.36060562 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43507257 -11.38212260 -11.37944931 -11.37090452 -11.37087830 -11.37081825 -11.36880686 -11.36060263 + E(PT2): -11.53111600 -11.45094941 -11.43532307 -11.38212506 -11.37945419 -11.37090724 -11.37088164 -11.37082070 -11.36891741 -11.36060535 + E(BST): -11.53111607 -11.45094952 -11.43524772 -11.38212533 -11.37945344 -11.37090748 -11.37088173 -11.37082095 -11.36887037 -11.36060562 + + + + + =================================================================== + BST Iteration: 121 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225009 seconds (243.60 k allocations: 122.368 MiB) + Compute : 0.010518 seconds (43.47 k allocations: 12.118 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43524574 1.99999973 + 4 -11.38212260 2.00000012 + 5 -11.37945035 0.00003463 + 6 -11.37090456 0.00108030 + 7 -11.37087850 2.00002941 + 8 -11.37081827 5.99894929 + 9 -11.36886753 2.00000014 + 10 -11.36060265 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.377268 seconds (662.55 k allocations: 1.316 GiB, 11.33% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.393577 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.393577 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.615144 seconds 6.56e-01 Gb + Compute : 0.004350 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00024916 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000489 + State 6: E(PT2) corr: -0.00000271 + State 7: E(PT2) corr: -0.00000335 + State 8: E(PT2) corr: -0.00000245 + State 9: E(PT2) corr: -0.00011042 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43524574 -11.43549490 + 4 -11.38212260 -11.38212507 + 5 -11.37945035 -11.37945524 + 6 -11.37090456 -11.37090727 + 7 -11.37087850 -11.37088185 + 8 -11.37081827 -11.37082072 + 9 -11.36886753 -11.36897795 + 10 -11.36060265 -11.36060536 + ......................................................................................| + Total time spent building PT1: 0.863942 seconds + FOIS compressed from: 13311 → 13204 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017904 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.653796 seconds (105.79 k allocations: 987.207 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43541965 -11.38212534* -11.37945448 -11.37090752* -11.37088194* -11.37082097* -11.36893128 -11.36060564* R: 2.7e-07* 3.2e-07* 1.2e-04 7.8e-07* 1.6e-05 1.2e-06* 5.5e-06* 5.7e-07* 1.1e-04 1.4e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43541974 -11.38212534* -11.37945448 -11.37090752* -11.37088194* -11.37082097* -11.36893138 -11.36060564* R: 4.2e-08* 8.0e-08* 3.1e-05 4.7e-07* 2.3e-05 1.6e-06* 2.2e-06* 2.2e-07* 3.9e-05 1.5e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43541975 -11.38212534* -11.37945449* -11.37090752* -11.37088194* -11.37082097* -11.36893139 -11.36060564* R: 8.7e-09* 2.5e-08* 1.8e-05 5.1e-07* 7.3e-06* 6.9e-07* 2.7e-06* 9.3e-08* 4.7e-05 2.1e-06* LinDep: 1.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43541975* -11.38212534* -11.37945449* -11.37090752* -11.37088194* -11.37082097* -11.36893140 -11.36060564* R: 2.7e-09* 1.1e-08* 5.5e-06* 1.9e-07* 3.7e-06* 4.4e-07* 1.0e-06* 7.4e-08* 1.7e-05 1.3e-06* LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43541975* -11.38212534* -11.37945449* -11.37090752* -11.37088194* -11.37082097* -11.36893140* -11.36060564* R: 1.1e-09* 4.8e-09* 1.7e-06* 7.7e-08* 2.3e-06* 2.6e-07* 5.2e-07* 4.3e-08* 8.3e-06* 5.8e-07* LinDep: 4.4e-15* + Diagonalization time: 2.382941 seconds + Compute : 0.303254 seconds (47.58 k allocations: 115.777 MiB, 75.58% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43541975 1.99999949 + 4 -11.38212534 2.00000002 + 5 -11.37945449 0.00003168 + 6 -11.37090752 0.00102800 + 7 -11.37088194 2.00002766 + 8 -11.37082097 5.99899972 + 9 -11.36893140 2.00000000 + 10 -11.36060564 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43524574 -11.38212260 -11.37945035 -11.37090456 -11.37087850 -11.37081827 -11.36886753 -11.36060265 + E(PT2): -11.53111600 -11.45094941 -11.43549490 -11.38212507 -11.37945524 -11.37090727 -11.37088185 -11.37082072 -11.36897795 -11.36060536 + E(BST): -11.53111607 -11.45094953 -11.43541975 -11.38212534 -11.37945449 -11.37090752 -11.37088194 -11.37082097 -11.36893140 -11.36060564 + + + + + =================================================================== + BST Iteration: 122 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225556 seconds (243.04 k allocations: 122.338 MiB, 2.26% gc time) + Compute : 0.010325 seconds (43.59 k allocations: 12.124 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43541778 1.99999974 + 4 -11.38212261 2.00000012 + 5 -11.37945139 0.00003485 + 6 -11.37090460 0.00103467 + 7 -11.37087871 2.00002887 + 8 -11.37081829 5.99899426 + 9 -11.36892857 2.00000014 + 10 -11.36060266 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.239288 seconds (663.24 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.256102 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.256102 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.625229 seconds 6.56e-01 Gb + Compute : 0.004592 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00024783 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000491 + State 6: E(PT2) corr: -0.00000271 + State 7: E(PT2) corr: -0.00000337 + State 8: E(PT2) corr: -0.00000245 + State 9: E(PT2) corr: -0.00011038 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43541778 -11.43566561 + 4 -11.38212261 -11.38212507 + 5 -11.37945139 -11.37945629 + 6 -11.37090460 -11.37090731 + 7 -11.37087871 -11.37088208 + 8 -11.37081829 -11.37082074 + 9 -11.36892857 -11.36903895 + 10 -11.36060266 -11.36060538 + ......................................................................................| + Total time spent building PT1: 0.876695 seconds + FOIS compressed from: 13311 → 13204 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017812 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.814098 seconds (105.75 k allocations: 987.175 MiB, 19.38% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43559059 -11.38212534* -11.37945553 -11.37090756* -11.37088216* -11.37082099* -11.36899285 -11.36060565* R: 2.7e-07* 3.2e-07* 1.2e-04 9.1e-07* 1.6e-05 1.1e-06* 6.6e-06* 4.9e-07* 1.3e-04 1.5e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43559069 -11.38212534* -11.37945553 -11.37090756* -11.37088216* -11.37082099* -11.36899297 -11.36060565* R: 4.2e-08* 7.8e-08* 3.2e-05 4.9e-07* 2.2e-05 1.6e-06* 2.3e-06* 2.2e-07* 4.0e-05 1.5e-06* LinDep: 1.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43559069 -11.38212534* -11.37945553* -11.37090756* -11.37088216* -11.37082099* -11.36899299 -11.36060565* R: 8.9e-09* 2.3e-08* 1.7e-05 4.8e-07* 7.9e-06* 7.5e-07* 2.7e-06* 9.9e-08* 4.5e-05 2.1e-06* LinDep: 1.3e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43559069* -11.38212534* -11.37945553* -11.37090756* -11.37088216* -11.37082099* -11.36899299 -11.36060565* R: 2.9e-09* 9.2e-09* 5.3e-06* 2.1e-07* 3.9e-06* 4.4e-07* 1.2e-06* 6.2e-08* 2.0e-05 1.3e-06* LinDep: 1.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43559069* -11.38212534* -11.37945553* -11.37090756* -11.37088216* -11.37082099* -11.36899299* -11.36060565* R: 1.1e-09* 4.0e-09* 1.5e-06* 7.2e-08* 2.3e-06* 2.6e-07* 5.0e-07* 3.6e-08* 8.3e-06* 5.4e-07* LinDep: 0.0e+00* + Diagonalization time: 1.748474 seconds + Compute : 0.118678 seconds (49.59 k allocations: 149.744 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43559069 1.99999949 + 4 -11.38212534 2.00000002 + 5 -11.37945553 0.00003181 + 6 -11.37090756 0.00098830 + 7 -11.37088216 2.00002705 + 8 -11.37082099 5.99903887 + 9 -11.36899299 2.00000000 + 10 -11.36060565 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43541778 -11.38212261 -11.37945139 -11.37090460 -11.37087871 -11.37081829 -11.36892857 -11.36060266 + E(PT2): -11.53111600 -11.45094941 -11.43566561 -11.38212507 -11.37945629 -11.37090731 -11.37088208 -11.37082074 -11.36903895 -11.36060538 + E(BST): -11.53111607 -11.45094953 -11.43559069 -11.38212534 -11.37945553 -11.37090756 -11.37088216 -11.37082099 -11.36899299 -11.36060565 + + + + + =================================================================== + BST Iteration: 123 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.221443 seconds (242.98 k allocations: 122.341 MiB) + Compute : 0.010039 seconds (43.64 k allocations: 12.124 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43558873 1.99999974 + 4 -11.38212261 2.00000012 + 5 -11.37945244 0.00003499 + 6 -11.37090464 0.00099496 + 7 -11.37087893 2.00002826 + 8 -11.37081831 5.99903342 + 9 -11.36899017 2.00000014 + 10 -11.36060268 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.688879 seconds (663.07 k allocations: 1.316 GiB, 24.69% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.705197 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.705197 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.612175 seconds 5.35e-01 Gb + Compute : 0.005217 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00024653 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000492 + State 6: E(PT2) corr: -0.00000270 + State 7: E(PT2) corr: -0.00000339 + State 8: E(PT2) corr: -0.00000244 + State 9: E(PT2) corr: -0.00011063 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43558873 -11.43583526 + 4 -11.38212261 -11.38212508 + 5 -11.37945244 -11.37945735 + 6 -11.37090464 -11.37090734 + 7 -11.37087893 -11.37088232 + 8 -11.37081831 -11.37082076 + 9 -11.36899017 -11.36910079 + 10 -11.36060268 -11.36060539 + ......................................................................................| + Total time spent building PT1: 0.855701 seconds + FOIS compressed from: 13311 → 13204 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018937 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.614214 seconds (97.71 k allocations: 781.422 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43576054 -11.38212535* -11.37945658 -11.37090759* -11.37088240* -11.37082100* -11.36905537 -11.36060566* R: 2.8e-07* 3.3e-07* 1.3e-04 1.1e-06* 1.6e-05 1.1e-06* 8.0e-06* 4.6e-07* 1.5e-04 1.6e-06* LinDep: 2.0e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43576064 -11.38212535* -11.37945658 -11.37090759* -11.37088240* -11.37082100* -11.36905553 -11.36060566* R: 4.2e-08* 8.3e-08* 3.1e-05 4.9e-07* 2.3e-05 1.6e-06* 2.5e-06* 2.1e-07* 4.1e-05 1.5e-06* LinDep: 2.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43576065 -11.38212535* -11.37945658* -11.37090759* -11.37088240* -11.37082100* -11.36905555 -11.36060566* R: 8.5e-09* 2.6e-08* 1.7e-05 4.9e-07* 7.8e-06* 7.2e-07* 2.8e-06* 1.1e-07* 4.7e-05 2.1e-06* LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43576065* -11.38212535* -11.37945659* -11.37090759* -11.37088240* -11.37082100* -11.36905555 -11.36060566* R: 2.7e-09* 1.2e-08* 5.3e-06* 2.0e-07* 4.1e-06* 4.5e-07* 1.2e-06* 8.1e-08* 1.9e-05 1.3e-06* LinDep: 6.7e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43576065* -11.38212535* -11.37945659* -11.37090759* -11.37088240* -11.37082100* -11.36905556* -11.36060566* R: 1.1e-09* 5.4e-09* 1.7e-06* 8.0e-08* 2.8e-06* 3.1e-07* 6.1e-07* 3.8e-08* 9.5e-06* 5.9e-07* LinDep: 2.2e-16* + Diagonalization time: 1.734913 seconds + Compute : 0.122286 seconds (49.46 k allocations: 149.739 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43576065 1.99999950 + 4 -11.38212535 2.00000002 + 5 -11.37945659 0.00003206 + 6 -11.37090759 0.00094385 + 7 -11.37088240 2.00002645 + 8 -11.37082100 5.99908279 + 9 -11.36905556 2.00000001 + 10 -11.36060566 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43558873 -11.38212261 -11.37945244 -11.37090464 -11.37087893 -11.37081831 -11.36899017 -11.36060268 + E(PT2): -11.53111600 -11.45094941 -11.43583526 -11.38212508 -11.37945735 -11.37090734 -11.37088232 -11.37082076 -11.36910079 -11.36060539 + E(BST): -11.53111607 -11.45094953 -11.43576065 -11.38212535 -11.37945659 -11.37090759 -11.37088240 -11.37082100 -11.36905556 -11.36060566 + + + + + =================================================================== + BST Iteration: 124 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.220380 seconds (242.75 k allocations: 120.997 MiB) + Compute : 0.011461 seconds (43.64 k allocations: 12.124 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43575869 1.99999975 + 4 -11.38212262 2.00000012 + 5 -11.37945349 0.00003523 + 6 -11.37090468 0.00095050 + 7 -11.37087916 2.00002766 + 8 -11.37081833 5.99907734 + 9 -11.36905273 2.00000015 + 10 -11.36060269 2.00000011 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.280140 seconds (663.19 k allocations: 1.316 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.296958 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.296958 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.724640 seconds 6.56e-01 Gb + Compute : 0.004373 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00024526 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000493 + State 6: E(PT2) corr: -0.00000270 + State 7: E(PT2) corr: -0.00000342 + State 8: E(PT2) corr: -0.00000244 + State 9: E(PT2) corr: -0.00011118 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43575869 -11.43600395 + 4 -11.38212262 -11.38212508 + 5 -11.37945349 -11.37945842 + 6 -11.37090468 -11.37090738 + 7 -11.37087916 -11.37088258 + 8 -11.37081833 -11.37082077 + 9 -11.36905273 -11.36916392 + 10 -11.36060269 -11.36060541 + ......................................................................................| + Total time spent building PT1: 0.989523 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017896 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.825475 seconds (106.47 k allocations: 987.185 MiB, 19.52% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43592964 -11.38212536* -11.37945764 -11.37090763* -11.37088265 -11.37082102* -11.36911940 -11.36060568* R: 2.9e-07* 3.3e-07* 1.4e-04 1.4e-06* 1.6e-05 1.1e-06* 1.0e-05 4.6e-07* 1.9e-04 1.9e-06* LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43592976 -11.38212536* -11.37945764 -11.37090763* -11.37088265* -11.37082102* -11.36911965 -11.36060568* R: 4.3e-08* 8.2e-08* 3.2e-05 5.1e-07* 2.5e-05 1.7e-06* 2.7e-06* 2.0e-07* 4.5e-05 1.5e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43592976 -11.38212536* -11.37945764* -11.37090763* -11.37088265* -11.37082102* -11.36911966 -11.36060568* R: 9.3e-09* 2.4e-08* 1.7e-05 5.0e-07* 9.2e-06* 8.5e-07* 3.0e-06* 9.8e-08* 4.9e-05 2.1e-06* LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43592976* -11.38212536* -11.37945764* -11.37090763* -11.37088265* -11.37082102* -11.36911967 -11.36060568* R: 3.0e-09* 1.0e-08* 4.8e-06* 1.9e-07* 4.2e-06* 4.6e-07* 1.2e-06* 5.8e-08* 2.0e-05 1.2e-06* LinDep: 4.4e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43592976* -11.38212536* -11.37945764* -11.37090763* -11.37088265* -11.37082102* -11.36911967* -11.36060568* R: 1.1e-09* 4.5e-09* 1.5e-06* 7.2e-08* 2.4e-06* 2.7e-07* 5.5e-07* 3.3e-08* 8.8e-06* 5.4e-07* LinDep: 1.3e-15* + Diagonalization time: 1.875921 seconds + Compute : 0.131390 seconds (49.66 k allocations: 149.744 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43592976 1.99999950 + 4 -11.38212536 2.00000002 + 5 -11.37945764 0.00003220 + 6 -11.37090763 0.00090911 + 7 -11.37088265 2.00002588 + 8 -11.37082102 5.99911700 + 9 -11.36911967 2.00000001 + 10 -11.36060568 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43575869 -11.38212262 -11.37945349 -11.37090468 -11.37087916 -11.37081833 -11.36905273 -11.36060269 + E(PT2): -11.53111600 -11.45094941 -11.43600395 -11.38212508 -11.37945842 -11.37090738 -11.37088258 -11.37082077 -11.36916392 -11.36060541 + E(BST): -11.53111607 -11.45094953 -11.43592976 -11.38212536 -11.37945764 -11.37090763 -11.37088265 -11.37082102 -11.36911967 -11.36060568 + + + + + =================================================================== + BST Iteration: 125 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.245528 seconds (242.98 k allocations: 122.339 MiB) + Compute : 0.009877 seconds (42.54 k allocations: 9.858 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43592781 1.99999975 + 4 -11.38212262 2.00000012 + 5 -11.37945455 0.00003537 + 6 -11.37090471 0.00091574 + 7 -11.37087941 2.00002709 + 8 -11.37081835 5.99911155 + 9 -11.36911686 2.00000015 + 10 -11.36060270 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.669721 seconds (660.50 k allocations: 1.274 GiB, 24.45% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.686644 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.686644 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.612611 seconds 6.56e-01 Gb + Compute : 0.004302 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00024408 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000494 + State 6: E(PT2) corr: -0.00000270 + State 7: E(PT2) corr: -0.00000345 + State 8: E(PT2) corr: -0.00000244 + State 9: E(PT2) corr: -0.00011240 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43592781 -11.43617188 + 4 -11.38212262 -11.38212509 + 5 -11.37945455 -11.37945949 + 6 -11.37090471 -11.37090741 + 7 -11.37087941 -11.37088287 + 8 -11.37081835 -11.37082079 + 9 -11.36911686 -11.36922926 + 10 -11.36060270 -11.36060542 + ......................................................................................| + Total time spent building PT1: 0.860523 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017121 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.660973 seconds (107.36 k allocations: 987.251 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43609819 -11.38212536* -11.37945870 -11.37090767* -11.37088293 -11.37082104* -11.36918613 -11.36060569* R: 3.0e-07* 3.5e-07* 1.9e-04 2.0e-06* 1.6e-05 1.1e-06* 1.5e-05 4.9e-07* 2.6e-04 2.5e-06* LinDep: 2.7e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43609838 -11.38212536* -11.37945871 -11.37090767* -11.37088293* -11.37082104* -11.36918660 -11.36060569* R: 4.4e-08* 8.5e-08* 3.3e-05 5.3e-07* 2.3e-05 1.7e-06* 3.1e-06* 2.3e-07* 4.9e-05 1.5e-06* LinDep: 2.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43609838 -11.38212536* -11.37945871* -11.37090767* -11.37088293* -11.37082104* -11.36918662 -11.36060569* R: 9.1e-09* 2.6e-08* 1.7e-05 5.0e-07* 7.8e-06* 7.4e-07* 3.2e-06* 1.2e-07* 5.0e-05 2.1e-06* LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43609838* -11.38212536* -11.37945871* -11.37090767* -11.37088293* -11.37082104* -11.36918663 -11.36060569* R: 2.8e-09* 1.2e-08* 5.3e-06* 2.1e-07* 4.0e-06* 4.3e-07* 1.4e-06* 8.3e-08* 2.1e-05 1.3e-06* LinDep: 2.7e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43609838* -11.38212536* -11.37945871* -11.37090767* -11.37088293* -11.37082104* -11.36918663 -11.36060569* R: 1.1e-09* 5.5e-09* 1.8e-06* 9.2e-08* 3.0e-06* 3.3e-07* 7.4e-07* 4.1e-08* 1.1e-05 6.7e-07* LinDep: 3.3e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094953* -11.43609838* -11.38212536* -11.37945871* -11.37090767* -11.37088293* -11.37082104* -11.36918663* -11.36060569* R: 3.8e-10* 1.9e-09* 7.2e-07* 4.6e-08* 1.4e-06* 1.8e-07* 4.3e-07* 2.3e-08* 6.5e-06* 3.9e-07* LinDep: 5.8e-15* + Diagonalization time: 2.205995 seconds + Compute : 0.119501 seconds (49.75 k allocations: 149.747 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43609838 1.99999950 + 4 -11.38212536 2.00000002 + 5 -11.37945871 0.00003242 + 6 -11.37090767 0.00086847 + 7 -11.37088293 2.00002541 + 8 -11.37082104 5.99915701 + 9 -11.36918663 2.00000002 + 10 -11.36060569 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43592781 -11.38212262 -11.37945455 -11.37090471 -11.37087941 -11.37081835 -11.36911686 -11.36060270 + E(PT2): -11.53111600 -11.45094941 -11.43617188 -11.38212509 -11.37945949 -11.37090741 -11.37088287 -11.37082079 -11.36922926 -11.36060542 + E(BST): -11.53111607 -11.45094953 -11.43609838 -11.38212536 -11.37945871 -11.37090767 -11.37088293 -11.37082104 -11.36918663 -11.36060569 + + + + + =================================================================== + BST Iteration: 126 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.228966 seconds (242.81 k allocations: 88.680 MiB) + Compute : 0.010170 seconds (43.52 k allocations: 12.122 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43609643 1.99999975 + 4 -11.38212263 2.00000012 + 5 -11.37945561 0.00003559 + 6 -11.37090475 0.00087510 + 7 -11.37087969 2.00002662 + 8 -11.37081837 5.99915157 + 9 -11.36918382 2.00000016 + 10 -11.36060272 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.298399 seconds (662.50 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.322214 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.322214 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 1.287669 seconds 6.56e-01 Gb + Compute : 0.004524 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00024305 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000495 + State 6: E(PT2) corr: -0.00000270 + State 7: E(PT2) corr: -0.00000350 + State 8: E(PT2) corr: -0.00000244 + State 9: E(PT2) corr: -0.00011491 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43609643 -11.43633948 + 4 -11.38212263 -11.38212510 + 5 -11.37945561 -11.37946057 + 6 -11.37090475 -11.37090745 + 7 -11.37087969 -11.37088319 + 8 -11.37081837 -11.37082081 + 9 -11.36918382 -11.36929873 + 10 -11.36060272 -11.36060544 + ......................................................................................| + Total time spent building PT1: 1.557590 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018807 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.673150 seconds (106.75 k allocations: 953.547 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43626694 -11.38212537* -11.37945977 -11.37090770* -11.37088325 -11.37082105* -11.36925835 -11.36060571* R: 3.2e-07* 4.0e-07* 3.1e-04 3.4e-06* 1.6e-05 1.1e-06* 2.6e-05 5.0e-07* 4.3e-04 3.9e-06* LinDep: 1.7e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43626739 -11.38212537* -11.37945978 -11.37090770* -11.37088326* -11.37082105* -11.36925957 -11.36060571* R: 4.9e-08* 9.2e-08* 3.7e-05 5.7e-07* 1.6e-05 1.1e-06* 3.8e-06* 2.1e-07* 6.0e-05 1.4e-06* LinDep: 3.3e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43626740 -11.38212537* -11.37945978* -11.37090770* -11.37088326* -11.37082105* -11.36925960 -11.36060571* R: 1.1e-08* 2.7e-08* 1.6e-05 4.9e-07* 6.9e-06* 6.6e-07* 3.5e-06* 9.2e-08* 5.3e-05 2.0e-06* LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43626740* -11.38212537* -11.37945978* -11.37090770* -11.37088326* -11.37082105* -11.36925961 -11.36060571* R: 3.3e-09* 1.1e-08* 5.1e-06* 2.3e-07* 3.8e-06* 4.2e-07* 1.7e-06* 5.4e-08* 2.5e-05 1.4e-06* LinDep: 4.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43626740* -11.38212537* -11.37945978* -11.37090770* -11.37088326* -11.37082105* -11.36925961* -11.36060571* R: 1.1e-09* 4.7e-09* 1.7e-06* 8.1e-08* 2.5e-06* 2.7e-07* 6.9e-07* 3.3e-08* 1.0e-05* 5.6e-07* LinDep: 1.3e-15* + Diagonalization time: 2.092790 seconds + Compute : 0.141715 seconds (49.85 k allocations: 149.756 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43626740 1.99999951 + 4 -11.38212537 2.00000002 + 5 -11.37945978 0.00003268 + 6 -11.37090770 0.00083384 + 7 -11.37088326 2.00002488 + 8 -11.37082105 5.99919112 + 9 -11.36925961 2.00000002 + 10 -11.36060571 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43609643 -11.38212263 -11.37945561 -11.37090475 -11.37087969 -11.37081837 -11.36918382 -11.36060272 + E(PT2): -11.53111600 -11.45094941 -11.43633948 -11.38212510 -11.37946057 -11.37090745 -11.37088319 -11.37082081 -11.36929873 -11.36060544 + E(BST): -11.53111607 -11.45094953 -11.43626740 -11.38212537 -11.37945978 -11.37090770 -11.37088326 -11.37082105 -11.36925961 -11.36060571 + + + + + =================================================================== + BST Iteration: 127 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.263042 seconds (243.15 k allocations: 122.341 MiB) + Compute : 0.010613 seconds (43.65 k allocations: 12.125 MiB) + Root Energy S2 + 1 -11.53111508 0.00000095 + 2 -11.45094813 2.00000025 + 3 -11.43626545 1.99999976 + 4 -11.38212263 2.00000012 + 5 -11.37945668 0.00003585 + 6 -11.37090479 0.00084045 + 7 -11.37088002 2.00002609 + 8 -11.37081839 5.99918568 + 9 -11.36925681 2.00000017 + 10 -11.36060273 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.587976 seconds (662.38 k allocations: 1.316 GiB, 10.09% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.611451 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.611451 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 1.022206 seconds 6.56e-01 Gb + Compute : 0.004450 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00024250 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000497 + State 6: E(PT2) corr: -0.00000269 + State 7: E(PT2) corr: -0.00000359 + State 8: E(PT2) corr: -0.00000244 + State 9: E(PT2) corr: -0.00012096 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43626545 -11.43650796 + 4 -11.38212263 -11.38212510 + 5 -11.37945668 -11.37946165 + 6 -11.37090479 -11.37090748 + 7 -11.37088002 -11.37088361 + 8 -11.37081839 -11.37082082 + 9 -11.36925681 -11.36937777 + 10 -11.36060273 -11.36060545 + ......................................................................................| + Total time spent building PT1: 1.380642 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.022908 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.873881 seconds (107.27 k allocations: 987.215 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43643900 -11.38212537* -11.37946085 -11.37090773* -11.37088370 -11.37082107* -11.36934706 -11.36060572* R: 4.5e-07* 6.9e-07* 8.0e-04 8.5e-06* 1.6e-05 1.2e-06* 6.9e-05 6.7e-07* 1.1e-03 9.4e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43644192 -11.38212537* -11.37946085 -11.37090773* -11.37088373* -11.37082107* -11.36935453 -11.36060572* R: 7.4e-08* 1.3e-07* 5.7e-05 8.8e-07* 2.5e-05 1.8e-06* 7.4e-06* 2.5e-07* 1.1e-04 1.7e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43644193 -11.38212537* -11.37946086* -11.37090773* -11.37088373* -11.37082107* -11.36935461 -11.36060572* R: 1.6e-08* 4.5e-08* 2.6e-05 7.0e-07* 9.1e-06* 8.4e-07* 5.8e-06* 1.2e-07* 8.3e-05 2.2e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43644194* -11.38212537* -11.37946086* -11.37090773* -11.37088373* -11.37082107* -11.36935464 -11.36060572* R: 4.1e-09* 2.0e-08* 7.4e-06* 3.0e-07* 4.1e-06* 4.7e-07* 2.7e-06* 7.7e-08* 3.8e-05 1.6e-06* LinDep: 0.0e+00* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43644194* -11.38212537* -11.37946086* -11.37090773* -11.37088373* -11.37082107* -11.36935465 -11.36060572* R: 1.4e-09* 7.0e-09* 2.8e-06* 1.3e-07* 2.6e-06* 2.8e-07* 1.2e-06* 4.8e-08* 1.7e-05 8.2e-07* LinDep: 4.6e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094953* -11.43644194* -11.38212537* -11.37946086* -11.37090773* -11.37088373* -11.37082107* -11.36935465* -11.36060572* R: 5.1e-10* 2.6e-09* 1.1e-06* 6.4e-08* 1.5e-06* 1.7e-07* 7.3e-07* 2.5e-08* 9.8e-06* 4.6e-07* LinDep: 1.1e-15* + Diagonalization time: 3.513754 seconds + Compute : 0.095995 seconds (49.85 k allocations: 149.714 MiB, 22.25% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43644194 1.99999951 + 4 -11.38212537 2.00000002 + 5 -11.37946086 0.00003293 + 6 -11.37090773 0.00079443 + 7 -11.37088373 2.00002435 + 8 -11.37082107 5.99923000 + 9 -11.36935465 2.00000003 + 10 -11.36060572 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43626545 -11.38212263 -11.37945668 -11.37090479 -11.37088002 -11.37081839 -11.36925681 -11.36060273 + E(PT2): -11.53111600 -11.45094941 -11.43650796 -11.38212510 -11.37946165 -11.37090748 -11.37088361 -11.37082082 -11.36937777 -11.36060545 + E(BST): -11.53111607 -11.45094953 -11.43644194 -11.38212537 -11.37946086 -11.37090773 -11.37088373 -11.37082107 -11.36935465 -11.36060572 + + + + + =================================================================== + BST Iteration: 128 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.453150 seconds (244.02 k allocations: 122.377 MiB, 49.33% gc time) + Compute : 0.010187 seconds (43.27 k allocations: 10.212 MiB) + Root Energy S2 + 1 -11.53111508 0.00000095 + 2 -11.45094813 2.00000025 + 3 -11.43643999 1.99999976 + 4 -11.38212264 2.00000012 + 5 -11.37945776 0.00003610 + 6 -11.37090482 0.00080104 + 7 -11.37088050 2.00002557 + 8 -11.37081840 5.99922456 + 9 -11.36935186 2.00000018 + 10 -11.36060275 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.208314 seconds (662.85 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.227986 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.227986 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.738372 seconds 6.56e-01 Gb + Compute : 0.004682 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00024429 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000498 + State 6: E(PT2) corr: -0.00000269 + State 7: E(PT2) corr: -0.00000388 + State 8: E(PT2) corr: -0.00000243 + State 9: E(PT2) corr: -0.00014401 + State 10: E(PT2) corr: -0.00000272 + Root E(0) E(2) + 1 -11.53111508 -11.53111600 + 2 -11.45094813 -11.45094941 + 3 -11.43643999 -11.43668429 + 4 -11.38212264 -11.38212511 + 5 -11.37945776 -11.37946274 + 6 -11.37090482 -11.37090751 + 7 -11.37088050 -11.37088438 + 8 -11.37081840 -11.37082084 + 9 -11.36935186 -11.36949587 + 10 -11.36060275 -11.36060547 + ......................................................................................| + Total time spent building PT1: 1.028392 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6013 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.021799 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6013 + Cache Hamiltonian: 0.919629 seconds (168.89 k allocations: 988.870 MiB, 16.90% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43661974 -11.38212539 -11.37946193 -11.37090777* -11.37088423 -11.37082108* -11.36945111 -11.36060574 R: 8.1e-07* 1.5e-06* 1.7e-03 1.7e-05 1.6e-05 1.8e-06* 1.4e-04 1.3e-06* 2.0e-03 1.7e-05 LinDep: 2.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43663763 -11.38212539* -11.37946194 -11.37090777* -11.37088443 -11.37082108* -11.36949167 -11.36060575* R: 1.2e-07* 1.8e-07* 1.2e-04 1.8e-06* 2.3e-05 1.6e-06* 1.8e-05 3.4e-07* 2.4e-04 2.9e-06* LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43663767 -11.38212539* -11.37946194* -11.37090777* -11.37088443* -11.37082108* -11.36949191 -11.36060575* R: 2.6e-08* 5.4e-08* 3.6e-05 1.1e-06* 8.0e-06* 7.5e-07* 9.3e-06* 1.6e-07* 1.4e-04 3.3e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43663767* -11.38212539* -11.37946194* -11.37090777* -11.37088444* -11.37082108* -11.36949198 -11.36060575* R: 7.6e-09* 2.0e-08* 9.5e-06* 3.2e-07* 4.9e-06* 5.0e-07* 2.8e-06* 7.7e-08* 4.3e-05 1.4e-06* LinDep: 2.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43663767* -11.38212539* -11.37946194* -11.37090777* -11.37088444* -11.37082108* -11.36949199 -11.36060575* R: 2.2e-09* 8.7e-09* 3.9e-06* 1.4e-07* 3.0e-06* 3.4e-07* 1.2e-06* 5.1e-08* 1.9e-05 6.9e-07* LinDep: 1.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094953* -11.43663767* -11.38212539* -11.37946194* -11.37090777* -11.37088444* -11.37082108* -11.36949199 -11.36060575* R: 7.5e-10* 3.5e-09* 1.8e-06* 7.8e-08* 1.5e-06* 1.8e-07* 8.0e-07* 2.8e-08* 1.1e-05 4.9e-07* LinDep: 3.8e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094953* -11.43663767* -11.38212539* -11.37946194* -11.37090777* -11.37088444* -11.37082108* -11.36949199* -11.36060575* R: 2.8e-10* 1.4e-09* 8.3e-07* 5.0e-08* 8.1e-07* 1.0e-07* 5.9e-07* 1.4e-08* 7.7e-06* 3.9e-07* LinDep: 4.7e-15* + Diagonalization time: 2.999598 seconds + Compute : 0.131461 seconds (49.74 k allocations: 149.689 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43663767 1.99999952 + 4 -11.38212539 2.00000002 + 5 -11.37946194 0.00003335 + 6 -11.37090777 0.00077487 + 7 -11.37088444 2.00002250 + 8 -11.37082108 5.99925038 + 9 -11.36949199 2.00000007 + 10 -11.36060575 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43643999 -11.38212264 -11.37945776 -11.37090482 -11.37088050 -11.37081840 -11.36935186 -11.36060275 + E(PT2): -11.53111600 -11.45094941 -11.43668429 -11.38212511 -11.37946274 -11.37090751 -11.37088438 -11.37082084 -11.36949587 -11.36060547 + E(BST): -11.53111607 -11.45094953 -11.43663767 -11.38212539 -11.37946194 -11.37090777 -11.37088444 -11.37082108 -11.36949199 -11.36060575 + + + + + =================================================================== + BST Iteration: 129 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6013 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.264702 seconds (243.40 k allocations: 122.359 MiB) + Compute : 0.012857 seconds (43.44 k allocations: 12.115 MiB) + Root Energy S2 + 1 -11.53111508 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43663574 1.99999977 + 4 -11.38212265 2.00000012 + 5 -11.37945884 0.00003653 + 6 -11.37090486 0.00078149 + 7 -11.37088122 2.00002371 + 8 -11.37081842 5.99924494 + 9 -11.36948920 2.00000021 + 10 -11.36060277 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.925636 seconds (663.23 k allocations: 1.316 GiB, 23.03% gc time) + Now collect thread results : 0.000032 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.952134 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.952134 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.784706 seconds 6.56e-01 Gb + Compute : 0.006624 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000129 + State 3: E(PT2) corr: -0.00024770 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000499 + State 6: E(PT2) corr: -0.00000269 + State 7: E(PT2) corr: -0.00000441 + State 8: E(PT2) corr: -0.00000243 + State 9: E(PT2) corr: -0.00015182 + State 10: E(PT2) corr: -0.00000273 + Root E(0) E(2) + 1 -11.53111508 -11.53111599 + 2 -11.45094813 -11.45094941 + 3 -11.43663574 -11.43688344 + 4 -11.38212265 -11.38212512 + 5 -11.37945884 -11.37946383 + 6 -11.37090486 -11.37090755 + 7 -11.37088122 -11.37088563 + 8 -11.37081842 -11.37082085 + 9 -11.36948920 -11.36964102 + 10 -11.36060277 -11.36060549 + ......................................................................................| + Total time spent building PT1: 1.215469 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6013 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.020938 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6013 + Cache Hamiltonian: 0.768789 seconds (106.05 k allocations: 986.617 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43677335 -11.38212538 -11.37946302 -11.37090780* -11.37088432 -11.37082110* -11.36949893 -11.36060576 R: 2.8e-06* 4.7e-06* 4.9e-03 4.3e-05 1.7e-05 4.5e-06* 3.6e-04 3.6e-06* 5.0e-03 4.5e-05 LinDep: 5.6e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43691710 -11.38212540* -11.37946303 -11.37090780* -11.37088589 -11.37082110* -11.36974903 -11.36060578* R: 3.6e-07* 5.5e-07* 2.4e-04 3.3e-06* 3.2e-05 2.2e-06* 3.8e-05 8.3e-07* 4.4e-04 4.4e-06* LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43691727 -11.38212540* -11.37946303 -11.37090780* -11.37088589 -11.37082110* -11.36974968 -11.36060578* R: 7.5e-08* 2.1e-07* 7.4e-05 1.2e-06* 1.0e-05 1.0e-06* 1.3e-05 3.6e-07* 1.5e-04 2.1e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43691729 -11.38212540* -11.37946303* -11.37090780* -11.37088589* -11.37082110* -11.36974978 -11.36060578* R: 1.9e-08* 1.2e-07* 3.3e-05 6.8e-07* 4.7e-06* 5.6e-07* 8.0e-06* 2.0e-07* 9.5e-05 2.2e-06* LinDep: 4.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43691729* -11.38212540* -11.37946303* -11.37090780* -11.37088589* -11.37082110* -11.36974982 -11.36060578* R: 5.8e-09* 4.0e-08* 7.9e-06* 2.4e-07* 3.5e-06* 4.0e-07* 3.7e-06* 1.1e-07* 4.5e-05 1.5e-06* LinDep: 3.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094953* -11.43691729* -11.38212540* -11.37946303* -11.37090780* -11.37088589* -11.37082110* -11.36974983 -11.36060578* R: 1.8e-09* 1.3e-08* 2.7e-06* 1.2e-07* 1.7e-06* 2.2e-07* 2.5e-06* 5.4e-08* 3.1e-05 8.9e-07* LinDep: 6.7e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094953* -11.43691729* -11.38212540* -11.37946303* -11.37090780* -11.37088589* -11.37082110* -11.36974984 -11.36060578* R: 5.8e-10* 5.0e-09* 1.0e-06* 4.7e-08* 1.1e-06* 1.5e-07* 9.5e-07* 2.8e-08* 1.1e-05 4.7e-07* LinDep: 1.1e-14* + Iter: 8 SS: 80 E: -11.53111607* -11.45094953* -11.43691729* -11.38212540* -11.37946303* -11.37090780* -11.37088589* -11.37082110* -11.36974984* -11.36060578* R: 2.1e-10* 1.9e-09* 5.0e-07* 2.9e-08* 7.7e-07* 1.1e-07* 5.5e-07* 1.9e-08* 6.4e-06* 2.7e-07* LinDep: 1.4e-14* + Diagonalization time: 3.259129 seconds + Compute : 0.169011 seconds (49.31 k allocations: 149.676 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43691729 1.99999952 + 4 -11.38212540 2.00000002 + 5 -11.37946303 0.00003331 + 6 -11.37090780 0.00072440 + 7 -11.37088589 2.00002320 + 8 -11.37082110 5.99929912 + 9 -11.36974984 2.00000010 + 10 -11.36060578 2.00000002 + ==================================================================| + E(Reference): -11.53111508 -11.45094813 -11.43663574 -11.38212265 -11.37945884 -11.37090486 -11.37088122 -11.37081842 -11.36948920 -11.36060277 + E(PT2): -11.53111599 -11.45094941 -11.43688344 -11.38212512 -11.37946383 -11.37090755 -11.37088563 -11.37082085 -11.36964102 -11.36060549 + E(BST): -11.53111607 -11.45094953 -11.43691729 -11.38212540 -11.37946303 -11.37090780 -11.37088589 -11.37082110 -11.36974984 -11.36060578 + + + + + =================================================================== + BST Iteration: 130 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6013 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.245774 seconds (243.33 k allocations: 122.347 MiB) + Compute : 0.010555 seconds (43.43 k allocations: 12.114 MiB) + Root Energy S2 + 1 -11.53111509 0.00000095 + 2 -11.45094814 2.00000026 + 3 -11.43691536 1.99999977 + 4 -11.38212267 2.00000012 + 5 -11.37945994 0.00003648 + 6 -11.37090490 0.00073094 + 7 -11.37088267 2.00002439 + 8 -11.37081844 5.99929370 + 9 -11.36974706 2.00000025 + 10 -11.36060282 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.432908 seconds (662.82 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.456402 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.456402 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.655311 seconds 6.56e-01 Gb + Compute : 0.004385 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00024406 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000500 + State 6: E(PT2) corr: -0.00000268 + State 7: E(PT2) corr: 0.00000231 + State 8: E(PT2) corr: -0.00000242 + State 9: E(PT2) corr: -0.00015669 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43691536 -11.43715942 + 4 -11.38212267 -11.38212514 + 5 -11.37945994 -11.37946494 + 6 -11.37090490 -11.37090758 + 7 -11.37088267 -11.37088036 + 8 -11.37081844 -11.37082087 + 9 -11.36974706 -11.36990375 + 10 -11.36060282 -11.36060552 + ......................................................................................| + Total time spent building PT1: 1.391199 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6013 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017346 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6013 + Cache Hamiltonian: 0.653219 seconds (106.58 k allocations: 986.588 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43705175 -11.38212540 -11.37946412 -11.37090783* -11.37088602 -11.37082111* -11.36974738 -11.36060579 R: 4.3e-06* 4.9e-06* 4.4e-03 4.2e-05 1.8e-05 7.5e-06* 4.2e-04 6.7e-06* 5.0e-03 4.1e-05 LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43716066 -11.38212542* -11.37946412 -11.37090783* -11.37088801 -11.37082111* -11.36997290 -11.36060580* R: 5.7e-07* 1.0e-06* 1.9e-04 2.8e-06* 3.0e-05 2.4e-06* 3.6e-05 1.5e-06* 3.5e-04 3.6e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43716077 -11.38212542* -11.37946412 -11.37090783* -11.37088801 -11.37082111* -11.36997334 -11.36060580* R: 1.3e-07* 4.9e-07* 6.5e-05 1.2e-06* 1.5e-05 1.2e-06* 1.5e-05 5.0e-07* 1.5e-04 2.0e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43716079 -11.38212542* -11.37946412* -11.37090783* -11.37088801 -11.37082111* -11.36997344 -11.36060580* R: 3.2e-08* 2.4e-07* 3.1e-05 7.3e-07* 7.4e-06* 7.0e-07* 1.1e-05 2.3e-07* 1.0e-04 1.9e-06* LinDep: 5.6e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43716079 -11.38212542* -11.37946412* -11.37090783* -11.37088801* -11.37082111* -11.36997348 -11.36060580* R: 1.0e-08* 8.2e-08* 1.0e-05 3.8e-07* 4.5e-06* 4.7e-07* 6.6e-06* 1.2e-07* 6.3e-05 1.8e-06* LinDep: 4.4e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094953* -11.43716079* -11.38212542* -11.37946412* -11.37090783* -11.37088801* -11.37082111* -11.36997350 -11.36060580* R: 3.2e-09* 3.1e-08* 1.8e-06* 1.0e-07* 2.1e-06* 2.5e-07* 1.8e-06* 6.8e-08* 1.7e-05 7.3e-07* LinDep: 3.8e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094953* -11.43716079* -11.38212542* -11.37946412* -11.37090783* -11.37088801* -11.37082111* -11.36997350* -11.36060580* R: 1.1e-09* 1.5e-08* 8.3e-07* 5.6e-08* 1.3e-06* 1.7e-07* 9.3e-07* 3.9e-08* 8.7e-06* 4.0e-07* LinDep: 0.0e+00* + Diagonalization time: 2.760454 seconds + Compute : 0.106342 seconds (48.41 k allocations: 116.679 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43716079 1.99999952 + 4 -11.38212542 2.00000002 + 5 -11.37946412 0.00003295 + 6 -11.37090783 0.00069888 + 7 -11.37088801 2.00002271 + 8 -11.37082111 5.99932407 + 9 -11.36997350 2.00000020 + 10 -11.36060580 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43691536 -11.38212267 -11.37945994 -11.37090490 -11.37088267 -11.37081844 -11.36974706 -11.36060282 + E(PT2): -11.53111600 -11.45094942 -11.43715942 -11.38212514 -11.37946494 -11.37090758 -11.37088036 -11.37082087 -11.36990375 -11.36060552 + E(BST): -11.53111607 -11.45094953 -11.43716079 -11.38212542 -11.37946412 -11.37090783 -11.37088801 -11.37082111 -11.36997350 -11.36060580 + + + + + =================================================================== + BST Iteration: 131 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6013 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.232512 seconds (242.28 k allocations: 122.304 MiB) + Compute : 0.011823 seconds (43.52 k allocations: 12.119 MiB) + Root Energy S2 + 1 -11.53111509 0.00000094 + 2 -11.45094813 2.00000025 + 3 -11.43715886 1.99999978 + 4 -11.38212269 2.00000011 + 5 -11.37946103 0.00003612 + 6 -11.37090493 0.00070547 + 7 -11.37088479 2.00002391 + 8 -11.37081846 5.99931866 + 9 -11.36997072 2.00000036 + 10 -11.36060283 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.261049 seconds (663.02 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.282516 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.282516 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.702543 seconds 6.56e-01 Gb + Compute : 0.004524 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00023562 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000501 + State 6: E(PT2) corr: -0.00000268 + State 7: E(PT2) corr: -0.00000371 + State 8: E(PT2) corr: -0.00000242 + State 9: E(PT2) corr: -0.00012310 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094813 -11.45094942 + 3 -11.43715886 -11.43739448 + 4 -11.38212269 -11.38212515 + 5 -11.37946103 -11.37946604 + 6 -11.37090493 -11.37090761 + 7 -11.37088479 -11.37088850 + 8 -11.37081846 -11.37082088 + 9 -11.36997072 -11.37009383 + 10 -11.36060283 -11.36060554 + ......................................................................................| + Total time spent building PT1: 0.951960 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6013 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.021266 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6013 + Cache Hamiltonian: 1.303984 seconds (105.08 k allocations: 981.762 MiB, 48.29% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43730778 -11.38212542 -11.37946522 -11.37090786* -11.37088852 -11.37082113* -11.37000589 -11.36060581 R: 5.1e-06* 7.1e-06* 2.8e-03 2.8e-05 1.9e-05 9.1e-06* 3.5e-04 6.9e-06* 3.4e-03 2.7e-05 LinDep: 4.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43735312 -11.38212542* -11.37946522 -11.37090786* -11.37088986 -11.37082113* -11.37011541 -11.36060582* R: 6.7e-07* 1.1e-06* 1.3e-04 2.3e-06* 2.7e-05 2.4e-06* 3.5e-05 1.5e-06* 3.0e-04 2.8e-06* LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43735317 -11.38212542* -11.37946523 -11.37090786* -11.37088986 -11.37082113* -11.37011571 -11.36060582* R: 1.4e-07* 4.7e-07* 4.4e-05 9.1e-07* 1.8e-05 1.5e-06* 1.5e-05 5.4e-07* 1.2e-04 1.4e-06* LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43735318 -11.38212542* -11.37946523* -11.37090786* -11.37088986* -11.37082113* -11.37011576 -11.36060582* R: 3.3e-08* 2.4e-07* 2.0e-05 4.8e-07* 9.0e-06* 9.0e-07* 7.5e-06* 2.7e-07* 6.4e-05 1.3e-06* LinDep: 5.8e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43735318* -11.38212542* -11.37946523* -11.37090786* -11.37088986* -11.37082113* -11.37011578 -11.36060582* R: 1.0e-08* 7.9e-08* 5.9e-06* 2.2e-07* 5.5e-06* 5.8e-07* 3.2e-06* 1.4e-07* 2.6e-05 1.4e-06* LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094953* -11.43735318* -11.38212542* -11.37946523* -11.37090786* -11.37088986* -11.37082113* -11.37011578 -11.36060582* R: 3.2e-09* 2.9e-08* 2.3e-06* 1.4e-07* 2.1e-06* 2.7e-07* 2.7e-06* 8.4e-08* 2.2e-05 9.4e-07* LinDep: 7.8e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094953* -11.43735318* -11.38212542* -11.37946523* -11.37090786* -11.37088986* -11.37082113* -11.37011579 -11.36060582* R: 1.1e-09* 1.2e-08* 1.0e-06* 7.8e-08* 1.2e-06* 1.7e-07* 1.8e-06* 4.3e-08* 1.4e-05 5.7e-07* LinDep: 2.3e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094953* -11.43735318* -11.38212542* -11.37946523* -11.37090786* -11.37088986* -11.37082113* -11.37011579* -11.36060582* R: 3.9e-10* 4.3e-09* 4.2e-07* 3.4e-08* 8.7e-07* 1.2e-07* 8.4e-07* 2.3e-08* 6.6e-06* 3.4e-07* LinDep: 7.0e-15* + Diagonalization time: 3.333049 seconds + Compute : 0.117441 seconds (49.79 k allocations: 149.688 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43735318 1.99999952 + 4 -11.38212542 2.00000002 + 5 -11.37946523 0.00003231 + 6 -11.37090786 0.00067384 + 7 -11.37088986 2.00001810 + 8 -11.37082113 5.99935269 + 9 -11.37011579 2.00000029 + 10 -11.36060582 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094813 -11.43715886 -11.38212269 -11.37946103 -11.37090493 -11.37088479 -11.37081846 -11.36997072 -11.36060283 + E(PT2): -11.53111600 -11.45094942 -11.43739448 -11.38212515 -11.37946604 -11.37090761 -11.37088850 -11.37082088 -11.37009383 -11.36060554 + E(BST): -11.53111607 -11.45094953 -11.43735318 -11.38212542 -11.37946523 -11.37090786 -11.37088986 -11.37082113 -11.37011579 -11.36060582 + + + + + =================================================================== + BST Iteration: 132 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6013 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.244403 seconds (243.28 k allocations: 122.354 MiB) + Compute : 0.010477 seconds (43.66 k allocations: 12.123 MiB) + Root Energy S2 + 1 -11.53111509 0.00000094 + 2 -11.45094814 2.00000025 + 3 -11.43735126 1.99999977 + 4 -11.38212270 2.00000012 + 5 -11.37946213 0.00003548 + 6 -11.37090497 0.00068037 + 7 -11.37088662 2.00001928 + 8 -11.37081848 5.99934730 + 9 -11.37011302 2.00000045 + 10 -11.36060286 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.648760 seconds (662.81 k allocations: 1.316 GiB, 11.94% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.691951 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.691951 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.674860 seconds 6.56e-01 Gb + Compute : 0.004397 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00023415 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000502 + State 6: E(PT2) corr: -0.00000267 + State 7: E(PT2) corr: -0.00000464 + State 8: E(PT2) corr: -0.00000241 + State 9: E(PT2) corr: -0.00011727 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43735126 -11.43758540 + 4 -11.38212270 -11.38212516 + 5 -11.37946213 -11.37946716 + 6 -11.37090497 -11.37090764 + 7 -11.37088662 -11.37089126 + 8 -11.37081848 -11.37082089 + 9 -11.37011302 -11.37023029 + 10 -11.36060286 -11.36060556 + ......................................................................................| + Total time spent building PT1: 0.929495 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017243 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.793285 seconds (106.12 k allocations: 987.182 MiB, 16.29% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43750533 -11.38212543 -11.37946633 -11.37090789* -11.37089120 -11.37082114* -11.37018060 -11.36060583 R: 2.4e-06* 8.2e-06* 2.9e-03 2.8e-05 1.7e-05 4.3e-06* 3.4e-04 3.8e-06* 2.6e-03 2.2e-05 LinDep: 4.4e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43755212 -11.38212544* -11.37946633 -11.37090789* -11.37089224 -11.37082114* -11.37023792 -11.36060583* R: 3.3e-07* 7.4e-07* 1.4e-04 1.9e-06* 3.1e-05 2.2e-06* 2.7e-05 8.6e-07* 2.0e-04 2.2e-06* LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43755218 -11.38212544* -11.37946633 -11.37090789* -11.37089224 -11.37082114* -11.37023807 -11.36060583* R: 7.4e-08* 3.4e-07* 4.7e-05 8.3e-07* 1.0e-05 9.5e-07* 1.2e-05 3.2e-07* 8.7e-05 1.4e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43755219 -11.38212544* -11.37946633* -11.37090789* -11.37089224* -11.37082114* -11.37023810 -11.36060583* R: 1.8e-08* 1.5e-07* 2.1e-05 5.8e-07* 5.3e-06* 5.5e-07* 8.0e-06* 1.5e-07* 5.4e-05 1.7e-06* LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43755219* -11.38212544* -11.37946633* -11.37090789* -11.37089224* -11.37082114* -11.37023812 -11.36060583* R: 6.0e-09* 5.0e-08* 4.8e-06* 2.7e-07* 3.5e-06* 3.9e-07* 4.2e-06* 8.1e-08* 2.6e-05 1.6e-06* LinDep: 4.4e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094953* -11.43755219* -11.38212544* -11.37946634* -11.37090789* -11.37089224* -11.37082114* -11.37023812 -11.36060583* R: 1.9e-09* 2.0e-08* 1.8e-06* 1.2e-07* 1.9e-06* 2.4e-07* 1.9e-06* 4.9e-08* 1.1e-05 7.6e-07* LinDep: 4.4e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094953* -11.43755219* -11.38212544* -11.37946634* -11.37090789* -11.37089224* -11.37082114* -11.37023812* -11.36060583* R: 6.5e-10* 8.7e-09* 9.0e-07* 6.8e-08* 1.1e-06* 1.5e-07* 1.2e-06* 2.7e-08* 6.6e-06* 4.5e-07* LinDep: 2.7e-15* + Diagonalization time: 3.304038 seconds + Compute : 0.086261 seconds (47.68 k allocations: 115.780 MiB, 11.92% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43755219 1.99999953 + 4 -11.38212544 2.00000002 + 5 -11.37946634 0.00003221 + 6 -11.37090789 0.00064534 + 7 -11.37089224 2.00002154 + 8 -11.37082114 5.99937668 + 9 -11.37023812 2.00000043 + 10 -11.36060583 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43735126 -11.38212270 -11.37946213 -11.37090497 -11.37088662 -11.37081848 -11.37011302 -11.36060286 + E(PT2): -11.53111600 -11.45094942 -11.43758540 -11.38212516 -11.37946716 -11.37090764 -11.37089126 -11.37082089 -11.37023029 -11.36060556 + E(BST): -11.53111607 -11.45094953 -11.43755219 -11.38212544 -11.37946634 -11.37090789 -11.37089224 -11.37082114 -11.37023812 -11.36060583 + + + + + =================================================================== + BST Iteration: 133 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.278387 seconds (243.22 k allocations: 122.348 MiB, 5.55% gc time) + Compute : 0.010222 seconds (43.61 k allocations: 12.123 MiB) + Root Energy S2 + 1 -11.53111509 0.00000094 + 2 -11.45094814 2.00000025 + 3 -11.43755026 1.99999978 + 4 -11.38212271 2.00000011 + 5 -11.37946324 0.00003539 + 6 -11.37090500 0.00065191 + 7 -11.37088898 2.00002271 + 8 -11.37081850 5.99937130 + 9 -11.37023535 2.00000060 + 10 -11.36060287 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.633734 seconds (662.59 k allocations: 1.316 GiB, 15.07% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.657983 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.657983 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.807284 seconds 6.56e-01 Gb + Compute : 0.004410 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00023735 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000504 + State 6: E(PT2) corr: -0.00000267 + State 7: E(PT2) corr: -0.00000592 + State 8: E(PT2) corr: -0.00000241 + State 9: E(PT2) corr: -0.00013436 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43755026 -11.43778761 + 4 -11.38212271 -11.38212518 + 5 -11.37946324 -11.37946828 + 6 -11.37090500 -11.37090767 + 7 -11.37088898 -11.37089491 + 8 -11.37081850 -11.37082091 + 9 -11.37023535 -11.37036971 + 10 -11.36060287 -11.36060557 + ......................................................................................| + Total time spent building PT1: 1.061086 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6013 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019109 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6013 + Cache Hamiltonian: 0.833715 seconds (105.33 k allocations: 986.595 MiB, 16.89% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43771852 -11.38212544* -11.37946744 -11.37090792* -11.37089480 -11.37082116* -11.37032870 -11.36060584* R: 2.9e-06* 3.1e-06* 5.2e-04 6.4e-06* 1.7e-05 4.8e-06* 7.3e-05 4.0e-06* 4.4e-04 5.8e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43772007 -11.38212544* -11.37946745 -11.37090792* -11.37089485 -11.37082116* -11.37033045 -11.36060584* R: 3.8e-07* 5.7e-07* 4.2e-05 1.6e-06* 3.1e-05 2.1e-06* 2.5e-05 8.3e-07* 1.5e-04 1.7e-06* LinDep: 2.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43772007 -11.38212544* -11.37946745 -11.37090792* -11.37089485* -11.37082116* -11.37033052 -11.36060584* R: 8.0e-08* 2.2e-07* 1.7e-05 5.3e-07* 1.3e-05 1.1e-06* 8.7e-06* 3.0e-07* 5.1e-05 1.1e-06* LinDep: 3.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43772007* -11.38212544* -11.37946745* -11.37090792* -11.37089485* -11.37082116* -11.37033053 -11.36060584* R: 1.9e-08* 1.3e-07* 9.1e-06* 2.4e-07* 7.6e-06* 7.5e-07* 3.8e-06* 1.6e-07* 1.9e-05 1.4e-06* LinDep: 8.9e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43772007* -11.38212544* -11.37946745* -11.37090792* -11.37089485* -11.37082116* -11.37033053 -11.36060584* R: 5.8e-09* 4.1e-08* 3.3e-06* 1.2e-07* 4.2e-06* 4.6e-07* 2.3e-06* 8.5e-08* 1.2e-05 1.2e-06* LinDep: 4.4e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094953* -11.43772007* -11.38212544* -11.37946745* -11.37090792* -11.37089485* -11.37082116* -11.37033053* -11.36060584* R: 1.9e-09* 1.2e-08* 1.4e-06* 6.5e-08* 1.8e-06* 2.4e-07* 1.7e-06* 5.1e-08* 9.3e-06* 7.2e-07* LinDep: 1.1e-15* + Diagonalization time: 2.201543 seconds + Compute : 0.121251 seconds (49.60 k allocations: 149.682 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43772007 1.99999953 + 4 -11.38212544 2.00000002 + 5 -11.37946745 0.00003179 + 6 -11.37090792 0.00062051 + 7 -11.37089485 2.00002014 + 8 -11.37082116 5.99940184 + 9 -11.37033053 2.00000060 + 10 -11.36060584 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43755026 -11.38212271 -11.37946324 -11.37090500 -11.37088898 -11.37081850 -11.37023535 -11.36060287 + E(PT2): -11.53111600 -11.45094942 -11.43778761 -11.38212518 -11.37946828 -11.37090767 -11.37089491 -11.37082091 -11.37036971 -11.36060557 + E(BST): -11.53111607 -11.45094953 -11.43772007 -11.38212544 -11.37946745 -11.37090792 -11.37089485 -11.37082116 -11.37033053 -11.36060584 + + + + + =================================================================== + BST Iteration: 134 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6013 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222820 seconds (244.17 k allocations: 122.381 MiB) + Compute : 0.010286 seconds (43.39 k allocations: 12.113 MiB) + Root Energy S2 + 1 -11.53111509 0.00000094 + 2 -11.45094814 2.00000025 + 3 -11.43771815 1.99999978 + 4 -11.38212272 2.00000012 + 5 -11.37946436 0.00003496 + 6 -11.37090503 0.00062705 + 7 -11.37089159 2.00002130 + 8 -11.37081851 5.99939645 + 9 -11.37032778 2.00000078 + 10 -11.36060288 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.725344 seconds (663.07 k allocations: 1.316 GiB, 25.21% gc time) + Now collect thread results : 0.000014 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.743321 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.743321 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.653136 seconds 6.56e-01 Gb + Compute : 0.004373 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00023138 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000505 + State 6: E(PT2) corr: -0.00000267 + State 7: E(PT2) corr: -0.00000636 + State 8: E(PT2) corr: -0.00000241 + State 9: E(PT2) corr: -0.00010423 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43771815 -11.43794954 + 4 -11.38212272 -11.38212518 + 5 -11.37946436 -11.37946941 + 6 -11.37090503 -11.37090770 + 7 -11.37089159 -11.37089795 + 8 -11.37081851 -11.37082092 + 9 -11.37032778 -11.37043202 + 10 -11.36060288 -11.36060558 + ......................................................................................| + Total time spent building PT1: 0.954829 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.023090 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.697795 seconds (104.98 k allocations: 987.123 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43787672 -11.38212545 -11.37946856 -11.37090795* -11.37089692 -11.37082117* -11.37038412 -11.36060585* R: 1.2e-06* 8.9e-06* 1.0e-03 1.0e-05 1.6e-05 2.1e-06* 2.5e-04 1.6e-06* 1.2e-03 7.8e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43788259 -11.38212545* -11.37946857 -11.37090795* -11.37089736 -11.37082117* -11.37039363 -11.36060585* R: 1.6e-07* 4.5e-07* 5.8e-05 9.5e-07* 2.7e-05 1.9e-06* 2.5e-05 4.6e-07* 1.1e-04 1.4e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43788260 -11.38212545* -11.37946857* -11.37090795* -11.37089737 -11.37082117* -11.37039368 -11.36060585* R: 3.7e-08* 1.6e-07* 2.3e-05 5.4e-07* 9.4e-06* 8.9e-07* 1.1e-05 2.0e-07* 5.2e-05 1.6e-06* LinDep: 8.4e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43788260* -11.38212545* -11.37946857* -11.37090795* -11.37089737* -11.37082117* -11.37039369 -11.36060585* R: 9.1e-09* 6.7e-08* 9.0e-06* 3.4e-07* 5.2e-06* 5.4e-07* 5.6e-06* 7.6e-08* 2.6e-05 1.5e-06* LinDep: 7.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43788260* -11.38212545* -11.37946857* -11.37090795* -11.37089737* -11.37082117* -11.37039369 -11.36060585* R: 2.5e-09* 2.9e-08* 3.3e-06* 1.8e-07* 3.1e-06* 3.7e-07* 3.2e-06* 4.8e-08* 1.4e-05 1.2e-06* LinDep: 4.7e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094953* -11.43788260* -11.38212545* -11.37946857* -11.37090795* -11.37089737* -11.37082117* -11.37039369* -11.36060585* R: 8.4e-10* 1.1e-08* 1.1e-06* 7.9e-08* 1.5e-06* 2.0e-07* 1.6e-06* 3.2e-08* 6.9e-06* 7.5e-07* LinDep: 1.2e-14* + Diagonalization time: 2.379571 seconds + Compute : 0.132934 seconds (49.85 k allocations: 149.751 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43788260 1.99999954 + 4 -11.38212545 2.00000002 + 5 -11.37946857 0.00003222 + 6 -11.37090795 0.00059061 + 7 -11.37089737 2.00002030 + 8 -11.37082117 5.99943052 + 9 -11.37039369 2.00000077 + 10 -11.36060585 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43771815 -11.38212272 -11.37946436 -11.37090503 -11.37089159 -11.37081851 -11.37032778 -11.36060288 + E(PT2): -11.53111600 -11.45094942 -11.43794954 -11.38212518 -11.37946941 -11.37090770 -11.37089795 -11.37082092 -11.37043202 -11.36060558 + E(BST): -11.53111607 -11.45094953 -11.43788260 -11.38212545 -11.37946857 -11.37090795 -11.37089737 -11.37082117 -11.37039369 -11.36060585 + + + + + =================================================================== + BST Iteration: 135 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.238805 seconds (243.32 k allocations: 122.340 MiB) + Compute : 0.010117 seconds (43.59 k allocations: 12.124 MiB) + Root Energy S2 + 1 -11.53111509 0.00000095 + 2 -11.45094814 2.00000025 + 3 -11.43788069 1.99999979 + 4 -11.38212272 2.00000012 + 5 -11.37946548 0.00003539 + 6 -11.37090506 0.00059716 + 7 -11.37089409 2.00002145 + 8 -11.37081853 5.99942513 + 9 -11.37039095 2.00000096 + 10 -11.36060289 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.282418 seconds (662.65 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.299055 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.299055 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 1.123996 seconds 6.56e-01 Gb + Compute : 0.004569 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00022917 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000506 + State 6: E(PT2) corr: -0.00000267 + State 7: E(PT2) corr: -0.00000664 + State 8: E(PT2) corr: -0.00000241 + State 9: E(PT2) corr: -0.00008870 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43788069 -11.43810986 + 4 -11.38212272 -11.38212518 + 5 -11.37946548 -11.37947054 + 6 -11.37090506 -11.37090773 + 7 -11.37089409 -11.37090073 + 8 -11.37081853 -11.37082093 + 9 -11.37039095 -11.37047965 + 10 -11.36060289 -11.36060559 + ......................................................................................| + Total time spent building PT1: 1.393270 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.016983 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.679916 seconds (105.20 k allocations: 987.126 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43803721 -11.38212545* -11.37946969 -11.37090798* -11.37089957 -11.37082118* -11.37043960 -11.36060586* R: 9.8e-07* 1.1e-06* 4.9e-04 5.1e-06* 1.6e-05 2.3e-06* 1.2e-04 1.7e-06* 5.5e-04 4.8e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43803827 -11.38212546* -11.37946970 -11.37090798* -11.37089967 -11.37082118* -11.37044161 -11.36060586* R: 1.4e-07* 2.1e-07* 3.0e-05 4.8e-07* 2.7e-05 1.9e-06* 1.1e-05 4.1e-07* 4.8e-05 1.1e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43803827 -11.38212546* -11.37946970* -11.37090798* -11.37089967* -11.37082118* -11.37044161 -11.36060586* R: 3.3e-08* 9.1e-08* 1.6e-05 3.9e-07* 9.9e-06* 8.9e-07* 7.5e-06* 1.6e-07* 3.3e-05 1.4e-06* LinDep: 1.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43803827* -11.38212546* -11.37946970* -11.37090798* -11.37089967* -11.37082118* -11.37044162 -11.36060586* R: 8.8e-09* 4.8e-08* 6.4e-06* 2.7e-07* 6.0e-06* 5.8e-07* 4.4e-06* 6.8e-08* 1.9e-05 1.6e-06* LinDep: 1.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43803827* -11.38212546* -11.37946970* -11.37090798* -11.37089967* -11.37082118* -11.37044162* -11.36060586* R: 2.7e-09* 1.6e-08* 2.5e-06* 1.2e-07* 3.6e-06* 4.1e-07* 2.0e-06* 4.0e-08* 7.9e-06* 1.0e-06* LinDep: 2.9e-15* + Diagonalization time: 1.802566 seconds + Compute : 0.144911 seconds (50.02 k allocations: 149.759 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43803827 1.99999954 + 4 -11.38212546 2.00000002 + 5 -11.37946970 0.00003287 + 6 -11.37090798 0.00057223 + 7 -11.37089967 2.00001863 + 8 -11.37082118 5.99944953 + 9 -11.37044162 2.00000094 + 10 -11.36060586 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43788069 -11.38212272 -11.37946548 -11.37090506 -11.37089409 -11.37081853 -11.37039095 -11.36060289 + E(PT2): -11.53111600 -11.45094942 -11.43810986 -11.38212518 -11.37947054 -11.37090773 -11.37090073 -11.37082093 -11.37047965 -11.36060559 + E(BST): -11.53111607 -11.45094953 -11.43803827 -11.38212546 -11.37946970 -11.37090798 -11.37089967 -11.37082118 -11.37044162 -11.36060586 + + + + + =================================================================== + BST Iteration: 136 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.324259 seconds (243.65 k allocations: 122.371 MiB) + Compute : 0.010432 seconds (43.70 k allocations: 12.127 MiB) + Root Energy S2 + 1 -11.53111509 0.00000095 + 2 -11.45094814 2.00000025 + 3 -11.43803636 1.99999980 + 4 -11.38212273 2.00000012 + 5 -11.37946660 0.00003604 + 6 -11.37090509 0.00057877 + 7 -11.37089639 2.00001976 + 8 -11.37081854 5.99944415 + 9 -11.37043889 2.00000114 + 10 -11.36060290 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.383112 seconds (662.66 k allocations: 1.316 GiB, 11.51% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.400069 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.400069 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.765748 seconds 6.56e-01 Gb + Compute : 0.004758 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00022645 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000508 + State 6: E(PT2) corr: -0.00000267 + State 7: E(PT2) corr: -0.00000722 + State 8: E(PT2) corr: -0.00000241 + State 9: E(PT2) corr: -0.00008358 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43803636 -11.43826282 + 4 -11.38212273 -11.38212519 + 5 -11.37946660 -11.37947168 + 6 -11.37090509 -11.37090775 + 7 -11.37089639 -11.37090361 + 8 -11.37081854 -11.37082095 + 9 -11.37043889 -11.37052247 + 10 -11.36060290 -11.36060560 + ......................................................................................| + Total time spent building PT1: 1.013352 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018960 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.830462 seconds (106.84 k allocations: 987.209 MiB, 14.94% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43819017 -11.38212546* -11.37947082 -11.37090801* -11.37090219 -11.37082120* -11.37048501 -11.36060587* R: 5.8e-07* 6.2e-07* 2.2e-04 2.4e-06* 1.6e-05 1.5e-06* 6.4e-05 1.0e-06* 2.5e-04 2.6e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43819040 -11.38212546* -11.37947083 -11.37090801* -11.37090222* -11.37082120* -11.37048544 -11.36060587* R: 8.2e-08* 1.2e-07* 2.4e-05 3.7e-07* 3.1e-05 2.1e-06* 8.0e-06* 2.8e-07* 3.2e-05 1.2e-06* LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43819040 -11.38212546* -11.37947083 -11.37090801* -11.37090222* -11.37082120* -11.37048544 -11.36060587* R: 1.8e-08* 3.1e-08* 1.5e-05 3.8e-07* 1.2e-05 1.1e-06* 6.4e-06* 1.3e-07* 2.4e-05 1.7e-06* LinDep: 4.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43819040* -11.38212546* -11.37947083* -11.37090801* -11.37090222* -11.37082120* -11.37048544 -11.36060587* R: 5.0e-09* 1.1e-08* 5.2e-06* 2.2e-07* 4.2e-06* 5.3e-07* 4.0e-06* 6.7e-08* 1.5e-05 1.6e-06* LinDep: 5.6e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43819040* -11.38212546* -11.37947083* -11.37090801* -11.37090222* -11.37082120* -11.37048544* -11.36060587* R: 1.6e-09* 4.3e-09* 1.4e-06* 7.3e-08* 2.4e-06* 3.4e-07* 1.4e-06* 4.6e-08* 5.2e-06* 6.3e-07* LinDep: 3.6e-15* + Diagonalization time: 2.494964 seconds + Compute : 0.148362 seconds (49.68 k allocations: 149.742 MiB, 42.64% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43819040 1.99999955 + 4 -11.38212546 2.00000002 + 5 -11.37947083 0.00003319 + 6 -11.37090801 0.00084740 + 7 -11.37090222 1.99971279 + 8 -11.37082120 5.99947915 + 9 -11.37048544 2.00000113 + 10 -11.36060587 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43803636 -11.38212273 -11.37946660 -11.37090509 -11.37089639 -11.37081854 -11.37043889 -11.36060290 + E(PT2): -11.53111600 -11.45094942 -11.43826282 -11.38212519 -11.37947168 -11.37090775 -11.37090361 -11.37082095 -11.37052247 -11.36060560 + E(BST): -11.53111607 -11.45094953 -11.43819040 -11.38212546 -11.37947083 -11.37090801 -11.37090222 -11.37082120 -11.37048544 -11.36060587 + + + + + =================================================================== + BST Iteration: 137 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.437500 seconds (242.67 k allocations: 122.326 MiB, 44.34% gc time) + Compute : 0.010296 seconds (43.47 k allocations: 12.116 MiB) + Root Energy S2 + 1 -11.53111509 0.00000095 + 2 -11.45094814 2.00000025 + 3 -11.43818850 1.99999980 + 4 -11.38212273 2.00000012 + 5 -11.37946774 0.00003636 + 6 -11.37090512 0.00085393 + 7 -11.37089894 1.99971391 + 8 -11.37081856 5.99947376 + 9 -11.37048272 2.00000135 + 10 -11.36060291 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.276217 seconds (663.03 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.293678 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.293678 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.731154 seconds 6.56e-01 Gb + Compute : 0.004705 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00022458 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000509 + State 6: E(PT2) corr: -0.00000266 + State 7: E(PT2) corr: -0.00000811 + State 8: E(PT2) corr: -0.00000240 + State 9: E(PT2) corr: -0.00008146 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43818850 -11.43841308 + 4 -11.38212273 -11.38212519 + 5 -11.37946774 -11.37947283 + 6 -11.37090512 -11.37090778 + 7 -11.37089894 -11.37090705 + 8 -11.37081856 -11.37082096 + 9 -11.37048272 -11.37056418 + 10 -11.36060291 -11.36060561 + ......................................................................................| + Total time spent building PT1: 0.986360 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018220 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.829341 seconds (107.04 k allocations: 987.246 MiB, 19.42% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094953* -11.43834040 -11.38212546* -11.37947196 -11.37090804* -11.37090527 -11.37082121* -11.37052768 -11.36060588* R: 3.6e-07* 4.3e-07* 1.9e-04 2.2e-06* 1.6e-05 1.2e-06* 6.6e-05 6.1e-07* 2.4e-04 2.2e-06* LinDep: 7.8e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094953* -11.43834058 -11.38212546* -11.37947197 -11.37090804* -11.37090530* -11.37082121* -11.37052805 -11.36060588* R: 5.4e-08* 9.7e-08* 2.5e-05 3.7e-07* 2.7e-05 1.9e-06* 8.0e-06* 1.7e-07* 2.8e-05 1.2e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094953* -11.43834058 -11.38212546* -11.37947197* -11.37090804* -11.37090530* -11.37082121* -11.37052805 -11.36060588* R: 1.1e-08* 3.1e-08* 1.3e-05 3.4e-07* 8.4e-06* 8.3e-07* 6.7e-06* 8.3e-08* 2.3e-05 1.7e-06* LinDep: 1.1e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094953* -11.43834058* -11.38212546* -11.37947197* -11.37090804* -11.37090530* -11.37082121* -11.37052805 -11.36060588* R: 3.3e-09* 1.5e-08* 4.3e-06* 1.6e-07* 4.1e-06* 4.9e-07* 3.3e-06* 5.3e-08* 1.1e-05 1.2e-06* LinDep: 4.7e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094953* -11.43834058* -11.38212546* -11.37947197* -11.37090804* -11.37090530* -11.37082121* -11.37052805* -11.36060588* R: 1.2e-09* 6.6e-09* 1.1e-06* 5.0e-08* 2.8e-06* 3.5e-07* 1.3e-06* 3.3e-08* 4.4e-06* 4.4e-07* LinDep: 8.3e-15* + Diagonalization time: 1.752745 seconds + Compute : 0.118851 seconds (49.85 k allocations: 149.750 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094953 2.00000001 + 3 -11.43834058 1.99999955 + 4 -11.38212546 2.00000002 + 5 -11.37947197 0.00003337 + 6 -11.37090804 0.00282283 + 7 -11.37090530 1.99771358 + 8 -11.37082121 5.99950183 + 9 -11.37052805 2.00000139 + 10 -11.36060588 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43818850 -11.38212273 -11.37946774 -11.37090512 -11.37089894 -11.37081856 -11.37048272 -11.36060291 + E(PT2): -11.53111600 -11.45094942 -11.43841308 -11.38212519 -11.37947283 -11.37090778 -11.37090705 -11.37082096 -11.37056418 -11.36060561 + E(BST): -11.53111607 -11.45094953 -11.43834058 -11.38212546 -11.37947197 -11.37090804 -11.37090530 -11.37082121 -11.37052805 -11.36060588 + + + + + =================================================================== + BST Iteration: 138 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225947 seconds (244.05 k allocations: 122.382 MiB) + Compute : 0.010430 seconds (43.59 k allocations: 12.121 MiB) + Root Energy S2 + 1 -11.53111509 0.00000095 + 2 -11.45094814 2.00000025 + 3 -11.43833868 1.99999980 + 4 -11.38212273 2.00000011 + 5 -11.37946888 0.00003655 + 6 -11.37090514 0.00282934 + 7 -11.37090202 1.99771469 + 8 -11.37081857 5.99949645 + 9 -11.37052534 2.00000163 + 10 -11.36060292 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.681972 seconds (662.91 k allocations: 1.316 GiB, 25.04% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.709091 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.709091 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.616973 seconds 5.19e-01 Gb + Compute : 0.004451 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00022295 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000510 + State 6: E(PT2) corr: -0.00000267 + State 7: E(PT2) corr: -0.00000932 + State 8: E(PT2) corr: -0.00000240 + State 9: E(PT2) corr: -0.00007955 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43833868 -11.43856163 + 4 -11.38212273 -11.38212520 + 5 -11.37946888 -11.37947398 + 6 -11.37090514 -11.37090781 + 7 -11.37090202 -11.37091134 + 8 -11.37081857 -11.37082097 + 9 -11.37052534 -11.37060489 + 10 -11.36060292 -11.36060562 + ......................................................................................| + Total time spent building PT1: 0.901548 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019060 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.649994 seconds (97.10 k allocations: 781.395 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43848904 -11.38212547* -11.37947311 -11.37090912 -11.37090807* -11.37082122* -11.37056956 -11.36060589* R: 3.6e-07* 4.3e-07* 2.2e-04 2.5e-06* 1.6e-05 8.6e-05 1.2e-06* 6.6e-07* 2.7e-04 2.3e-06* LinDep: 1.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43848926 -11.38212547* -11.37947312 -11.37090918 -11.37090805* -11.37082122* -11.37057005 -11.36060589* R: 5.2e-08* 9.0e-08* 2.6e-05 4.0e-07* 2.7e-05 1.0e-05 2.2e-06* 1.9e-07* 3.2e-05 1.2e-06* LinDep: 2.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43848926 -11.38212547* -11.37947312* -11.37090919* -11.37090805* -11.37082122* -11.37057005 -11.36060589* R: 1.1e-08* 2.5e-08* 1.2e-05 3.6e-07* 9.6e-06* 9.1e-06* 1.6e-06* 8.8e-08* 2.8e-05 1.6e-06* LinDep: 3.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43848926* -11.38212547* -11.37947312* -11.37090919* -11.37090805* -11.37082122* -11.37057006 -11.36060589* R: 3.2e-09* 9.5e-09* 3.8e-06* 1.6e-07* 4.3e-06* 3.6e-06* 8.9e-07* 5.4e-08* 1.1e-05 1.2e-06* LinDep: 1.1e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094954* -11.43848926* -11.38212547* -11.37947312* -11.37090919* -11.37090804* -11.37082122* -11.37057006* -11.36060589* R: 1.2e-09* 4.3e-09* 1.2e-06* 5.8e-08* 2.9e-06* 1.6e-06* 6.0e-07* 3.3e-08* 4.9e-06* 5.2e-07* LinDep: 5.8e-15* + Diagonalization time: 1.727893 seconds + Compute : 0.122736 seconds (49.69 k allocations: 149.749 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43848926 1.99999955 + 4 -11.38212547 2.00000002 + 5 -11.37947312 0.00003366 + 6 -11.37090919 1.88551067 + 7 -11.37090804 0.11500765 + 8 -11.37082122 5.99951875 + 9 -11.37057006 2.00000174 + 10 -11.36060589 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43833868 -11.38212273 -11.37946888 -11.37090514 -11.37090202 -11.37081857 -11.37052534 -11.36060292 + E(PT2): -11.53111600 -11.45094942 -11.43856163 -11.38212520 -11.37947398 -11.37090781 -11.37091134 -11.37082097 -11.37060489 -11.36060562 + E(BST): -11.53111607 -11.45094954 -11.43848926 -11.38212547 -11.37947312 -11.37090919 -11.37090804 -11.37082122 -11.37057006 -11.36060589 + + + + + =================================================================== + BST Iteration: 139 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.417164 seconds (238.94 k allocations: 67.178 MiB, 46.01% gc time) + Compute : 0.028489 seconds (42.49 k allocations: 9.857 MiB) + Root Energy S2 + 1 -11.53111509 0.00000095 + 2 -11.45094814 2.00000025 + 3 -11.43848736 1.99999981 + 4 -11.38212274 2.00000011 + 5 -11.37947002 0.00003683 + 6 -11.37090584 1.88551189 + 7 -11.37090522 0.11501402 + 8 -11.37081858 5.99951337 + 9 -11.37056735 2.00000201 + 10 -11.36060293 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.214909 seconds (660.72 k allocations: 1.274 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13311 + Iter: 2 13311 → 13311 + Compute Compressed FOIS: 1.231349 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.231349 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13311 + Compute : 0.630480 seconds 5.19e-01 Gb + Compute : 0.004376 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00022145 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000512 + State 6: E(PT2) corr: -0.00001057 + State 7: E(PT2) corr: -0.00000314 + State 8: E(PT2) corr: -0.00000240 + State 9: E(PT2) corr: -0.00007783 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43848736 -11.43870882 + 4 -11.38212274 -11.38212520 + 5 -11.37947002 -11.37947514 + 6 -11.37090584 -11.37091642 + 7 -11.37090522 -11.37090835 + 8 -11.37081858 -11.37082098 + 9 -11.37056735 -11.37064517 + 10 -11.36060293 -11.36060563 + ......................................................................................| + Total time spent building PT1: 0.880138 seconds + FOIS compressed from: 13311 → 13183 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017473 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.865470 seconds (105.64 k allocations: 987.156 MiB, 19.81% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43863651 -11.38212547* -11.37947427 -11.37091420 -11.37090809* -11.37082123* -11.37061152 -11.36060590* R: 3.8e-07* 4.7e-07* 2.7e-04 3.2e-06* 1.6e-05 1.3e-04 1.2e-06* 6.9e-07* 3.5e-04 3.0e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43863686 -11.38212547* -11.37947427 -11.37091431 -11.37090809* -11.37082123* -11.37061230 -11.36060590* R: 5.5e-08* 9.7e-08* 2.7e-05 4.3e-07* 2.9e-05 1.4e-05 2.0e-06* 2.0e-07* 3.7e-05 1.2e-06* LinDep: 1.2e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43863686 -11.38212547* -11.37947427* -11.37091431 -11.37090809* -11.37082123* -11.37061231 -11.36060590* R: 1.2e-08* 3.0e-08* 1.4e-05 4.0e-07* 9.6e-06* 1.2e-05 9.1e-07* 9.5e-08* 3.1e-05 1.6e-06* LinDep: 2.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43863686* -11.38212547* -11.37947427* -11.37091431* -11.37090809* -11.37082123* -11.37061231 -11.36060590* R: 3.3e-09* 1.3e-08* 5.0e-06* 2.5e-07* 4.5e-06* 7.8e-06* 5.1e-07* 5.8e-08* 2.1e-05 1.4e-06* LinDep: 2.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094954* -11.43863686* -11.38212547* -11.37947427* -11.37091431* -11.37090809* -11.37082123* -11.37061232* -11.36060590* R: 1.2e-09* 6.3e-09* 1.5e-06* 7.4e-08* 2.9e-06* 2.4e-06* 3.4e-07* 3.6e-08* 6.4e-06* 6.0e-07* LinDep: 1.6e-15* + Diagonalization time: 2.321823 seconds + Compute : 0.134810 seconds (49.35 k allocations: 149.734 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43863686 1.99999956 + 4 -11.38212547 2.00000002 + 5 -11.37947427 0.00003393 + 6 -11.37091431 2.00001235 + 7 -11.37090809 0.00048154 + 8 -11.37082123 5.99954188 + 9 -11.37061232 2.00000224 + 10 -11.36060590 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43848736 -11.38212274 -11.37947002 -11.37090584 -11.37090522 -11.37081858 -11.37056735 -11.36060293 + E(PT2): -11.53111600 -11.45094942 -11.43870882 -11.38212520 -11.37947514 -11.37091642 -11.37090835 -11.37082098 -11.37064517 -11.36060563 + E(BST): -11.53111607 -11.45094954 -11.43863686 -11.38212547 -11.37947427 -11.37091431 -11.37090809 -11.37082123 -11.37061232 -11.36060590 + + + + + =================================================================== + BST Iteration: 140 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.236842 seconds (244.42 k allocations: 122.394 MiB) + Compute : 0.010598 seconds (43.68 k allocations: 12.124 MiB) + Root Energy S2 + 1 -11.53111509 0.00000095 + 2 -11.45094814 2.00000025 + 3 -11.43863496 1.99999981 + 4 -11.38212274 2.00000011 + 5 -11.37947118 0.00003710 + 6 -11.37091102 2.00001340 + 7 -11.37090521 0.00048804 + 8 -11.37081860 5.99953651 + 9 -11.37060961 2.00000254 + 10 -11.36060294 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.756396 seconds (662.58 k allocations: 1.316 GiB, 24.57% gc time) + Now collect thread results : 0.000023 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13290 + Iter: 2 13290 → 13290 + Compute Compressed FOIS: 1.777369 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.777369 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13290 + Compute : 0.635014 seconds 6.55e-01 Gb + Compute : 0.004306 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00022014 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000513 + State 6: E(PT2) corr: -0.00001374 + State 7: E(PT2) corr: -0.00000266 + State 8: E(PT2) corr: -0.00000240 + State 9: E(PT2) corr: -0.00007640 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43863496 -11.43885510 + 4 -11.38212274 -11.38212521 + 5 -11.37947118 -11.37947631 + 6 -11.37091102 -11.37092477 + 7 -11.37090521 -11.37090786 + 8 -11.37081860 -11.37082100 + 9 -11.37060961 -11.37068601 + 10 -11.36060294 -11.36060564 + ......................................................................................| + Total time spent building PT1: 0.907011 seconds + FOIS compressed from: 13290 → 13165 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017564 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.670633 seconds (105.19 k allocations: 987.144 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43878365 -11.38212548* -11.37947543 -11.37092166 -11.37090812* -11.37082124* -11.37065551 -11.36060592* R: 4.7e-07* 6.2e-07* 4.7e-04 5.7e-06* 1.6e-05 2.6e-04 1.5e-06* 8.7e-07* 5.9e-04 5.0e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43878464 -11.38212548* -11.37947543 -11.37092211 -11.37090812* -11.37082124* -11.37065775 -11.36060592* R: 6.6e-08* 9.9e-08* 3.4e-05 5.5e-07* 2.9e-05 2.5e-05 2.1e-06* 2.2e-07* 5.5e-05 1.2e-06* LinDep: 1.2e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43878464 -11.38212548* -11.37947543 -11.37092211 -11.37090812* -11.37082124* -11.37065777 -11.36060592* R: 1.4e-08* 2.8e-08* 1.7e-05 4.8e-07* 1.0e-05 1.9e-05 9.8e-07* 1.1e-07* 4.3e-05 1.6e-06* LinDep: 5.6e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43878464* -11.38212548* -11.37947543* -11.37092211 -11.37090812* -11.37082124* -11.37065778 -11.36060592* R: 4.0e-09* 1.0e-08* 6.4e-06* 3.1e-07* 4.0e-06* 1.2e-05 4.8e-07* 6.2e-08* 2.7e-05 1.6e-06* LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094954* -11.43878464* -11.38212548* -11.37947543* -11.37092211* -11.37090812* -11.37082124* -11.37065778 -11.36060592* R: 1.3e-09* 4.2e-09* 2.6e-06* 1.5e-07* 2.7e-06* 5.8e-06* 3.5e-07* 3.9e-08* 1.3e-05 9.3e-07* LinDep: 4.4e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094954* -11.43878464* -11.38212548* -11.37947543* -11.37092211* -11.37090812* -11.37082124* -11.37065778* -11.36060592* R: 5.0e-10* 1.8e-09* 7.1e-07* 5.1e-08* 1.5e-06* 2.4e-06* 2.1e-07* 2.3e-08* 5.4e-06* 4.6e-07* LinDep: 1.6e-15* + Diagonalization time: 2.281888 seconds + Compute : 0.122217 seconds (49.45 k allocations: 149.511 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43878464 1.99999956 + 4 -11.38212548 2.00000002 + 5 -11.37947543 0.00003418 + 6 -11.37092211 2.00001549 + 7 -11.37090812 0.00045688 + 8 -11.37082124 5.99956179 + 9 -11.37065778 2.00000306 + 10 -11.36060592 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43863496 -11.38212274 -11.37947118 -11.37091102 -11.37090521 -11.37081860 -11.37060961 -11.36060294 + E(PT2): -11.53111600 -11.45094942 -11.43885510 -11.38212521 -11.37947631 -11.37092477 -11.37090786 -11.37082100 -11.37068601 -11.36060564 + E(BST): -11.53111607 -11.45094954 -11.43878464 -11.38212548 -11.37947543 -11.37092211 -11.37090812 -11.37082124 -11.37065778 -11.36060592 + + + + + =================================================================== + BST Iteration: 141 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.220856 seconds (243.72 k allocations: 122.368 MiB) + Compute : 0.010099 seconds (43.65 k allocations: 12.123 MiB) + Root Energy S2 + 1 -11.53111509 0.00000095 + 2 -11.45094814 2.00000026 + 3 -11.43878275 1.99999981 + 4 -11.38212275 2.00000011 + 5 -11.37947234 0.00003735 + 6 -11.37091883 2.00001648 + 7 -11.37090523 0.00046338 + 8 -11.37081861 5.99955641 + 9 -11.37065508 2.00000342 + 10 -11.36060295 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.254929 seconds (662.72 k allocations: 1.316 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13290 + Iter: 2 13290 → 13290 + Compute Compressed FOIS: 1.273776 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.273776 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13290 + Compute : 0.655953 seconds 6.55e-01 Gb + Compute : 0.004348 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00021946 + State 4: E(PT2) corr: -0.00000246 + State 5: E(PT2) corr: -0.00000515 + State 6: E(PT2) corr: -0.00001906 + State 7: E(PT2) corr: -0.00000266 + State 8: E(PT2) corr: -0.00000240 + State 9: E(PT2) corr: -0.00007681 + State 10: E(PT2) corr: -0.00000270 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43878275 -11.43900221 + 4 -11.38212275 -11.38212521 + 5 -11.37947234 -11.37947748 + 6 -11.37091883 -11.37093789 + 7 -11.37090523 -11.37090789 + 8 -11.37081861 -11.37082101 + 9 -11.37065508 -11.37073189 + 10 -11.36060295 -11.36060565 + ......................................................................................| + Total time spent building PT1: 0.916190 seconds + FOIS compressed from: 13290 → 13181 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.240111 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.915057 seconds (104.92 k allocations: 981.149 MiB, 26.11% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43893523 -11.38212548 -11.37947659 -11.37093785 -11.37090815* -11.37082126* -11.37071292 -11.36060593 R: 6.3e-07* 1.5e-06* 1.5e-03 1.8e-05 1.6e-05 1.0e-03 1.6e-06* 1.2e-06* 1.7e-03 1.5e-05 LinDep: 2.9e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43894525 -11.38212549* -11.37947660 -11.37094567 -11.37090815* -11.37082126* -11.37073190 -11.36060593* R: 8.9e-08* 1.5e-07* 8.7e-05 1.5e-06* 2.2e-05 1.0e-04 1.6e-06* 2.6e-07* 1.5e-04 1.8e-06* LinDep: 1.9e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43894528 -11.38212549* -11.37947660* -11.37094573 -11.37090815* -11.37082126* -11.37073203 -11.36060593* R: 2.0e-08* 4.8e-08* 3.3e-05 9.2e-07* 8.5e-06* 6.3e-05 8.0e-07* 1.1e-07* 9.2e-05 2.1e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43894528 -11.38212549* -11.37947660* -11.37094574 -11.37090815* -11.37082126* -11.37073206 -11.36060593* R: 5.3e-09* 2.0e-08* 1.1e-05 4.7e-07* 5.1e-06* 3.1e-05 5.3e-07* 5.0e-08* 4.5e-05 1.8e-06* LinDep: 3.3e-16* + Iter: 5 SS: 50 E: -11.53111607* -11.45094954* -11.43894528* -11.38212549* -11.37947660* -11.37094575 -11.37090815* -11.37082126* -11.37073207 -11.36060593* R: 1.6e-09* 8.4e-09* 3.2e-06* 1.7e-07* 3.2e-06* 1.1e-05 3.8e-07* 3.3e-08* 1.7e-05 7.8e-07* LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094954* -11.43894528* -11.38212549* -11.37947660* -11.37094575* -11.37090815* -11.37082126* -11.37073207* -11.36060593* R: 5.5e-10* 3.0e-09* 1.4e-06* 8.1e-08* 1.6e-06* 5.9e-06* 2.0e-07* 2.2e-08* 8.6e-06* 3.9e-07* LinDep: 2.9e-15* + Diagonalization time: 2.159852 seconds + Compute : 0.121983 seconds (49.50 k allocations: 149.740 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43894528 1.99999956 + 4 -11.38212549 2.00000002 + 5 -11.37947660 0.00003458 + 6 -11.37094575 2.00001239 + 7 -11.37090815 0.00043749 + 8 -11.37082126 5.99958083 + 9 -11.37073207 2.00000575 + 10 -11.36060593 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43878275 -11.38212275 -11.37947234 -11.37091883 -11.37090523 -11.37081861 -11.37065508 -11.36060295 + E(PT2): -11.53111600 -11.45094942 -11.43900221 -11.38212521 -11.37947748 -11.37093789 -11.37090789 -11.37082101 -11.37073189 -11.36060565 + E(BST): -11.53111607 -11.45094954 -11.43894528 -11.38212549 -11.37947660 -11.37094575 -11.37090815 -11.37082126 -11.37073207 -11.36060593 + + + + + =================================================================== + BST Iteration: 142 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1074 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.234941 seconds (243.70 k allocations: 122.358 MiB) + Compute : 0.010567 seconds (43.38 k allocations: 12.113 MiB) + Root Energy S2 + 1 -11.53111509 0.00000095 + 2 -11.45094814 2.00000026 + 3 -11.43894340 1.99999982 + 4 -11.38212276 2.00000012 + 5 -11.37947350 0.00003775 + 6 -11.37094249 2.00001320 + 7 -11.37090526 0.00044397 + 8 -11.37081862 5.99957544 + 9 -11.37072935 2.00000629 + 10 -11.36060296 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.478324 seconds (662.46 k allocations: 1.316 GiB, 12.04% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13246 + Iter: 2 13246 → 13224 + Iter: 3 13224 → 13224 + Compute Compressed FOIS: 1.503303 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.503303 seconds + + Compute PT1 wavefunction. Reference space dim: 1074 + + |...................................BST-PT2............................................ + Length of input FOIS: 13224 + Compute : 0.622541 seconds 6.60e-01 Gb + Compute : 0.004560 seconds 1.44e-02 Gb + State 1: E(PT2) corr: -0.00000091 + State 2: E(PT2) corr: -0.00000128 + State 3: E(PT2) corr: -0.00022415 + State 4: E(PT2) corr: -0.00000247 + State 5: E(PT2) corr: -0.00000516 + State 6: E(PT2) corr: -0.00004972 + State 7: E(PT2) corr: -0.00000265 + State 8: E(PT2) corr: -0.00000239 + State 9: E(PT2) corr: -0.00008805 + State 10: E(PT2) corr: -0.00000271 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094814 -11.45094942 + 3 -11.43894340 -11.43916754 + 4 -11.38212276 -11.38212523 + 5 -11.37947350 -11.37947866 + 6 -11.37094249 -11.37099221 + 7 -11.37090526 -11.37090791 + 8 -11.37081862 -11.37082102 + 9 -11.37072935 -11.37081740 + 10 -11.36060296 -11.36060567 + ......................................................................................| + Total time spent building PT1: 0.867466 seconds + FOIS compressed from: 13224 → 13121 (thresh_foi = 1.0e-05) + + Variational space increased from: 1074 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017610 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.730589 seconds (107.28 k allocations: 987.236 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43906551 -11.38212549 -11.37947777 -11.37093678 -11.37090817* -11.37082127* -11.37071792 -11.36060594 R: 1.9e-06* 4.9e-06* 5.1e-03 6.0e-05 1.7e-05 3.6e-03 3.9e-06* 3.7e-06* 5.9e-03 5.0e-05 LinDep: 3.8e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43917793 -11.38212551* -11.37947777 -11.37110868 -11.37090817* -11.37083708 -11.37082127* -11.36060596* R: 2.6e-07* 3.9e-07* 2.2e-04 3.7e-06* 3.1e-05 4.0e-04 2.2e-06* 1.7e-04 7.6e-07* 3.5e-06* LinDep: 1.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43917809 -11.38212551* -11.37947777 -11.37110934 -11.37090817* -11.37083720 -11.37082127* -11.36060596* R: 6.1e-08* 1.0e-07* 7.3e-05 1.6e-06* 1.3e-05 1.7e-04 1.1e-06* 7.1e-05 2.8e-07* 2.2e-06* LinDep: 1.1e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43917811 -11.38212551* -11.37947778* -11.37110946 -11.37090817* -11.37083722 -11.37082127* -11.36060596* R: 1.7e-08* 3.8e-08* 2.8e-05 9.6e-07* 8.4e-06* 9.9e-05 8.3e-07* 4.2e-05 1.1e-07* 2.6e-06* LinDep: 2.2e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094954* -11.43917811* -11.38212551* -11.37947778* -11.37110950 -11.37090817* -11.37083723 -11.37082127* -11.36060596* R: 5.1e-09* 1.5e-08* 8.1e-06* 3.8e-07* 3.7e-06* 4.3e-05 4.1e-07* 1.8e-05 5.3e-08* 1.5e-06* LinDep: 2.7e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094954* -11.43917811* -11.38212551* -11.37947778* -11.37110950 -11.37090817* -11.37083723* -11.37082127* -11.36060596* R: 1.8e-09* 6.5e-09* 3.1e-06* 1.7e-07* 2.0e-06* 2.2e-05 2.7e-07* 9.3e-06* 3.8e-08* 7.0e-07* LinDep: 2.2e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094954* -11.43917811* -11.38212551* -11.37947778* -11.37110951* -11.37090817* -11.37083723* -11.37082127* -11.36060596* R: 6.8e-10* 2.5e-09* 8.3e-07* 6.2e-08* 1.2e-06* 8.9e-06* 1.7e-07* 3.9e-06* 2.2e-08* 4.0e-07* LinDep: 1.1e-15* + Diagonalization time: 2.898006 seconds + Compute : 0.133668 seconds (49.82 k allocations: 149.749 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43917811 1.99999957 + 4 -11.38212551 2.00000002 + 5 -11.37947778 0.00003544 + 6 -11.37110951 2.00000264 + 7 -11.37090817 0.00042726 + 8 -11.37083723 2.00001536 + 9 -11.37082127 5.99959046 + 10 -11.36060596 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094814 -11.43894340 -11.38212276 -11.37947350 -11.37094249 -11.37090526 -11.37081862 -11.37072935 -11.36060296 + E(PT2): -11.53111600 -11.45094942 -11.43916754 -11.38212523 -11.37947866 -11.37099221 -11.37090791 -11.37082102 -11.37081740 -11.36060567 + E(BST): -11.53111607 -11.45094954 -11.43917811 -11.38212551 -11.37947778 -11.37110951 -11.37090817 -11.37083723 -11.37082127 -11.36060596 + + + + + =================================================================== + BST Iteration: 143 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.229760 seconds (243.87 k allocations: 122.617 MiB) + Compute : 0.010491 seconds (43.79 k allocations: 12.157 MiB) + Root Energy S2 + 1 -11.53111509 0.00000094 + 2 -11.45094815 2.00000025 + 3 -11.43917623 1.99999982 + 4 -11.38212281 2.00000011 + 5 -11.37947468 0.00003861 + 6 -11.37110652 2.00000287 + 7 -11.37090529 0.00043373 + 8 -11.37083427 2.00001647 + 9 -11.37081864 5.99958511 + 10 -11.36060300 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.426053 seconds (662.32 k allocations: 1.317 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13267 + Iter: 2 13267 → 13223 + Iter: 3 13223 → 13223 + Compute Compressed FOIS: 1.479130 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.479130 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13223 + Compute : 0.628073 seconds 6.50e-01 Gb + Compute : 0.004428 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00021527 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000523 + State 6: E(PT2) corr: -0.00014649 + State 7: E(PT2) corr: -0.00000265 + State 8: E(PT2) corr: -0.00002597 + State 9: E(PT2) corr: -0.00000239 + State 10: E(PT2) corr: -0.00000269 + Root E(0) E(2) + 1 -11.53111509 -11.53111600 + 2 -11.45094815 -11.45094942 + 3 -11.43917623 -11.43939149 + 4 -11.38212281 -11.38212524 + 5 -11.37947468 -11.37947991 + 6 -11.37110652 -11.37125301 + 7 -11.37090529 -11.37090794 + 8 -11.37083427 -11.37086024 + 9 -11.37081864 -11.37082103 + 10 -11.36060300 -11.36060570 + ......................................................................................| + Total time spent building PT1: 1.519976 seconds + FOIS compressed from: 13223 → 13111 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.029286 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 1.002118 seconds (105.76 k allocations: 987.160 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43931989 -11.38212550 -11.37947895 -11.37113317 -11.37090820 -11.37084046 -11.37082128* -11.36060596 R: 5.3e-06* 5.7e-06* 4.2e-04 3.3e-05 1.0e-04 4.1e-03 1.1e-05 1.6e-03 1.0e-05* 3.2e-05 LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43932094 -11.38212551* -11.37947901 -11.37125619 -11.37090820* -11.37085270 -11.37082128* -11.36060597* R: 7.3e-07* 9.3e-07* 5.4e-05 4.8e-06* 2.6e-05 7.3e-04 2.4e-06* 1.9e-04 2.1e-06* 5.7e-06* LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43932095 -11.38212551* -11.37947901 -11.37126113 -11.37090820* -11.37085303 -11.37082128* -11.36060597* R: 1.6e-07* 2.4e-07* 2.2e-05 2.8e-06* 1.5e-05 4.8e-04 1.2e-06* 1.2e-04 8.4e-07* 4.2e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43932095 -11.38212551* -11.37947902 -11.37126185 -11.37090820* -11.37085308 -11.37082128* -11.36060597* R: 4.3e-08* 9.3e-08* 1.1e-05 9.5e-07* 2.1e-05 1.6e-04 1.6e-06* 4.0e-05 8.2e-07* 2.0e-06* LinDep: 2.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094954* -11.43932095* -11.38212551* -11.37947902* -11.37126192 -11.37090820* -11.37085308 -11.37082128* -11.36060597* R: 1.2e-08* 4.0e-08* 4.4e-06* 3.6e-07* 8.7e-06* 6.2e-05 8.2e-07* 1.6e-05 4.3e-07* 1.7e-06* LinDep: 6.7e-16* + Iter: 6 SS: 60 E: -11.53111607* -11.45094954* -11.43932095* -11.38212551* -11.37947902* -11.37126193 -11.37090820* -11.37085308* -11.37082128* -11.36060597* R: 4.1e-09* 1.6e-08* 1.8e-06* 1.6e-07* 4.4e-06* 3.1e-05 4.6e-07* 7.9e-06* 2.3e-07* 1.1e-06* LinDep: 8.9e-16* + Iter: 7 SS: 70 E: -11.53111607* -11.45094954* -11.43932095* -11.38212551* -11.37947902* -11.37126194 -11.37090820* -11.37085308* -11.37082128* -11.36060597* R: 1.5e-09* 6.8e-09* 7.9e-07* 6.3e-08* 2.3e-06* 1.7e-05 2.8e-07* 4.5e-06* 1.1e-07* 5.9e-07* LinDep: 2.6e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094954* -11.43932095* -11.38212551* -11.37947902* -11.37126194* -11.37090820* -11.37085308* -11.37082128* -11.36060597* R: 4.7e-10* 2.8e-09* 3.5e-07* 3.2e-08* 9.7e-07* 8.2e-06* 1.3e-07* 2.2e-06* 4.2e-08* 3.3e-07* LinDep: 5.6e-15* + Diagonalization time: 3.864813 seconds + Compute : 0.167246 seconds (49.41 k allocations: 149.738 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43932095 1.99999957 + 4 -11.38212551 2.00000002 + 5 -11.37947902 0.00001972 + 6 -11.37126194 2.00000100 + 7 -11.37090820 0.00040217 + 8 -11.37085308 2.00001647 + 9 -11.37082128 5.99961531 + 10 -11.36060597 2.00000002 + ==================================================================| + E(Reference): -11.53111509 -11.45094815 -11.43917623 -11.38212281 -11.37947468 -11.37110652 -11.37090529 -11.37083427 -11.37081864 -11.36060300 + E(PT2): -11.53111600 -11.45094942 -11.43939149 -11.38212524 -11.37947991 -11.37125301 -11.37090794 -11.37086024 -11.37082103 -11.36060570 + E(BST): -11.53111607 -11.45094954 -11.43932095 -11.38212551 -11.37947902 -11.37126194 -11.37090820 -11.37085308 -11.37082128 -11.36060597 + + + + + =================================================================== + BST Iteration: 144 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.262875 seconds (243.34 k allocations: 122.599 MiB) + Compute : 0.010438 seconds (43.44 k allocations: 12.143 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094815 2.00000026 + 3 -11.43931907 1.99999983 + 4 -11.38212282 2.00000011 + 5 -11.37947592 0.00002290 + 6 -11.37125905 2.00000116 + 7 -11.37090532 0.00040862 + 8 -11.37085004 2.00001766 + 9 -11.37081866 5.99960994 + 10 -11.36060303 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.332509 seconds (662.98 k allocations: 1.317 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.361082 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.361082 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 1.003064 seconds 6.49e-01 Gb + Compute : 0.004372 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00021410 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000518 + State 6: E(PT2) corr: -0.00008286 + State 7: E(PT2) corr: -0.00000265 + State 8: E(PT2) corr: -0.00000808 + State 9: E(PT2) corr: -0.00000238 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094815 -11.45094942 + 3 -11.43931907 -11.43953316 + 4 -11.38212282 -11.38212525 + 5 -11.37947592 -11.37948111 + 6 -11.37125905 -11.37134191 + 7 -11.37090532 -11.37090796 + 8 -11.37085004 -11.37085812 + 9 -11.37081866 -11.37082104 + 10 -11.36060303 -11.36060571 + ......................................................................................| + Total time spent building PT1: 1.493022 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019516 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.786401 seconds (104.84 k allocations: 987.136 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43946098 -11.38212552* -11.37948020 -11.37130231 -11.37090822* -11.37085553 -11.37082129* -11.36060598* R: 3.7e-06* 4.3e-06* 8.3e-04 9.1e-06* 2.5e-05 8.2e-04 6.2e-06* 1.9e-04 5.5e-06* 7.6e-06* LinDep: 2.7e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43946427 -11.38212552* -11.37948020 -11.37130691 -11.37090822* -11.37085577 -11.37082129* -11.36060598* R: 5.3e-07* 1.6e-06* 8.1e-05 1.5e-06* 2.4e-05 1.1e-04 2.0e-06* 2.5e-05 1.3e-06* 2.2e-06* LinDep: 4.2e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43946429 -11.38212552* -11.37948020 -11.37130695 -11.37090822* -11.37085577* -11.37082129* -11.36060598* R: 1.2e-07* 6.5e-07* 2.3e-05 6.4e-07* 1.7e-05 4.1e-05 1.3e-06* 9.1e-06* 5.2e-07* 1.3e-06* LinDep: 3.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43946429* -11.38212552* -11.37948021 -11.37130695 -11.37090822* -11.37085577* -11.37082129* -11.36060598* R: 2.8e-08* 1.5e-07* 8.0e-06* 3.9e-07* 1.8e-05 2.0e-05 1.5e-06* 4.8e-06* 3.0e-07* 1.3e-06* LinDep: 1.3e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094954* -11.43946429* -11.38212552* -11.37948021* -11.37130695* -11.37090822* -11.37085577* -11.37082129* -11.36060598* R: 8.2e-09* 5.1e-08* 2.3e-06* 2.3e-07* 4.6e-06* 7.9e-06* 5.1e-07* 1.9e-06* 1.1e-07* 1.2e-06* LinDep: 3.8e-15* + Diagonalization time: 2.208770 seconds + Compute : 0.129744 seconds (49.48 k allocations: 149.740 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43946429 1.99999958 + 4 -11.38212552 2.00000002 + 5 -11.37948021 0.00001742 + 6 -11.37130695 2.00000079 + 7 -11.37090822 0.00038547 + 8 -11.37085577 2.00001630 + 9 -11.37082129 5.99963167 + 10 -11.36060598 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094815 -11.43931907 -11.38212282 -11.37947592 -11.37125905 -11.37090532 -11.37085004 -11.37081866 -11.36060303 + E(PT2): -11.53111600 -11.45094942 -11.43953316 -11.38212525 -11.37948111 -11.37134191 -11.37090796 -11.37085812 -11.37082104 -11.36060571 + E(BST): -11.53111607 -11.45094954 -11.43946429 -11.38212552 -11.37948021 -11.37130695 -11.37090822 -11.37085577 -11.37082129 -11.36060598 + + + + + =================================================================== + BST Iteration: 145 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.278484 seconds (243.01 k allocations: 122.587 MiB) + Compute : 0.010160 seconds (43.44 k allocations: 12.144 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094815 2.00000026 + 3 -11.43946240 1.99999983 + 4 -11.38212282 2.00000011 + 5 -11.37947711 0.00002060 + 6 -11.37130407 2.00000093 + 7 -11.37090534 0.00039193 + 8 -11.37085271 2.00001751 + 9 -11.37081867 5.99962631 + 10 -11.36060303 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.527557 seconds (663.10 k allocations: 1.317 GiB, 11.85% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.558889 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.558889 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.723894 seconds 6.49e-01 Gb + Compute : 0.004320 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00021311 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000520 + State 6: E(PT2) corr: -0.00008087 + State 7: E(PT2) corr: -0.00000264 + State 8: E(PT2) corr: -0.00000691 + State 9: E(PT2) corr: -0.00000238 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094815 -11.45094942 + 3 -11.43946240 -11.43967551 + 4 -11.38212282 -11.38212525 + 5 -11.37947711 -11.37948231 + 6 -11.37130407 -11.37138494 + 7 -11.37090534 -11.37090799 + 8 -11.37085271 -11.37085962 + 9 -11.37081867 -11.37082105 + 10 -11.36060303 -11.36060572 + ......................................................................................| + Total time spent building PT1: 1.013928 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.020264 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.789383 seconds (107.43 k allocations: 987.254 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43960488 -11.38212552* -11.37948139 -11.37134845 -11.37090825* -11.37085776 -11.37082130* -11.36060599* R: 9.2e-07* 8.8e-07* 1.2e-04 1.1e-06* 1.7e-05 5.6e-05 1.7e-06* 1.2e-05 1.5e-06* 2.0e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43960496 -11.38212552* -11.37948139 -11.37134847 -11.37090825* -11.37085776* -11.37082130* -11.36060599* R: 1.2e-07* 1.6e-07* 2.2e-05 4.4e-07* 3.3e-05 2.3e-05 2.2e-06* 4.8e-06* 3.3e-07* 1.3e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43960497 -11.38212552* -11.37948140 -11.37134847 -11.37090825* -11.37085776* -11.37082130* -11.36060599* R: 2.6e-08* 4.4e-08* 1.3e-05 4.5e-07* 1.3e-05 1.6e-05 1.2e-06* 3.0e-06* 1.2e-07* 1.9e-06* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43960497* -11.38212552* -11.37948140* -11.37134847* -11.37090825* -11.37085776* -11.37082130* -11.36060599* R: 7.0e-09* 2.0e-08* 5.1e-06* 2.5e-07* 6.1e-06* 1.0e-05* 7.4e-07* 2.0e-06* 7.7e-08* 1.8e-06* LinDep: 6.2e-15* + Diagonalization time: 2.375630 seconds + Compute : 0.167645 seconds (49.38 k allocations: 149.738 MiB, 47.10% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43960497 1.99999958 + 4 -11.38212552 2.00000002 + 5 -11.37948140 0.00001699 + 6 -11.37134847 2.00000064 + 7 -11.37090825 0.00037084 + 8 -11.37085776 2.00001612 + 9 -11.37082130 5.99964593 + 10 -11.36060599 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094815 -11.43946240 -11.38212282 -11.37947711 -11.37130407 -11.37090534 -11.37085271 -11.37081867 -11.36060303 + E(PT2): -11.53111600 -11.45094942 -11.43967551 -11.38212525 -11.37948231 -11.37138494 -11.37090799 -11.37085962 -11.37082105 -11.36060572 + E(BST): -11.53111607 -11.45094954 -11.43960497 -11.38212552 -11.37948140 -11.37134847 -11.37090825 -11.37085776 -11.37082130 -11.36060599 + + + + + =================================================================== + BST Iteration: 146 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.461441 seconds (244.16 k allocations: 122.637 MiB, 40.92% gc time) + Compute : 0.010469 seconds (43.99 k allocations: 12.165 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094815 2.00000026 + 3 -11.43960308 1.99999984 + 4 -11.38212283 2.00000011 + 5 -11.37947830 0.00002016 + 6 -11.37134560 2.00000078 + 7 -11.37090537 0.00037729 + 8 -11.37085469 2.00001733 + 9 -11.37081868 5.99964059 + 10 -11.36060304 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.341992 seconds (663.52 k allocations: 1.317 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.374669 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.374669 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.666621 seconds 6.49e-01 Gb + Compute : 0.004337 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00021172 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000521 + State 6: E(PT2) corr: -0.00008102 + State 7: E(PT2) corr: -0.00000264 + State 8: E(PT2) corr: -0.00000625 + State 9: E(PT2) corr: -0.00000238 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094815 -11.45094942 + 3 -11.43960308 -11.43981481 + 4 -11.38212283 -11.38212526 + 5 -11.37947830 -11.37948351 + 6 -11.37134560 -11.37142663 + 7 -11.37090537 -11.37090801 + 8 -11.37085469 -11.37086095 + 9 -11.37081868 -11.37082106 + 10 -11.36060304 -11.36060572 + ......................................................................................| + Total time spent building PT1: 0.929220 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017739 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.970759 seconds (107.58 k allocations: 987.236 MiB, 17.18% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43974447 -11.38212553* -11.37948259 -11.37139013 -11.37090827* -11.37085944 -11.37082131* -11.36060600* R: 2.8e-07* 3.1e-07* 1.1e-04 7.5e-07* 1.7e-05 6.2e-05 1.3e-06* 1.2e-05 6.1e-07* 2.1e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43974453 -11.38212553* -11.37948259 -11.37139016 -11.37090827* -11.37085944* -11.37082131* -11.36060600* R: 4.0e-08* 7.5e-08* 2.2e-05 3.5e-07* 3.2e-05 1.9e-05 2.3e-06* 3.7e-06* 2.3e-07* 1.5e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43974453 -11.38212553* -11.37948260 -11.37139016 -11.37090827* -11.37085944* -11.37082131* -11.36060600* R: 9.5e-09* 2.4e-08* 1.2e-05 4.5e-07* 1.3e-05 1.8e-05 1.2e-06* 3.2e-06* 1.3e-07* 2.1e-06* LinDep: 1.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43974453* -11.38212553* -11.37948260* -11.37139016* -11.37090827* -11.37085944* -11.37082131* -11.36060600* R: 3.4e-09* 1.2e-08* 4.6e-06* 2.1e-07* 6.4e-06* 9.3e-06* 7.2e-07* 1.8e-06* 8.1e-08* 1.6e-06* LinDep: 3.6e-15* + Diagonalization time: 1.467954 seconds + Compute : 0.120223 seconds (49.39 k allocations: 149.738 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43974453 1.99999958 + 4 -11.38212553 2.00000002 + 5 -11.37948260 0.00001781 + 6 -11.37139016 2.00000052 + 7 -11.37090827 0.00035786 + 8 -11.37085944 2.00001589 + 9 -11.37082131 5.99965858 + 10 -11.36060600 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094815 -11.43960308 -11.38212283 -11.37947830 -11.37134560 -11.37090537 -11.37085469 -11.37081868 -11.36060304 + E(PT2): -11.53111600 -11.45094942 -11.43981481 -11.38212526 -11.37948351 -11.37142663 -11.37090801 -11.37086095 -11.37082106 -11.36060572 + E(BST): -11.53111607 -11.45094954 -11.43974453 -11.38212553 -11.37948260 -11.37139016 -11.37090827 -11.37085944 -11.37082131 -11.36060600 + + + + + =================================================================== + BST Iteration: 147 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223050 seconds (242.97 k allocations: 122.583 MiB) + Compute : 0.011286 seconds (43.40 k allocations: 12.142 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094815 2.00000026 + 3 -11.43974265 1.99999984 + 4 -11.38212283 2.00000011 + 5 -11.37947950 0.00002099 + 6 -11.37138730 2.00000065 + 7 -11.37090540 0.00036430 + 8 -11.37085637 2.00001710 + 9 -11.37081869 5.99965323 + 10 -11.36060305 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.621298 seconds (663.00 k allocations: 1.317 GiB, 24.08% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.650101 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.650101 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.632358 seconds 6.10e-01 Gb + Compute : 0.004352 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00021026 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000522 + State 6: E(PT2) corr: -0.00008118 + State 7: E(PT2) corr: -0.00000264 + State 8: E(PT2) corr: -0.00000574 + State 9: E(PT2) corr: -0.00000238 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094815 -11.45094943 + 3 -11.43974265 -11.43995292 + 4 -11.38212283 -11.38212526 + 5 -11.37947950 -11.37948473 + 6 -11.37138730 -11.37146848 + 7 -11.37090540 -11.37090804 + 8 -11.37085637 -11.37086211 + 9 -11.37081869 -11.37082107 + 10 -11.36060305 -11.36060573 + ......................................................................................| + Total time spent building PT1: 0.878694 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018421 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.663048 seconds (105.81 k allocations: 987.156 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.43988285 -11.38212553* -11.37948380 -11.37143197 -11.37090829* -11.37086087* -11.37082132* -11.36060601* R: 2.8e-07* 3.3e-07* 1.2e-04 6.2e-07* 1.7e-05 5.1e-05 1.3e-06* 9.3e-06* 5.7e-07* 1.9e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.43988292 -11.38212553* -11.37948380 -11.37143199 -11.37090829* -11.37086087* -11.37082132* -11.36060601* R: 3.9e-08* 7.4e-08* 2.1e-05 3.5e-07* 3.2e-05 2.3e-05 2.3e-06* 4.3e-06* 1.8e-07* 1.4e-06* LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.43988292 -11.38212553* -11.37948380 -11.37143199 -11.37090829* -11.37086087* -11.37082132* -11.36060601* R: 8.5e-09* 2.3e-08* 1.2e-05 4.3e-07* 1.4e-05 1.6e-05 1.3e-06* 2.7e-06* 9.0e-08* 2.1e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.43988292* -11.38212553* -11.37948380* -11.37143200* -11.37090829* -11.37086087* -11.37082132* -11.36060601* R: 2.9e-09* 1.1e-08* 3.9e-06* 2.1e-07* 6.0e-06* 9.0e-06* 6.9e-07* 1.6e-06* 6.1e-08* 1.5e-06* LinDep: 2.7e-15* + Diagonalization time: 1.461925 seconds + Compute : 0.281807 seconds (49.60 k allocations: 149.744 MiB, 57.62% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.43988292 1.99999959 + 4 -11.38212553 2.00000002 + 5 -11.37948380 0.00001713 + 6 -11.37143200 2.00000043 + 7 -11.37090829 0.00034049 + 8 -11.37086087 2.00001562 + 9 -11.37082132 5.99967563 + 10 -11.36060601 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094815 -11.43974265 -11.38212283 -11.37947950 -11.37138730 -11.37090540 -11.37085637 -11.37081869 -11.36060305 + E(PT2): -11.53111600 -11.45094943 -11.43995292 -11.38212526 -11.37948473 -11.37146848 -11.37090804 -11.37086211 -11.37082107 -11.36060573 + E(BST): -11.53111607 -11.45094954 -11.43988292 -11.38212553 -11.37948380 -11.37143200 -11.37090829 -11.37086087 -11.37082132 -11.36060601 + + + + + =================================================================== + BST Iteration: 148 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.290893 seconds (243.67 k allocations: 122.610 MiB) + Compute : 0.010259 seconds (43.67 k allocations: 12.151 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.43988105 1.99999984 + 4 -11.38212284 2.00000011 + 5 -11.37948071 0.00002031 + 6 -11.37142915 2.00000056 + 7 -11.37090542 0.00034692 + 8 -11.37085780 2.00001684 + 9 -11.37081871 5.99967029 + 10 -11.36060306 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.236127 seconds (662.90 k allocations: 1.317 GiB) + Now collect thread results : 0.000017 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.263281 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.263281 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.622711 seconds 6.48e-01 Gb + Compute : 0.004321 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00020891 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000524 + State 6: E(PT2) corr: -0.00008121 + State 7: E(PT2) corr: -0.00000264 + State 8: E(PT2) corr: -0.00000533 + State 9: E(PT2) corr: -0.00000237 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.43988105 -11.44008995 + 4 -11.38212284 -11.38212526 + 5 -11.37948071 -11.37948595 + 6 -11.37142915 -11.37151035 + 7 -11.37090542 -11.37090806 + 8 -11.37085780 -11.37086313 + 9 -11.37081871 -11.37082108 + 10 -11.36060306 -11.36060574 + ......................................................................................| + Total time spent building PT1: 0.879603 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017887 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 2.048772 seconds (106.77 k allocations: 987.204 MiB, 70.05% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44002014 -11.38212553* -11.37948501 -11.37147387 -11.37090832* -11.37086211* -11.37082133* -11.36060602* R: 2.6e-07* 2.9e-07* 8.7e-05 5.0e-07* 1.7e-05 5.3e-05 1.2e-06* 9.0e-06* 5.1e-07* 1.8e-06* LinDep: 2.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44002018 -11.38212553* -11.37948501 -11.37147390 -11.37090832* -11.37086211* -11.37082133* -11.36060602* R: 3.7e-08* 6.9e-08* 2.0e-05 3.6e-07* 3.2e-05 2.5e-05 2.4e-06* 4.4e-06* 1.4e-07* 1.5e-06* LinDep: 4.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44002018 -11.38212553* -11.37948502 -11.37147391 -11.37090832* -11.37086211* -11.37082133* -11.36060602* R: 8.0e-09* 2.1e-08* 1.0e-05 3.8e-07* 1.3e-05 1.5e-05 1.2e-06* 2.3e-06* 8.4e-08* 1.9e-06* LinDep: 1.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44002018* -11.38212553* -11.37948502* -11.37147391* -11.37090832* -11.37086212* -11.37082133* -11.36060602* R: 2.7e-09* 1.1e-08* 3.9e-06* 2.0e-07* 6.4e-06* 8.9e-06* 7.2e-07* 1.5e-06* 5.7e-08* 1.6e-06* LinDep: 2.9e-15* + Diagonalization time: 2.516976 seconds + Compute : 0.122262 seconds (49.25 k allocations: 149.731 MiB, 15.01% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44002018 1.99999959 + 4 -11.38212553 2.00000002 + 5 -11.37948502 0.00001810 + 6 -11.37147391 2.00000036 + 7 -11.37090832 0.00032841 + 8 -11.37086212 2.00001535 + 9 -11.37082133 5.99968739 + 10 -11.36060602 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.43988105 -11.38212284 -11.37948071 -11.37142915 -11.37090542 -11.37085780 -11.37081871 -11.36060306 + E(PT2): -11.53111600 -11.45094943 -11.44008995 -11.38212526 -11.37948595 -11.37151035 -11.37090806 -11.37086313 -11.37082108 -11.36060574 + E(BST): -11.53111607 -11.45094954 -11.44002018 -11.38212553 -11.37948502 -11.37147391 -11.37090832 -11.37086212 -11.37082133 -11.36060602 + + + + + =================================================================== + BST Iteration: 149 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.481901 seconds (244.74 k allocations: 122.666 MiB, 48.78% gc time) + Compute : 0.010114 seconds (43.83 k allocations: 12.157 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44001831 1.99999985 + 4 -11.38212284 2.00000011 + 5 -11.37948192 0.00002128 + 6 -11.37147107 2.00000048 + 7 -11.37090545 0.00033483 + 8 -11.37085903 2.00001657 + 9 -11.37081872 5.99968206 + 10 -11.36060307 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.269556 seconds (663.07 k allocations: 1.317 GiB, 0.34% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.294124 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.294124 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.657086 seconds 6.49e-01 Gb + Compute : 0.004313 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00020739 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000525 + State 6: E(PT2) corr: -0.00008110 + State 7: E(PT2) corr: -0.00000264 + State 8: E(PT2) corr: -0.00000501 + State 9: E(PT2) corr: -0.00000237 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44001831 -11.44022570 + 4 -11.38212284 -11.38212527 + 5 -11.37948192 -11.37948717 + 6 -11.37147107 -11.37155216 + 7 -11.37090545 -11.37090808 + 8 -11.37085903 -11.37086404 + 9 -11.37081872 -11.37082109 + 10 -11.36060307 -11.36060575 + ......................................................................................| + Total time spent building PT1: 0.918899 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018068 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 1.001467 seconds (107.31 k allocations: 987.268 MiB, 16.62% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44015614 -11.38212554* -11.37948623 -11.37151577 -11.37090834* -11.37086320* -11.37082134* -11.36060603* R: 2.6e-07* 3.2e-07* 1.1e-04 5.2e-07* 1.7e-05 5.3e-05 1.3e-06* 8.6e-06* 5.5e-07* 1.8e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44015620 -11.38212554* -11.37948623 -11.37151580 -11.37090834* -11.37086320* -11.37082134* -11.36060603* R: 3.6e-08* 6.9e-08* 1.9e-05 3.3e-07* 3.2e-05 2.6e-05 2.3e-06* 4.4e-06* 1.8e-07* 1.4e-06* LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44015620 -11.38212554* -11.37948624 -11.37151580 -11.37090834* -11.37086320* -11.37082134* -11.36060603* R: 7.9e-09* 2.2e-08* 1.2e-05 4.2e-07* 1.4e-05 1.6e-05 1.3e-06* 2.4e-06* 8.8e-08* 2.0e-06* LinDep: 1.9e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44015620* -11.38212554* -11.37948624* -11.37151580* -11.37090834* -11.37086320* -11.37082134* -11.36060603* R: 2.6e-09* 1.2e-08* 3.7e-06* 2.2e-07* 5.5e-06* 8.3e-06* 6.5e-07* 1.3e-06* 6.3e-08* 1.7e-06* LinDep: 8.9e-16* + Diagonalization time: 1.427891 seconds + Compute : 0.158214 seconds (49.42 k allocations: 149.738 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44015620 1.99999959 + 4 -11.38212554 2.00000002 + 5 -11.37948624 0.00001748 + 6 -11.37151580 2.00000030 + 7 -11.37090834 0.00031582 + 8 -11.37086320 2.00001512 + 9 -11.37082134 5.99969962 + 10 -11.36060603 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44001831 -11.38212284 -11.37948192 -11.37147107 -11.37090545 -11.37085903 -11.37081872 -11.36060307 + E(PT2): -11.53111600 -11.45094943 -11.44022570 -11.38212527 -11.37948717 -11.37155216 -11.37090808 -11.37086404 -11.37082109 -11.36060575 + E(BST): -11.53111607 -11.45094954 -11.44015620 -11.38212554 -11.37948624 -11.37151580 -11.37090834 -11.37086320 -11.37082134 -11.36060603 + + + + + =================================================================== + BST Iteration: 150 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.246001 seconds (243.16 k allocations: 122.589 MiB) + Compute : 0.010545 seconds (43.53 k allocations: 12.147 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44015433 1.99999985 + 4 -11.38212285 2.00000011 + 5 -11.37948314 0.00002066 + 6 -11.37151297 2.00000042 + 7 -11.37090547 0.00032224 + 8 -11.37086011 2.00001634 + 9 -11.37081873 5.99969429 + 10 -11.36060308 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.687243 seconds (663.02 k allocations: 1.317 GiB, 24.76% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.718003 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.718003 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.730134 seconds 6.49e-01 Gb + Compute : 0.004528 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00020601 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000527 + State 6: E(PT2) corr: -0.00008095 + State 7: E(PT2) corr: -0.00000263 + State 8: E(PT2) corr: -0.00000474 + State 9: E(PT2) corr: -0.00000237 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44015433 -11.44036034 + 4 -11.38212285 -11.38212527 + 5 -11.37948314 -11.37948841 + 6 -11.37151297 -11.37159392 + 7 -11.37090547 -11.37090810 + 8 -11.37086011 -11.37086484 + 9 -11.37081873 -11.37082110 + 10 -11.36060308 -11.36060576 + ......................................................................................| + Total time spent building PT1: 0.979730 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018281 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 0.703711 seconds (105.84 k allocations: 987.168 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44029102 -11.38212554* -11.37948746 -11.37155761 -11.37090836* -11.37086415* -11.37082135* -11.36060603* R: 2.5e-07* 2.8e-07* 7.6e-05 4.5e-07* 1.7e-05 5.6e-05 1.2e-06* 8.4e-06* 4.9e-07* 1.9e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44029105 -11.38212554* -11.37948746 -11.37155765 -11.37090836* -11.37086415* -11.37082135* -11.36060603* R: 3.4e-08* 6.5e-08* 1.9e-05 3.5e-07* 3.3e-05 2.8e-05 2.4e-06* 4.4e-06* 1.2e-07* 1.5e-06* LinDep: 1.1e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44029105* -11.38212554* -11.37948747 -11.37155765 -11.37090836* -11.37086415* -11.37082135* -11.36060603* R: 7.6e-09* 1.9e-08* 1.0e-05* 3.8e-07* 1.2e-05 1.3e-05 1.1e-06* 1.8e-06* 6.8e-08* 2.0e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44029106* -11.38212554* -11.37948747* -11.37155765* -11.37090836* -11.37086415* -11.37082135* -11.36060603* R: 2.6e-09* 9.3e-09* 4.3e-06* 2.0e-07* 6.1e-06* 7.7e-06* 7.1e-07* 1.2e-06* 5.0e-08* 1.5e-06* LinDep: 2.2e-16* + Diagonalization time: 1.438903 seconds + Compute : 0.121825 seconds (49.84 k allocations: 149.754 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44029106 1.99999960 + 4 -11.38212554 2.00000002 + 5 -11.37948747 0.00001837 + 6 -11.37155765 2.00000025 + 7 -11.37090836 0.00030150 + 8 -11.37086415 2.00001481 + 9 -11.37082135 5.99971368 + 10 -11.36060603 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44015433 -11.38212285 -11.37948314 -11.37151297 -11.37090547 -11.37086011 -11.37081873 -11.36060308 + E(PT2): -11.53111600 -11.45094943 -11.44036034 -11.38212527 -11.37948841 -11.37159392 -11.37090810 -11.37086484 -11.37082110 -11.36060576 + E(BST): -11.53111607 -11.45094954 -11.44029106 -11.38212554 -11.37948747 -11.37155765 -11.37090836 -11.37086415 -11.37082135 -11.36060603 + + + + + =================================================================== + BST Iteration: 151 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.400050 seconds (243.48 k allocations: 122.597 MiB, 41.21% gc time) + Compute : 0.009990 seconds (42.60 k allocations: 9.882 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44028919 1.99999985 + 4 -11.38212285 2.00000011 + 5 -11.37948437 0.00002155 + 6 -11.37155483 2.00000037 + 7 -11.37090549 0.00030791 + 8 -11.37086105 2.00001603 + 9 -11.37081874 5.99970835 + 10 -11.36060309 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.206228 seconds (660.92 k allocations: 1.275 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.231093 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.231093 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.639778 seconds 6.49e-01 Gb + Compute : 0.004413 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00020447 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000528 + State 6: E(PT2) corr: -0.00008073 + State 7: E(PT2) corr: -0.00000263 + State 8: E(PT2) corr: -0.00000452 + State 9: E(PT2) corr: -0.00000237 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44028919 -11.44049366 + 4 -11.38212285 -11.38212528 + 5 -11.37948437 -11.37948965 + 6 -11.37155483 -11.37163556 + 7 -11.37090549 -11.37090813 + 8 -11.37086105 -11.37086557 + 9 -11.37081874 -11.37082111 + 10 -11.36060309 -11.36060577 + ......................................................................................| + Total time spent building PT1: 0.899155 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 6014 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017823 seconds + |== BST CI ======================================================== + Solve CI with # variables: 6014 + Cache Hamiltonian: 1.846203 seconds (105.41 k allocations: 987.151 MiB, 66.86% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44042459 -11.38212555* -11.37948869 -11.37159936 -11.37090839* -11.37086499* -11.37082136* -11.36060604* R: 2.6e-07* 3.2e-07* 1.0e-04 4.6e-07* 1.7e-05 5.7e-05 1.2e-06* 8.1e-06* 5.4e-07* 1.7e-06* LinDep: 2.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44042464 -11.38212555* -11.37948870 -11.37159940 -11.37090839* -11.37086499* -11.37082136* -11.36060604* R: 3.5e-08* 6.9e-08* 1.9e-05 3.5e-07* 3.4e-05 2.8e-05 2.5e-06* 4.1e-06* 1.6e-07* 1.5e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44042464 -11.38212555* -11.37948870 -11.37159940 -11.37090839* -11.37086499* -11.37082136* -11.36060604* R: 7.8e-09* 2.3e-08* 1.1e-05 4.0e-07* 1.3e-05 1.4e-05 1.3e-06* 1.9e-06* 9.0e-08* 2.2e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44042464* -11.38212555* -11.37948870* -11.37159941* -11.37090839* -11.37086499* -11.37082136* -11.36060604* R: 2.6e-09* 1.3e-08* 3.1e-06* 1.8e-07* 5.6e-06* 7.2e-06* 6.6e-07* 1.1e-06* 6.1e-08* 1.6e-06* LinDep: 8.9e-16* + Diagonalization time: 1.890406 seconds + Compute : 0.303564 seconds (49.36 k allocations: 149.737 MiB, 72.92% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44042464 1.99999960 + 4 -11.38212555 2.00000002 + 5 -11.37948870 0.00001778 + 6 -11.37159941 2.00000021 + 7 -11.37090839 0.00029083 + 8 -11.37086499 2.00001459 + 9 -11.37082136 5.99972398 + 10 -11.36060604 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44028919 -11.38212285 -11.37948437 -11.37155483 -11.37090549 -11.37086105 -11.37081874 -11.36060309 + E(PT2): -11.53111600 -11.45094943 -11.44049366 -11.38212528 -11.37948965 -11.37163556 -11.37090813 -11.37086557 -11.37082111 -11.36060577 + E(BST): -11.53111607 -11.45094954 -11.44042464 -11.38212555 -11.37948870 -11.37159941 -11.37090839 -11.37086499 -11.37082136 -11.36060604 + + + + + =================================================================== + BST Iteration: 152 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 6014 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.246328 seconds (243.33 k allocations: 122.598 MiB) + Compute : 0.010332 seconds (43.58 k allocations: 12.149 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44042278 1.99999986 + 4 -11.38212286 2.00000011 + 5 -11.37948560 0.00002096 + 6 -11.37159658 2.00000033 + 7 -11.37090552 0.00029723 + 8 -11.37086189 2.00001582 + 9 -11.37081875 5.99971865 + 10 -11.36060310 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.270035 seconds (662.88 k allocations: 1.317 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.297337 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.297337 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.645789 seconds 6.49e-01 Gb + Compute : 0.004451 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00020307 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000530 + State 6: E(PT2) corr: -0.00008048 + State 7: E(PT2) corr: -0.00000263 + State 8: E(PT2) corr: -0.00000433 + State 9: E(PT2) corr: -0.00000237 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44042278 -11.44062585 + 4 -11.38212286 -11.38212528 + 5 -11.37948560 -11.37949090 + 6 -11.37159658 -11.37167706 + 7 -11.37090552 -11.37090815 + 8 -11.37086189 -11.37086622 + 9 -11.37081875 -11.37082112 + 10 -11.36060310 -11.36060578 + ......................................................................................| + Total time spent building PT1: 0.910971 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5946 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018208 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5946 + Cache Hamiltonian: 0.823453 seconds (105.18 k allocations: 966.182 MiB, 19.60% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44055700 -11.38212555* -11.37948993 -11.37164099 -11.37090841* -11.37086574* -11.37082136* -11.36060605* R: 1.4e-06* 1.3e-06* 7.2e-05 1.8e-06* 1.7e-05 5.8e-05 3.3e-06* 8.2e-06* 3.3e-06* 3.4e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44055703 -11.38212555* -11.37948994 -11.37164103 -11.37090841* -11.37086574* -11.37082136* -11.36060605* R: 2.3e-07* 2.1e-07* 1.8e-05 5.2e-07* 3.4e-05 3.5e-05 2.6e-06* 4.9e-06* 6.9e-07* 1.5e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44055703 -11.38212555* -11.37948994 -11.37164103 -11.37090841* -11.37086574* -11.37082136* -11.36060605* R: 5.2e-08* 5.2e-08* 1.3e-05 3.9e-07* 1.5e-05 1.4e-05 1.3e-06* 1.9e-06* 1.7e-07* 1.6e-06* LinDep: 1.4e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44055703* -11.38212555* -11.37948994* -11.37164103* -11.37090841* -11.37086574* -11.37082136* -11.36060605* R: 1.4e-08* 1.7e-08* 5.4e-06* 2.8e-07* 6.8e-06* 8.1e-06* 7.3e-07* 9.8e-07* 7.9e-08* 2.0e-06* LinDep: 4.4e-15* + Diagonalization time: 1.407303 seconds + Compute : 0.117146 seconds (49.47 k allocations: 146.545 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44055703 1.99999961 + 4 -11.38212555 2.00000002 + 5 -11.37948994 0.00001867 + 6 -11.37164103 2.00000018 + 7 -11.37090841 0.00027868 + 8 -11.37086574 2.00001429 + 9 -11.37082136 5.99973586 + 10 -11.36060605 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44042278 -11.38212286 -11.37948560 -11.37159658 -11.37090552 -11.37086189 -11.37081875 -11.36060310 + E(PT2): -11.53111600 -11.45094943 -11.44062585 -11.38212528 -11.37949090 -11.37167706 -11.37090815 -11.37086622 -11.37082112 -11.36060578 + E(BST): -11.53111607 -11.45094954 -11.44055703 -11.38212555 -11.37948994 -11.37164103 -11.37090841 -11.37086574 -11.37082136 -11.36060605 + + + + + =================================================================== + BST Iteration: 153 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5946 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.230538 seconds (244.88 k allocations: 122.658 MiB) + Compute : 0.011156 seconds (43.61 k allocations: 12.150 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44055518 1.99999986 + 4 -11.38212286 2.00000011 + 5 -11.37948684 0.00002185 + 6 -11.37163822 2.00000030 + 7 -11.37090554 0.00028507 + 8 -11.37086264 2.00001551 + 9 -11.37081876 5.99973054 + 10 -11.36060310 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.830878 seconds (663.27 k allocations: 1.317 GiB, 23.64% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.861680 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.861680 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.687623 seconds 5.16e-01 Gb + Compute : 0.004310 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00020154 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000531 + State 6: E(PT2) corr: -0.00008019 + State 7: E(PT2) corr: -0.00000263 + State 8: E(PT2) corr: -0.00000418 + State 9: E(PT2) corr: -0.00000237 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44055518 -11.44075672 + 4 -11.38212286 -11.38212529 + 5 -11.37948684 -11.37949216 + 6 -11.37163822 -11.37171841 + 7 -11.37090554 -11.37090817 + 8 -11.37086264 -11.37086681 + 9 -11.37081876 -11.37082113 + 10 -11.36060310 -11.36060579 + ......................................................................................| + Total time spent building PT1: 0.952644 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5946 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017506 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5946 + Cache Hamiltonian: 0.655808 seconds (108.92 k allocations: 966.355 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44068812 -11.38212556* -11.37949118 -11.37168247 -11.37090843* -11.37086641* -11.37082137* -11.36060606* R: 2.4e-07* 2.8e-07* 8.8e-05 4.8e-07* 1.7e-05 5.9e-05 1.3e-06* 7.7e-06* 4.5e-07* 2.2e-06* LinDep: 1.3e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44068816 -11.38212556* -11.37949119 -11.37168251 -11.37090843* -11.37086641* -11.37082137* -11.36060606* R: 3.2e-08* 6.1e-08* 1.8e-05 3.6e-07* 3.5e-05 2.9e-05 2.4e-06* 3.9e-06* 1.7e-07* 1.5e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44068816 -11.38212556* -11.37949119 -11.37168251 -11.37090843* -11.37086641* -11.37082137* -11.36060606* R: 7.3e-09* 2.0e-08* 1.2e-05 4.4e-07* 1.4e-05 1.5e-05 1.3e-06* 1.7e-06* 8.9e-08* 2.4e-06* LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44068816* -11.38212556* -11.37949119* -11.37168251* -11.37090843* -11.37086641* -11.37082137* -11.36060606* R: 2.6e-09* 1.0e-08* 3.2e-06* 2.0e-07* 7.6e-06* 6.8e-06* 8.6e-07* 8.8e-07* 5.8e-08* 1.9e-06* LinDep: 6.9e-15* + Diagonalization time: 1.590401 seconds + Compute : 0.133762 seconds (49.31 k allocations: 146.542 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44068816 1.99999961 + 4 -11.38212556 2.00000002 + 5 -11.37949119 0.00001792 + 6 -11.37168251 2.00000015 + 7 -11.37090843 0.00026508 + 8 -11.37086641 2.00001402 + 9 -11.37082137 5.99974916 + 10 -11.36060606 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44055518 -11.38212286 -11.37948684 -11.37163822 -11.37090554 -11.37086264 -11.37081876 -11.36060310 + E(PT2): -11.53111600 -11.45094943 -11.44075672 -11.38212529 -11.37949216 -11.37171841 -11.37090817 -11.37086681 -11.37082113 -11.36060579 + E(BST): -11.53111607 -11.45094954 -11.44068816 -11.38212556 -11.37949119 -11.37168251 -11.37090843 -11.37086641 -11.37082137 -11.36060606 + + + + + =================================================================== + BST Iteration: 154 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5946 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.401783 seconds (243.41 k allocations: 122.606 MiB, 43.19% gc time) + Compute : 0.010151 seconds (42.58 k allocations: 9.881 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44068631 1.99999986 + 4 -11.38212286 2.00000011 + 5 -11.37948809 0.00002111 + 6 -11.37167971 2.00000027 + 7 -11.37090556 0.00027146 + 8 -11.37086331 2.00001525 + 9 -11.37081877 5.99974384 + 10 -11.36060311 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.206991 seconds (660.65 k allocations: 1.275 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.232338 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.232338 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.638155 seconds 5.16e-01 Gb + Compute : 0.004332 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00020010 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000533 + State 6: E(PT2) corr: -0.00007986 + State 7: E(PT2) corr: -0.00000263 + State 8: E(PT2) corr: -0.00000404 + State 9: E(PT2) corr: -0.00000236 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44068631 -11.44088640 + 4 -11.38212286 -11.38212529 + 5 -11.37948809 -11.37949342 + 6 -11.37167971 -11.37175957 + 7 -11.37090556 -11.37090819 + 8 -11.37086331 -11.37086735 + 9 -11.37081877 -11.37082113 + 10 -11.36060311 -11.36060579 + ......................................................................................| + Total time spent building PT1: 0.887818 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5946 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018086 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5946 + Cache Hamiltonian: 1.362203 seconds (108.22 k allocations: 966.296 MiB, 55.38% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44081804 -11.38212556* -11.37949244 -11.37172377 -11.37090845* -11.37086702* -11.37082138* -11.36060607* R: 2.3e-07* 2.6e-07* 7.3e-05 4.0e-07* 1.8e-05 5.9e-05 1.3e-06* 7.3e-06* 4.4e-07* 2.1e-06* LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44081807 -11.38212556* -11.37949244 -11.37172382 -11.37090845* -11.37086702* -11.37082138* -11.36060607* R: 3.1e-08* 5.9e-08* 1.7e-05 3.3e-07* 3.3e-05 3.0e-05 2.4e-06* 3.7e-06* 1.5e-07* 1.5e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44081807* -11.38212556* -11.37949245 -11.37172382 -11.37090845* -11.37086702* -11.37082138* -11.36060607* R: 6.8e-09* 1.8e-08* 9.8e-06* 3.8e-07* 1.3e-05 1.3e-05 1.4e-06* 1.5e-06* 8.4e-08* 2.0e-06* LinDep: 2.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44081807* -11.38212556* -11.37949245* -11.37172382* -11.37090845* -11.37086702* -11.37082138* -11.36060607* R: 2.4e-09* 9.4e-09* 3.6e-06* 1.8e-07* 7.2e-06* 6.1e-06* 8.3e-07* 7.6e-07* 5.7e-08* 1.6e-06* LinDep: 1.4e-15* + Diagonalization time: 1.913308 seconds + Compute : 0.206375 seconds (49.31 k allocations: 146.541 MiB, 5.91% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44081807 1.99999961 + 4 -11.38212556 2.00000002 + 5 -11.37949245 0.00001896 + 6 -11.37172382 2.00000013 + 7 -11.37090845 0.00025660 + 8 -11.37086702 2.00001378 + 9 -11.37082138 5.99975732 + 10 -11.36060607 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44068631 -11.38212286 -11.37948809 -11.37167971 -11.37090556 -11.37086331 -11.37081877 -11.36060311 + E(PT2): -11.53111600 -11.45094943 -11.44088640 -11.38212529 -11.37949342 -11.37175957 -11.37090819 -11.37086735 -11.37082113 -11.36060579 + E(BST): -11.53111607 -11.45094954 -11.44081807 -11.38212556 -11.37949245 -11.37172382 -11.37090845 -11.37086702 -11.37082138 -11.36060607 + + + + + =================================================================== + BST Iteration: 155 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5946 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.270761 seconds (238.25 k allocations: 67.275 MiB, 18.32% gc time) + Compute : 0.179949 seconds (43.43 k allocations: 11.574 MiB, 93.99% gc time) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44081622 1.99999987 + 4 -11.38212287 2.00000011 + 5 -11.37948935 0.00002214 + 6 -11.37172102 2.00000024 + 7 -11.37090559 0.00026298 + 8 -11.37086391 2.00001501 + 9 -11.37081878 5.99975201 + 10 -11.36060312 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000045 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.238314 seconds (662.64 k allocations: 1.317 GiB, 0.31% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.265448 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.265448 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.608626 seconds 6.49e-01 Gb + Compute : 0.004503 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00019857 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000534 + State 6: E(PT2) corr: -0.00007954 + State 7: E(PT2) corr: -0.00000263 + State 8: E(PT2) corr: -0.00000393 + State 9: E(PT2) corr: -0.00000236 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44081622 -11.44101479 + 4 -11.38212287 -11.38212530 + 5 -11.37948935 -11.37949469 + 6 -11.37172102 -11.37180056 + 7 -11.37090559 -11.37090821 + 8 -11.37086391 -11.37086784 + 9 -11.37081878 -11.37082114 + 10 -11.36060312 -11.36060580 + ......................................................................................| + Total time spent building PT1: 0.863509 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017833 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.783454 seconds (105.62 k allocations: 917.009 MiB, 19.17% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44094668 -11.38212556* -11.37949370 -11.37176490 -11.37090847* -11.37086756* -11.37082139* -11.36060608* R: 8.7e-07* 2.9e-06* 8.6e-05 3.3e-06* 1.8e-05 6.0e-05 2.1e-06* 7.2e-06* 2.3e-06* 2.6e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44094671 -11.38212556* -11.37949370 -11.37176495 -11.37090847* -11.37086757* -11.37082139* -11.36060608* R: 1.6e-07* 4.1e-07* 1.6e-05 6.0e-07* 3.5e-05 3.1e-05 2.5e-06* 3.8e-06* 4.7e-07* 1.2e-06* LinDep: 3.3e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44094672 -11.38212556* -11.37949371 -11.37176495 -11.37090847* -11.37086757* -11.37082139* -11.36060608* R: 3.1e-08* 8.9e-08* 1.2e-05 4.3e-07* 1.6e-05 1.3e-05 1.4e-06* 1.4e-06* 1.2e-07* 2.0e-06* LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44094672* -11.38212556* -11.37949371* -11.37176495* -11.37090847* -11.37086757* -11.37082139* -11.36060608* R: 8.2e-09* 3.0e-08* 4.1e-06* 2.3e-07* 6.7e-06* 6.2e-06* 7.8e-07* 7.0e-07* 6.1e-08* 1.9e-06* LinDep: 4.4e-16* + Diagonalization time: 1.296667 seconds + Compute : 0.099603 seconds (49.18 k allocations: 143.867 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44094672 1.99999962 + 4 -11.38212556 2.00000002 + 5 -11.37949371 0.00001826 + 6 -11.37176495 2.00000011 + 7 -11.37090847 0.00024426 + 8 -11.37086757 2.00001349 + 9 -11.37082139 5.99976939 + 10 -11.36060608 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44081622 -11.38212287 -11.37948935 -11.37172102 -11.37090559 -11.37086391 -11.37081878 -11.36060312 + E(PT2): -11.53111600 -11.45094943 -11.44101479 -11.38212530 -11.37949469 -11.37180056 -11.37090821 -11.37086784 -11.37082114 -11.36060580 + E(BST): -11.53111607 -11.45094954 -11.44094672 -11.38212556 -11.37949371 -11.37176495 -11.37090847 -11.37086757 -11.37082139 -11.36060608 + + + + + =================================================================== + BST Iteration: 156 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.222183 seconds (242.71 k allocations: 122.577 MiB) + Compute : 0.010391 seconds (43.35 k allocations: 12.139 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44094487 1.99999987 + 4 -11.38212287 2.00000011 + 5 -11.37949061 0.00002144 + 6 -11.37176216 2.00000022 + 7 -11.37090561 0.00025063 + 8 -11.37086446 2.00001471 + 9 -11.37081879 5.99976409 + 10 -11.36060313 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.466671 seconds (662.15 k allocations: 1.317 GiB, 13.43% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13323 → 13224 + Iter: 2 13224 → 13180 + Iter: 3 13180 → 13180 + Compute Compressed FOIS: 1.559263 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.559263 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13180 + Compute : 0.635035 seconds 6.49e-01 Gb + Compute : 0.004320 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00019713 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000536 + State 6: E(PT2) corr: -0.00007918 + State 7: E(PT2) corr: -0.00000262 + State 8: E(PT2) corr: -0.00000383 + State 9: E(PT2) corr: -0.00000236 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44094487 -11.44114200 + 4 -11.38212287 -11.38212530 + 5 -11.37949061 -11.37949597 + 6 -11.37176216 -11.37184134 + 7 -11.37090561 -11.37090823 + 8 -11.37086446 -11.37086829 + 9 -11.37081879 -11.37082115 + 10 -11.36060313 -11.36060581 + ......................................................................................| + Total time spent building PT1: 1.071344 seconds + FOIS compressed from: 13180 → 13077 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017176 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.726774 seconds (105.96 k allocations: 950.691 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44107413 -11.38212556* -11.37949497 -11.37180584 -11.37090849* -11.37086807* -11.37082140* -11.36060608* R: 2.3e-07* 2.6e-07* 6.7e-05 4.3e-07* 1.7e-05 5.9e-05 1.3e-06* 6.7e-06* 4.4e-07* 2.1e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44107415 -11.38212556* -11.37949498 -11.37180588 -11.37090849* -11.37086807* -11.37082140* -11.36060608* R: 3.2e-08* 6.2e-08* 1.7e-05 3.5e-07* 3.4e-05 2.8e-05 2.5e-06* 3.2e-06* 1.6e-07* 1.6e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44107415 -11.38212556* -11.37949498 -11.37180588 -11.37090849* -11.37086807* -11.37082140* -11.36060608* R: 7.2e-09* 2.1e-08* 1.0e-05 3.8e-07* 1.3e-05 1.3e-05 1.2e-06* 1.4e-06* 8.7e-08* 2.0e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44107415* -11.38212556* -11.37949498* -11.37180589* -11.37090849* -11.37086807* -11.37082140* -11.36060608* R: 2.5e-09* 1.1e-08* 3.5e-06* 2.1e-07* 7.3e-06* 6.2e-06* 8.4e-07* 6.9e-07* 5.8e-08* 1.8e-06* LinDep: 2.4e-15* + Diagonalization time: 1.416954 seconds + Compute : 0.103116 seconds (48.99 k allocations: 143.861 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44107415 1.99999962 + 4 -11.38212556 2.00000002 + 5 -11.37949498 0.00001926 + 6 -11.37180589 2.00000009 + 7 -11.37090849 0.00023453 + 8 -11.37086807 2.00001323 + 9 -11.37082140 5.99977885 + 10 -11.36060608 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44094487 -11.38212287 -11.37949061 -11.37176216 -11.37090561 -11.37086446 -11.37081879 -11.36060313 + E(PT2): -11.53111600 -11.45094943 -11.44114200 -11.38212530 -11.37949597 -11.37184134 -11.37090823 -11.37086829 -11.37082115 -11.36060581 + E(BST): -11.53111607 -11.45094954 -11.44107415 -11.38212556 -11.37949498 -11.37180589 -11.37090849 -11.37086807 -11.37082140 -11.36060608 + + + + + =================================================================== + BST Iteration: 157 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.236235 seconds (242.73 k allocations: 122.586 MiB) + Compute : 0.010228 seconds (43.52 k allocations: 12.145 MiB) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44107231 1.99999987 + 4 -11.38212288 2.00000011 + 5 -11.37949188 0.00002244 + 6 -11.37180309 2.00000020 + 7 -11.37090563 0.00024088 + 8 -11.37086496 2.00001446 + 9 -11.37081880 5.99977355 + 10 -11.36060314 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.476424 seconds (662.65 k allocations: 1.317 GiB, 12.05% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.501059 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.501059 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.641746 seconds 6.65e-01 Gb + Compute : 0.004476 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00019560 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000537 + State 6: E(PT2) corr: -0.00007884 + State 7: E(PT2) corr: -0.00000262 + State 8: E(PT2) corr: -0.00000375 + State 9: E(PT2) corr: -0.00000236 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44107231 -11.44126791 + 4 -11.38212288 -11.38212530 + 5 -11.37949188 -11.37949726 + 6 -11.37180309 -11.37188193 + 7 -11.37090563 -11.37090825 + 8 -11.37086496 -11.37086871 + 9 -11.37081880 -11.37082116 + 10 -11.36060314 -11.36060582 + ......................................................................................| + Total time spent building PT1: 0.891651 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018089 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 1.642486 seconds (104.06 k allocations: 950.652 MiB, 63.30% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44120029 -11.38212557* -11.37949625 -11.37184658 -11.37090851* -11.37086852* -11.37082140* -11.36060609* R: 3.6e-07* 4.6e-07* 8.3e-05 5.7e-07* 1.8e-05 6.0e-05 1.4e-06* 6.5e-06* 8.4e-07* 2.1e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44120033 -11.38212557* -11.37949625 -11.37184662 -11.37090851* -11.37086852* -11.37082140* -11.36060609* R: 6.1e-08* 1.1e-07* 1.6e-05 3.2e-07* 3.5e-05 3.0e-05 2.5e-06* 3.4e-06* 2.1e-07* 1.5e-06* LinDep: 2.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44120033 -11.38212557* -11.37949626 -11.37184662 -11.37090851* -11.37086852* -11.37082140* -11.36060609* R: 1.3e-08* 3.0e-08* 1.1e-05 3.9e-07* 1.5e-05 1.2e-05 1.4e-06* 1.2e-06* 9.2e-08* 2.2e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44120033* -11.38212557* -11.37949626* -11.37184662* -11.37090851* -11.37086852* -11.37082140* -11.36060609* R: 3.8e-09* 1.2e-08* 3.2e-06* 2.0e-07* 6.4e-06* 6.1e-06* 7.8e-07* 7.1e-07* 5.8e-08* 1.8e-06* LinDep: 2.2e-16* + Diagonalization time: 1.778589 seconds + Compute : 0.142789 seconds (48.98 k allocations: 143.859 MiB, 44.95% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44120033 1.99999962 + 4 -11.38212557 2.00000002 + 5 -11.37949626 0.00001854 + 6 -11.37184662 2.00000007 + 7 -11.37090851 0.00022275 + 8 -11.37086852 2.00001297 + 9 -11.37082140 5.99979034 + 10 -11.36060609 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44107231 -11.38212288 -11.37949188 -11.37180309 -11.37090563 -11.37086496 -11.37081880 -11.36060314 + E(PT2): -11.53111600 -11.45094943 -11.44126791 -11.38212530 -11.37949726 -11.37188193 -11.37090825 -11.37086871 -11.37082116 -11.36060582 + E(BST): -11.53111607 -11.45094954 -11.44120033 -11.38212557 -11.37949626 -11.37184662 -11.37090851 -11.37086852 -11.37082140 -11.36060609 + + + + + =================================================================== + BST Iteration: 158 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.404206 seconds (237.95 k allocations: 67.260 MiB, 42.35% gc time) + Compute : 0.015099 seconds (42.46 k allocations: 9.875 MiB, 32.11% gc time) + Root Energy S2 + 1 -11.53111510 0.00000095 + 2 -11.45094816 2.00000026 + 3 -11.44119849 1.99999988 + 4 -11.38212288 2.00000011 + 5 -11.37949316 0.00002171 + 6 -11.37184384 2.00000019 + 7 -11.37090565 0.00022910 + 8 -11.37086541 2.00001420 + 9 -11.37081881 5.99978505 + 10 -11.36060315 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.255134 seconds (662.55 k allocations: 1.317 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.279267 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.279267 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.722011 seconds 6.65e-01 Gb + Compute : 0.004552 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00019415 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000539 + State 6: E(PT2) corr: -0.00007845 + State 7: E(PT2) corr: -0.00000262 + State 8: E(PT2) corr: -0.00000367 + State 9: E(PT2) corr: -0.00000236 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44119849 -11.44139265 + 4 -11.38212288 -11.38212531 + 5 -11.37949316 -11.37949855 + 6 -11.37184384 -11.37192229 + 7 -11.37090565 -11.37090827 + 8 -11.37086541 -11.37086909 + 9 -11.37081881 -11.37082117 + 10 -11.36060315 -11.36060583 + ......................................................................................| + Total time spent building PT1: 0.975723 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.024649 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.852367 seconds (105.77 k allocations: 950.680 MiB, 20.48% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44132528 -11.38212557* -11.37949754 -11.37188710 -11.37090853* -11.37086894* -11.37082141* -11.36060610* R: 2.3e-07* 3.7e-07* 6.4e-05 4.0e-07* 1.7e-05 5.9e-05 1.3e-06* 6.1e-06* 4.2e-07* 2.0e-06* LinDep: 3.6e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44132530 -11.38212557* -11.37949754 -11.37188714 -11.37090853* -11.37086894* -11.37082141* -11.36060610* R: 3.3e-08* 1.8e-07* 1.6e-05 3.3e-07* 3.3e-05 2.8e-05 2.5e-06* 3.1e-06* 1.3e-07* 1.5e-06* LinDep: 3.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44132530* -11.38212557* -11.37949755 -11.37188715 -11.37090853* -11.37086894* -11.37082141* -11.36060610* R: 7.5e-09* 5.6e-08* 9.8e-06* 3.7e-07* 1.3e-05 1.2e-05 1.3e-06* 1.3e-06* 7.9e-08* 2.0e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44132530* -11.38212557* -11.37949755* -11.37188715* -11.37090853* -11.37086894* -11.37082141* -11.36060610* R: 2.5e-09* 1.9e-08* 4.1e-06* 2.1e-07* 6.5e-06* 6.0e-06* 7.8e-07* 6.1e-07* 5.1e-08* 1.8e-06* LinDep: 7.3e-15* + Diagonalization time: 1.418625 seconds + Compute : 0.107795 seconds (49.21 k allocations: 143.868 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44132530 1.99999963 + 4 -11.38212557 2.00000002 + 5 -11.37949755 0.00001948 + 6 -11.37188715 2.00000006 + 7 -11.37090853 0.00021519 + 8 -11.37086894 2.00001270 + 9 -11.37082141 5.99979765 + 10 -11.36060610 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44119849 -11.38212288 -11.37949316 -11.37184384 -11.37090565 -11.37086541 -11.37081881 -11.36060315 + E(PT2): -11.53111600 -11.45094943 -11.44139265 -11.38212531 -11.37949855 -11.37192229 -11.37090827 -11.37086909 -11.37082117 -11.36060583 + E(BST): -11.53111607 -11.45094954 -11.44132530 -11.38212557 -11.37949755 -11.37188715 -11.37090853 -11.37086894 -11.37082141 -11.36060610 + + + + + =================================================================== + BST Iteration: 159 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.245519 seconds (239.26 k allocations: 67.324 MiB) + Compute : 0.010359 seconds (42.49 k allocations: 9.877 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094816 2.00000026 + 3 -11.44132347 1.99999988 + 4 -11.38212289 2.00000011 + 5 -11.37949445 0.00002266 + 6 -11.37188437 2.00000018 + 7 -11.37090567 0.00022153 + 8 -11.37086583 2.00001394 + 9 -11.37081882 5.99979236 + 10 -11.36060316 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.477874 seconds (660.65 k allocations: 1.275 GiB, 13.19% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.507672 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.507672 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.633175 seconds 6.65e-01 Gb + Compute : 0.004353 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00019262 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000540 + State 6: E(PT2) corr: -0.00007810 + State 7: E(PT2) corr: -0.00000262 + State 8: E(PT2) corr: -0.00000361 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44132347 -11.44151608 + 4 -11.38212289 -11.38212531 + 5 -11.37949445 -11.37949985 + 6 -11.37188437 -11.37196246 + 7 -11.37090567 -11.37090829 + 8 -11.37086583 -11.37086944 + 9 -11.37081882 -11.37082117 + 10 -11.36060316 -11.36060584 + ......................................................................................| + Total time spent building PT1: 1.106392 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017549 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.581407 seconds (98.41 k allocations: 753.316 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44144898 -11.38212558* -11.37949883 -11.37192742 -11.37090855* -11.37086933* -11.37082142* -11.36060611* R: 2.3e-07* 3.9e-07* 8.1e-05 4.0e-07* 1.7e-05 6.0e-05 1.3e-06* 6.0e-06* 4.2e-07* 2.0e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44144901 -11.38212558* -11.37949884 -11.37192747 -11.37090855* -11.37086933* -11.37082142* -11.36060611* R: 3.3e-08* 1.9e-07* 1.7e-05 3.3e-07* 3.3e-05 2.9e-05 2.6e-06* 3.0e-06* 1.3e-07* 1.6e-06* LinDep: 5.6e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44144901* -11.38212558* -11.37949884 -11.37192747 -11.37090855* -11.37086933* -11.37082142* -11.36060611* R: 7.2e-09* 5.6e-08* 9.6e-06* 3.9e-07* 1.4e-05 1.2e-05 1.4e-06* 1.2e-06* 7.6e-08* 2.3e-06* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44144901* -11.38212558* -11.37949884* -11.37192747* -11.37090855* -11.37086933* -11.37082142* -11.36060611* R: 2.4e-09* 2.1e-08* 3.3e-06* 1.8e-07* 6.2e-06* 5.4e-06* 7.5e-07* 5.7e-07* 4.9e-08* 1.7e-06* LinDep: 4.4e-16* + Diagonalization time: 1.320293 seconds + Compute : 0.080916 seconds (47.63 k allocations: 111.093 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44144901 1.99999963 + 4 -11.38212558 2.00000002 + 5 -11.37949884 0.00001883 + 6 -11.37192747 2.00000005 + 7 -11.37090855 0.00020888 + 8 -11.37086933 2.00001246 + 9 -11.37082142 5.99980367 + 10 -11.36060611 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44132347 -11.38212289 -11.37949445 -11.37188437 -11.37090567 -11.37086583 -11.37081882 -11.36060316 + E(PT2): -11.53111600 -11.45094943 -11.44151608 -11.38212531 -11.37949985 -11.37196246 -11.37090829 -11.37086944 -11.37082117 -11.36060584 + E(BST): -11.53111607 -11.45094954 -11.44144901 -11.38212558 -11.37949884 -11.37192747 -11.37090855 -11.37086933 -11.37082142 -11.36060611 + + + + + =================================================================== + BST Iteration: 160 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.234815 seconds (239.09 k allocations: 67.320 MiB) + Compute : 0.010389 seconds (42.61 k allocations: 9.882 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094816 2.00000026 + 3 -11.44144718 1.99999989 + 4 -11.38212289 2.00000011 + 5 -11.37949574 0.00002200 + 6 -11.37192469 2.00000016 + 7 -11.37090570 0.00021522 + 8 -11.37086622 2.00001370 + 9 -11.37081883 5.99979839 + 10 -11.36060317 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.405279 seconds (660.75 k allocations: 1.275 GiB, 11.68% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.430499 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.430499 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.617131 seconds 6.65e-01 Gb + Compute : 0.004269 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00019117 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000542 + State 6: E(PT2) corr: -0.00007771 + State 7: E(PT2) corr: -0.00000262 + State 8: E(PT2) corr: -0.00000355 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44144718 -11.44163835 + 4 -11.38212289 -11.38212532 + 5 -11.37949574 -11.37950116 + 6 -11.37192469 -11.37200240 + 7 -11.37090570 -11.37090831 + 8 -11.37086622 -11.37086977 + 9 -11.37081883 -11.37082118 + 10 -11.36060317 -11.36060585 + ......................................................................................| + Total time spent building PT1: 0.860820 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017088 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.811769 seconds (105.45 k allocations: 950.655 MiB, 23.61% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44157150 -11.38212558* -11.37950013 -11.37196752 -11.37090857* -11.37086969* -11.37082143* -11.36060612* R: 2.3e-07* 6.6e-07* 6.4e-05 4.1e-07* 1.7e-05 5.8e-05 1.3e-06* 5.6e-06* 4.1e-07* 2.1e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44157152 -11.38212558* -11.37950014 -11.37196756 -11.37090857* -11.37086969* -11.37082143* -11.36060612* R: 3.1e-08* 3.0e-07* 1.6e-05 3.5e-07* 3.4e-05 2.9e-05 2.6e-06* 2.9e-06* 1.2e-07* 1.7e-06* LinDep: 2.2e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44157153* -11.38212558* -11.37950014 -11.37196757 -11.37090857* -11.37086969* -11.37082143* -11.36060612* R: 6.8e-09* 8.0e-08* 9.4e-06* 3.6e-07* 1.3e-05 1.1e-05 1.3e-06* 1.0e-06* 6.3e-08* 2.0e-06* LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44157153* -11.38212558* -11.37950014* -11.37196757* -11.37090857* -11.37086969* -11.37082143* -11.36060612* R: 2.3e-09* 4.1e-08* 4.1e-06* 2.1e-07* 6.6e-06* 5.8e-06* 7.8e-07* 5.2e-07* 4.3e-08* 1.9e-06* LinDep: 6.7e-16* + Diagonalization time: 1.357983 seconds + Compute : 0.089252 seconds (47.88 k allocations: 119.650 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44157153 1.99999963 + 4 -11.38212558 2.00000002 + 5 -11.37950014 0.00001978 + 6 -11.37196757 2.00000004 + 7 -11.37090857 0.00019905 + 8 -11.37086969 2.00001220 + 9 -11.37082143 5.99981327 + 10 -11.36060612 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44144718 -11.38212289 -11.37949574 -11.37192469 -11.37090570 -11.37086622 -11.37081883 -11.36060317 + E(PT2): -11.53111600 -11.45094943 -11.44163835 -11.38212532 -11.37950116 -11.37200240 -11.37090831 -11.37086977 -11.37082118 -11.36060585 + E(BST): -11.53111607 -11.45094954 -11.44157153 -11.38212558 -11.37950014 -11.37196757 -11.37090857 -11.37086969 -11.37082143 -11.36060612 + + + + + =================================================================== + BST Iteration: 161 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.224482 seconds (243.00 k allocations: 122.579 MiB) + Compute : 0.010469 seconds (43.43 k allocations: 12.142 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094816 2.00000026 + 3 -11.44156970 1.99999989 + 4 -11.38212289 2.00000011 + 5 -11.37949704 0.00002295 + 6 -11.37196479 2.00000015 + 7 -11.37090572 0.00020538 + 8 -11.37086658 2.00001344 + 9 -11.37081884 5.99980798 + 10 -11.36060317 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.289312 seconds (662.39 k allocations: 1.317 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.323573 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.323573 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 1.242314 seconds 6.65e-01 Gb + Compute : 0.004558 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00018964 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000543 + State 6: E(PT2) corr: -0.00007736 + State 7: E(PT2) corr: -0.00000262 + State 8: E(PT2) corr: -0.00000350 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094816 -11.45094943 + 3 -11.44156970 -11.44175934 + 4 -11.38212289 -11.38212532 + 5 -11.37949704 -11.37950248 + 6 -11.37196479 -11.37204215 + 7 -11.37090572 -11.37090833 + 8 -11.37086658 -11.37087008 + 9 -11.37081884 -11.37082119 + 10 -11.36060317 -11.36060585 + ......................................................................................| + Total time spent building PT1: 1.515366 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017130 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.611996 seconds (106.80 k allocations: 950.763 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094954* -11.44169276 -11.38212559* -11.37950144 -11.37200742 -11.37090859* -11.37087002* -11.37082143* -11.36060613* R: 2.2e-07* 2.7e-07* 8.1e-05 4.0e-07* 1.7e-05 5.9e-05 1.3e-06* 5.5e-06* 4.1e-07* 2.1e-06* LinDep: 1.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094954* -11.44169279 -11.38212559* -11.37950145 -11.37200746 -11.37090859* -11.37087002* -11.37082143* -11.36060613* R: 3.0e-08* 5.8e-08* 1.7e-05 3.3e-07* 3.4e-05 2.8e-05 2.6e-06* 2.7e-06* 1.4e-07* 1.6e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111607* -11.45094954* -11.44169279* -11.38212559* -11.37950145 -11.37200747 -11.37090859* -11.37087002* -11.37082143* -11.36060613* R: 6.9e-09* 2.4e-08* 9.5e-06* 3.8e-07* 1.4e-05 1.2e-05 1.4e-06* 1.0e-06* 7.6e-08* 2.3e-06* LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094954* -11.44169279* -11.38212559* -11.37950145* -11.37200747* -11.37090859* -11.37087002* -11.37082143* -11.36060613* R: 2.4e-09* 1.3e-08* 3.4e-06* 1.8e-07* 6.4e-06* 5.3e-06* 7.8e-07* 5.1e-07* 4.9e-08* 1.8e-06* LinDep: 2.2e-15* + Diagonalization time: 1.308830 seconds + Compute : 0.107086 seconds (49.40 k allocations: 143.872 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094954 2.00000001 + 3 -11.44169279 1.99999963 + 4 -11.38212559 2.00000002 + 5 -11.37950145 0.00001906 + 6 -11.37200747 2.00000003 + 7 -11.37090859 0.00019193 + 8 -11.37087002 2.00001197 + 9 -11.37082143 5.99982012 + 10 -11.36060613 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094816 -11.44156970 -11.38212289 -11.37949704 -11.37196479 -11.37090572 -11.37086658 -11.37081884 -11.36060317 + E(PT2): -11.53111600 -11.45094943 -11.44175934 -11.38212532 -11.37950248 -11.37204215 -11.37090833 -11.37087008 -11.37082119 -11.36060585 + E(BST): -11.53111607 -11.45094954 -11.44169279 -11.38212559 -11.37950145 -11.37200747 -11.37090859 -11.37087002 -11.37082143 -11.36060613 + + + + + =================================================================== + BST Iteration: 162 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.227061 seconds (244.12 k allocations: 121.290 MiB) + Compute : 0.010517 seconds (43.43 k allocations: 12.142 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44169097 1.99999989 + 4 -11.38212290 2.00000011 + 5 -11.37949835 0.00002224 + 6 -11.37200470 2.00000014 + 7 -11.37090574 0.00019825 + 8 -11.37086691 2.00001321 + 9 -11.37081885 5.99981484 + 10 -11.36060318 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.376743 seconds (662.46 k allocations: 1.317 GiB, 10.59% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.404603 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.404603 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.609986 seconds 6.65e-01 Gb + Compute : 0.004248 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00018819 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000545 + State 6: E(PT2) corr: -0.00007696 + State 7: E(PT2) corr: -0.00000262 + State 8: E(PT2) corr: -0.00000346 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094943 + 3 -11.44169097 -11.44187916 + 4 -11.38212290 -11.38212533 + 5 -11.37949835 -11.37950380 + 6 -11.37200470 -11.37208166 + 7 -11.37090574 -11.37090835 + 8 -11.37086691 -11.37087036 + 9 -11.37081885 -11.37082120 + 10 -11.36060318 -11.36060586 + ......................................................................................| + Total time spent building PT1: 0.855097 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.016941 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 1.013964 seconds (105.40 k allocations: 950.656 MiB, 39.56% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44181285 -11.38212559* -11.37950276 -11.37204709 -11.37090861* -11.37087033* -11.37082144* -11.36060614* R: 2.2e-07* 2.4e-07* 6.1e-05 3.9e-07* 1.7e-05 5.7e-05 2.7e-06* 5.9e-06* 1.8e-06* 2.0e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44181287 -11.38212559* -11.37950276 -11.37204714 -11.37090861* -11.37087033* -11.37082144* -11.36060614* R: 3.3e-08* 5.8e-08* 1.6e-05 3.3e-07* 3.6e-05 3.0e-05 2.9e-06* 3.0e-06* 4.7e-07* 1.7e-06* LinDep: 4.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44181288* -11.38212559* -11.37950277 -11.37204714 -11.37090861* -11.37087033* -11.37082144* -11.36060614* R: 9.3e-09* 2.3e-08* 9.4e-06* 3.7e-07* 1.4e-05 1.3e-05 1.5e-06* 1.3e-06* 4.0e-07* 2.1e-06* LinDep: 1.8e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44181288* -11.38212559* -11.37950277* -11.37204714* -11.37090861* -11.37087033* -11.37082144* -11.36060614* R: 3.4e-09* 1.2e-08* 4.1e-06* 2.2e-07* 7.0e-06* 6.8e-06* 9.0e-07* 7.9e-07* 1.7e-07* 2.0e-06* LinDep: 2.4e-15* + Diagonalization time: 1.838936 seconds + Compute : 0.094992 seconds (49.37 k allocations: 143.302 MiB, 19.77% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44181288 1.99999964 + 4 -11.38212559 2.00000002 + 5 -11.37950277 0.00002007 + 6 -11.37204714 2.00000002 + 7 -11.37090861 0.00018433 + 8 -11.37087033 2.00001170 + 9 -11.37082144 5.99982749 + 10 -11.36060614 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44169097 -11.38212290 -11.37949835 -11.37200470 -11.37090574 -11.37086691 -11.37081885 -11.36060318 + E(PT2): -11.53111600 -11.45094943 -11.44187916 -11.38212533 -11.37950380 -11.37208166 -11.37090835 -11.37087036 -11.37082120 -11.36060586 + E(BST): -11.53111607 -11.45094955 -11.44181288 -11.38212559 -11.37950277 -11.37204714 -11.37090861 -11.37087033 -11.37082144 -11.36060614 + + + + + =================================================================== + BST Iteration: 163 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.285178 seconds (243.16 k allocations: 122.587 MiB, 20.16% gc time) + Compute : 0.175109 seconds (43.48 k allocations: 12.143 MiB, 94.06% gc time) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44181105 1.99999989 + 4 -11.38212290 2.00000011 + 5 -11.37949967 0.00002325 + 6 -11.37204437 2.00000014 + 7 -11.37090576 0.00019064 + 8 -11.37086722 2.00001294 + 9 -11.37081885 5.99982221 + 10 -11.36060319 2.00000010 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.268471 seconds (662.46 k allocations: 1.317 GiB, 0.36% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.292595 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.292595 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.615764 seconds 6.65e-01 Gb + Compute : 0.004802 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00018666 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000547 + State 6: E(PT2) corr: -0.00007661 + State 7: E(PT2) corr: -0.00000261 + State 8: E(PT2) corr: -0.00000342 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094943 + 3 -11.44181105 -11.44199771 + 4 -11.38212290 -11.38212533 + 5 -11.37949967 -11.37950513 + 6 -11.37204437 -11.37212098 + 7 -11.37090576 -11.37090837 + 8 -11.37086722 -11.37087063 + 9 -11.37081885 -11.37082120 + 10 -11.36060319 -11.36060587 + ......................................................................................| + Total time spent building PT1: 0.874568 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017488 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.817143 seconds (106.87 k allocations: 950.711 MiB, 18.46% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44193169 -11.38212559* -11.37950408 -11.37208656 -11.37090863* -11.37087062* -11.37082145* -11.36060614* R: 2.2e-07* 2.6e-07* 7.8e-05 4.1e-07* 1.7e-05 5.8e-05 1.6e-06* 5.2e-06* 7.4e-07* 2.2e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44193172 -11.38212559* -11.37950409 -11.37208661 -11.37090863* -11.37087062* -11.37082145* -11.36060614* R: 3.0e-08* 5.1e-08* 1.6e-05 3.2e-07* 3.5e-05 3.4e-05 2.7e-06* 3.3e-06* 2.4e-07* 1.6e-06* LinDep: 0.0e+00* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44193172* -11.38212559* -11.37950409 -11.37208661 -11.37090863* -11.37087062* -11.37082145* -11.36060614* R: 6.6e-09* 1.7e-08* 9.8e-06* 3.9e-07* 1.4e-05 1.4e-05 1.4e-06* 1.2e-06* 9.6e-08* 2.3e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44193172* -11.38212559* -11.37950409* -11.37208661* -11.37090863* -11.37087062* -11.37082145* -11.36060614* R: 2.2e-09* 7.9e-09* 3.7e-06* 2.0e-07* 6.4e-06* 5.4e-06* 7.9e-07* 5.1e-07* 6.0e-08* 1.8e-06* LinDep: 3.9e-15* + Diagonalization time: 1.361741 seconds + Compute : 0.112354 seconds (49.38 k allocations: 143.871 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44193172 1.99999964 + 4 -11.38212559 2.00000002 + 5 -11.37950409 0.00001936 + 6 -11.37208661 2.00000002 + 7 -11.37090863 0.00017534 + 8 -11.37087062 2.00001148 + 9 -11.37082145 5.99983620 + 10 -11.36060614 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44181105 -11.38212290 -11.37949967 -11.37204437 -11.37090576 -11.37086722 -11.37081885 -11.36060319 + E(PT2): -11.53111600 -11.45094943 -11.44199771 -11.38212533 -11.37950513 -11.37212098 -11.37090837 -11.37087063 -11.37082120 -11.36060587 + E(BST): -11.53111607 -11.45094955 -11.44193172 -11.38212559 -11.37950409 -11.37208661 -11.37090863 -11.37087062 -11.37082145 -11.36060614 + + + + + =================================================================== + BST Iteration: 164 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.253256 seconds (242.67 k allocations: 122.570 MiB) + Compute : 0.010702 seconds (43.56 k allocations: 12.147 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44192990 1.99999990 + 4 -11.38212291 2.00000011 + 5 -11.37950099 0.00002254 + 6 -11.37208385 2.00000013 + 7 -11.37090578 0.00018164 + 8 -11.37086750 2.00001272 + 9 -11.37081886 5.99983092 + 10 -11.36060320 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.532383 seconds (662.38 k allocations: 1.317 GiB, 17.13% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.718908 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.718908 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.695280 seconds 6.65e-01 Gb + Compute : 0.004274 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00018521 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000548 + State 6: E(PT2) corr: -0.00007621 + State 7: E(PT2) corr: -0.00000261 + State 8: E(PT2) corr: -0.00000338 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44192990 -11.44211512 + 4 -11.38212291 -11.38212533 + 5 -11.37950099 -11.37950647 + 6 -11.37208385 -11.37216006 + 7 -11.37090578 -11.37090839 + 8 -11.37086750 -11.37087088 + 9 -11.37081886 -11.37082121 + 10 -11.36060320 -11.36060588 + ......................................................................................| + Total time spent building PT1: 1.006867 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018266 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.731082 seconds (107.02 k allocations: 950.713 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44204936 -11.38212560* -11.37950541 -11.37212581 -11.37090865* -11.37087089* -11.37082146* -11.36060615* R: 2.2e-07* 2.4e-07* 6.1e-05 3.8e-07* 1.7e-05 5.5e-05 1.4e-06* 4.8e-06* 5.7e-07* 2.0e-06* LinDep: 1.1e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44204938 -11.38212560* -11.37950542 -11.37212585 -11.37090865* -11.37087089* -11.37082146* -11.36060615* R: 3.0e-08* 5.5e-08* 1.6e-05 3.3e-07* 3.5e-05 3.1e-05 2.8e-06* 2.8e-06* 2.1e-07* 1.8e-06* LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44204939* -11.38212560* -11.37950542 -11.37212585 -11.37090865* -11.37087089* -11.37082146* -11.36060615* R: 6.9e-09* 2.0e-08* 9.1e-06* 3.8e-07* 1.3e-05 1.3e-05 1.3e-06* 1.1e-06* 7.5e-08* 2.4e-06* LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44204939* -11.38212560* -11.37950542* -11.37212585* -11.37090865* -11.37087089* -11.37082146* -11.36060615* R: 2.3e-09* 1.0e-08* 3.4e-06* 1.9e-07* 6.5e-06* 4.9e-06* 7.9e-07* 4.4e-07* 5.8e-08* 1.9e-06* LinDep: 2.7e-15* + Diagonalization time: 1.334370 seconds + Compute : 0.098084 seconds (49.23 k allocations: 143.868 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44204939 1.99999964 + 4 -11.38212560 2.00000002 + 5 -11.37950542 0.00002030 + 6 -11.37212585 2.00000001 + 7 -11.37090865 0.00016866 + 8 -11.37087089 2.00001121 + 9 -11.37082146 5.99984268 + 10 -11.36060615 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44192990 -11.38212291 -11.37950099 -11.37208385 -11.37090578 -11.37086750 -11.37081886 -11.36060320 + E(PT2): -11.53111600 -11.45094944 -11.44211512 -11.38212533 -11.37950647 -11.37216006 -11.37090839 -11.37087088 -11.37082121 -11.36060588 + E(BST): -11.53111607 -11.45094955 -11.44204939 -11.38212560 -11.37950542 -11.37212585 -11.37090865 -11.37087089 -11.37082146 -11.36060615 + + + + + =================================================================== + BST Iteration: 165 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226640 seconds (242.59 k allocations: 122.568 MiB) + Compute : 0.010388 seconds (43.66 k allocations: 12.152 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44204757 1.99999990 + 4 -11.38212291 2.00000011 + 5 -11.37950232 0.00002348 + 6 -11.37212310 2.00000012 + 7 -11.37090580 0.00017495 + 8 -11.37086777 2.00001245 + 9 -11.37081887 5.99983740 + 10 -11.36060321 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.408211 seconds (662.71 k allocations: 1.317 GiB, 11.05% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.435699 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.435699 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.668296 seconds 6.65e-01 Gb + Compute : 0.004456 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000090 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00018368 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000550 + State 6: E(PT2) corr: -0.00007586 + State 7: E(PT2) corr: -0.00000261 + State 8: E(PT2) corr: -0.00000335 + State 9: E(PT2) corr: -0.00000235 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44204757 -11.44223125 + 4 -11.38212291 -11.38212534 + 5 -11.37950232 -11.37950782 + 6 -11.37212310 -11.37219896 + 7 -11.37090580 -11.37090841 + 8 -11.37086777 -11.37087112 + 9 -11.37081887 -11.37082122 + 10 -11.36060321 -11.36060589 + ......................................................................................| + Total time spent building PT1: 0.918591 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018679 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 1.704470 seconds (107.14 k allocations: 950.766 MiB, 63.19% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44216579 -11.38212560* -11.37950675 -11.37216486 -11.37090867* -11.37087115* -11.37082146* -11.36060616* R: 2.2e-07* 2.7e-07* 8.0e-05 3.8e-07* 1.7e-05 5.7e-05 1.3e-06* 4.8e-06* 5.1e-07* 2.1e-06* LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44216582 -11.38212560* -11.37950676 -11.37216490 -11.37090867* -11.37087115* -11.37082146* -11.36060616* R: 2.9e-08* 5.1e-08* 1.6e-05 3.1e-07* 3.5e-05 2.8e-05 2.8e-06* 2.5e-06* 1.9e-07* 1.7e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44216583* -11.38212560* -11.37950676 -11.37216490 -11.37090867* -11.37087115* -11.37082146* -11.36060616* R: 6.6e-09* 1.8e-08* 9.1e-06* 3.6e-07* 1.3e-05 1.2e-05 1.4e-06* 9.6e-07* 7.9e-08* 2.2e-06* LinDep: 3.3e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44216583* -11.38212560* -11.37950676* -11.37216490* -11.37090867* -11.37087115* -11.37082146* -11.36060616* R: 2.2e-09* 9.8e-09* 3.5e-06* 1.9e-07* 5.6e-06* 4.7e-06* 7.2e-07* 4.1e-07* 5.7e-08* 1.8e-06* LinDep: 2.7e-15* + Diagonalization time: 1.888310 seconds + Compute : 0.134842 seconds (49.50 k allocations: 143.880 MiB, 45.36% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44216583 1.99999965 + 4 -11.38212560 2.00000002 + 5 -11.37950676 0.00001964 + 6 -11.37216490 2.00000000 + 7 -11.37090867 0.00016111 + 8 -11.37087115 2.00001101 + 9 -11.37082146 5.99984997 + 10 -11.36060616 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44204757 -11.38212291 -11.37950232 -11.37212310 -11.37090580 -11.37086777 -11.37081887 -11.36060321 + E(PT2): -11.53111600 -11.45094944 -11.44223125 -11.38212534 -11.37950782 -11.37219896 -11.37090841 -11.37087112 -11.37082122 -11.36060589 + E(BST): -11.53111607 -11.45094955 -11.44216583 -11.38212560 -11.37950676 -11.37216490 -11.37090867 -11.37087115 -11.37082146 -11.36060616 + + + + + =================================================================== + BST Iteration: 166 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.417864 seconds (243.19 k allocations: 122.596 MiB, 45.26% gc time) + Compute : 0.010382 seconds (43.46 k allocations: 11.574 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44216401 1.99999990 + 4 -11.38212292 2.00000011 + 5 -11.37950366 0.00002282 + 6 -11.37216215 2.00000012 + 7 -11.37090582 0.00016739 + 8 -11.37086802 2.00001225 + 9 -11.37081888 5.99984470 + 10 -11.36060322 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.372642 seconds (662.83 k allocations: 1.317 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.404587 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.404587 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.669784 seconds 6.65e-01 Gb + Compute : 0.004459 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00018224 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000551 + State 6: E(PT2) corr: -0.00007547 + State 7: E(PT2) corr: -0.00000261 + State 8: E(PT2) corr: -0.00000332 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44216401 -11.44234625 + 4 -11.38212292 -11.38212534 + 5 -11.37950366 -11.37950918 + 6 -11.37216215 -11.37223761 + 7 -11.37090582 -11.37090843 + 8 -11.37086802 -11.37087134 + 9 -11.37081888 -11.37082122 + 10 -11.36060322 -11.36060590 + ......................................................................................| + Total time spent building PT1: 0.936641 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018544 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.947309 seconds (105.89 k allocations: 950.675 MiB, 19.44% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44228108 -11.38212561* -11.37950810 -11.37220368 -11.37090869* -11.37087138* -11.37082147* -11.36060617* R: 2.2e-07* 2.4e-07* 6.0e-05 3.8e-07* 1.7e-05 5.4e-05 1.3e-06* 4.4e-06* 4.5e-07* 2.0e-06* LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44228110 -11.38212561* -11.37950811 -11.37220372 -11.37090869* -11.37087139* -11.37082147* -11.36060617* R: 2.9e-08* 5.2e-08* 1.6e-05 3.2e-07* 3.4e-05 2.7e-05 2.8e-06* 2.3e-06* 1.6e-07* 1.7e-06* LinDep: 5.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44228110* -11.38212561* -11.37950811 -11.37220372 -11.37090869* -11.37087139* -11.37082147* -11.36060617* R: 6.6e-09* 1.9e-08* 9.2e-06* 3.8e-07* 1.3e-05 1.2e-05 1.3e-06* 9.3e-07* 6.9e-08* 2.3e-06* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44228110* -11.38212561* -11.37950811* -11.37220372* -11.37090869* -11.37087139* -11.37082147* -11.36060617* R: 2.2e-09* 1.0e-08* 3.4e-06* 2.0e-07* 6.4e-06* 5.0e-06* 7.8e-07* 4.1e-07* 5.2e-08* 2.0e-06* LinDep: 5.1e-15* + Diagonalization time: 2.115654 seconds + Compute : 0.125416 seconds (49.39 k allocations: 143.875 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44228110 1.99999965 + 4 -11.38212561 2.00000002 + 5 -11.37950811 0.00002057 + 6 -11.37220372 2.00000000 + 7 -11.37090869 0.00015571 + 8 -11.37087139 2.00001079 + 9 -11.37082147 5.99985514 + 10 -11.36060617 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44216401 -11.38212292 -11.37950366 -11.37216215 -11.37090582 -11.37086802 -11.37081888 -11.36060322 + E(PT2): -11.53111600 -11.45094944 -11.44234625 -11.38212534 -11.37950918 -11.37223761 -11.37090843 -11.37087134 -11.37082122 -11.36060590 + E(BST): -11.53111607 -11.45094955 -11.44228110 -11.38212561 -11.37950811 -11.37220372 -11.37090869 -11.37087139 -11.37082147 -11.36060617 + + + + + =================================================================== + BST Iteration: 167 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.239836 seconds (242.40 k allocations: 122.550 MiB) + Compute : 0.013330 seconds (43.55 k allocations: 12.147 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44227929 1.99999991 + 4 -11.38212292 2.00000011 + 5 -11.37950501 0.00002375 + 6 -11.37220097 2.00000011 + 7 -11.37090584 0.00016199 + 8 -11.37086826 2.00001203 + 9 -11.37081889 5.99984987 + 10 -11.36060323 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.836687 seconds (662.29 k allocations: 1.317 GiB, 24.33% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.872766 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.872766 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.707234 seconds 6.65e-01 Gb + Compute : 0.004400 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00018071 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000553 + State 6: E(PT2) corr: -0.00007513 + State 7: E(PT2) corr: -0.00000261 + State 8: E(PT2) corr: -0.00000329 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44227929 -11.44246000 + 4 -11.38212292 -11.38212535 + 5 -11.37950501 -11.37951054 + 6 -11.37220097 -11.37227610 + 7 -11.37090584 -11.37090845 + 8 -11.37086826 -11.37087155 + 9 -11.37081889 -11.37082123 + 10 -11.36060323 -11.36060591 + ......................................................................................| + Total time spent building PT1: 1.000422 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.019778 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.646141 seconds (105.95 k allocations: 950.677 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44239513 -11.38212561* -11.37950946 -11.37224231 -11.37090870* -11.37087161* -11.37082148* -11.36060618* R: 2.1e-07* 2.6e-07* 7.7e-05 3.9e-07* 1.7e-05 5.6e-05 1.3e-06* 4.4e-06* 4.4e-07* 2.1e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44239516 -11.38212561* -11.37950946 -11.37224235 -11.37090870* -11.37087161* -11.37082148* -11.36060618* R: 2.9e-08* 5.0e-08* 1.6e-05 3.1e-07* 3.5e-05 2.9e-05 2.8e-06* 2.4e-06* 1.6e-07* 1.7e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44239516* -11.38212561* -11.37950947 -11.37224235 -11.37090870* -11.37087161* -11.37082148* -11.36060618* R: 6.5e-09* 1.8e-08* 9.0e-06* 3.6e-07* 1.3e-05 1.3e-05 1.4e-06* 9.4e-07* 7.1e-08* 2.1e-06* LinDep: 5.6e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44239516* -11.38212561* -11.37950947* -11.37224235* -11.37090870* -11.37087161* -11.37082148* -11.36060618* R: 2.2e-09* 9.6e-09* 3.4e-06* 1.9e-07* 5.8e-06* 4.8e-06* 7.3e-07* 4.0e-07* 5.2e-08* 1.9e-06* LinDep: 1.3e-15* + Diagonalization time: 1.628370 seconds + Compute : 0.191307 seconds (49.36 k allocations: 143.874 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44239516 1.99999965 + 4 -11.38212561 2.00000002 + 5 -11.37950947 0.00001990 + 6 -11.37224235 1.99999999 + 7 -11.37090870 0.00014985 + 8 -11.37087161 2.00001059 + 9 -11.37082148 5.99986076 + 10 -11.36060618 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44227929 -11.38212292 -11.37950501 -11.37220097 -11.37090584 -11.37086826 -11.37081889 -11.36060323 + E(PT2): -11.53111600 -11.45094944 -11.44246000 -11.38212535 -11.37951054 -11.37227610 -11.37090845 -11.37087155 -11.37082123 -11.36060591 + E(BST): -11.53111607 -11.45094955 -11.44239516 -11.38212561 -11.37950947 -11.37224235 -11.37090870 -11.37087161 -11.37082148 -11.36060618 + + + + + =================================================================== + BST Iteration: 168 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.408948 seconds (242.92 k allocations: 122.581 MiB, 39.74% gc time) + Compute : 0.010065 seconds (42.52 k allocations: 9.878 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44239336 1.99999991 + 4 -11.38212292 2.00000011 + 5 -11.37950637 0.00002308 + 6 -11.37223960 2.00000011 + 7 -11.37090586 0.00015612 + 8 -11.37086849 2.00001183 + 9 -11.37081889 5.99985549 + 10 -11.36060323 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.308568 seconds (660.95 k allocations: 1.275 GiB) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.338827 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.338827 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.653632 seconds 6.65e-01 Gb + Compute : 0.004472 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00017927 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000555 + State 6: E(PT2) corr: -0.00007473 + State 7: E(PT2) corr: -0.00000261 + State 8: E(PT2) corr: -0.00000327 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44239336 -11.44257263 + 4 -11.38212292 -11.38212535 + 5 -11.37950637 -11.37951191 + 6 -11.37223960 -11.37231433 + 7 -11.37090586 -11.37090846 + 8 -11.37086849 -11.37087175 + 9 -11.37081889 -11.37082124 + 10 -11.36060323 -11.36060591 + ......................................................................................| + Total time spent building PT1: 0.928792 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018355 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 1.688849 seconds (106.41 k allocations: 950.712 MiB, 63.30% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44250805 -11.38212561* -11.37951082 -11.37228071 -11.37090872* -11.37087182* -11.37082148* -11.36060619* R: 2.1e-07* 2.4e-07* 5.8e-05 3.8e-07* 1.7e-05 5.3e-05 1.3e-06* 4.1e-06* 4.2e-07* 2.0e-06* LinDep: 1.6e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44250807 -11.38212561* -11.37951083 -11.37228075 -11.37090872* -11.37087182* -11.37082148* -11.36060619* R: 2.9e-08* 5.1e-08* 1.5e-05 3.2e-07* 3.5e-05 2.8e-05 2.8e-06* 2.2e-06* 1.4e-07* 1.7e-06* LinDep: 1.8e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44250807* -11.38212561* -11.37951083 -11.37228075 -11.37090872* -11.37087182* -11.37082148* -11.36060619* R: 6.5e-09* 1.9e-08* 8.8e-06* 3.8e-07* 1.3e-05 1.2e-05 1.3e-06* 8.7e-07* 6.6e-08* 2.3e-06* LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44250807* -11.38212561* -11.37951083* -11.37228075* -11.37090872* -11.37087182* -11.37082148* -11.36060619* R: 2.2e-09* 9.8e-09* 3.3e-06* 2.0e-07* 6.6e-06* 5.0e-06* 8.1e-07* 3.8e-07* 4.6e-08* 2.0e-06* LinDep: 4.4e-16* + Diagonalization time: 1.770324 seconds + Compute : 0.076435 seconds (47.54 k allocations: 111.088 MiB, 8.82% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44250807 1.99999966 + 4 -11.38212561 2.00000002 + 5 -11.37951083 0.00002086 + 6 -11.37228075 1.99999999 + 7 -11.37090872 0.00014268 + 8 -11.37087182 2.00001036 + 9 -11.37082148 5.99986774 + 10 -11.36060619 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44239336 -11.38212292 -11.37950637 -11.37223960 -11.37090586 -11.37086849 -11.37081889 -11.36060323 + E(PT2): -11.53111600 -11.45094944 -11.44257263 -11.38212535 -11.37951191 -11.37231433 -11.37090846 -11.37087175 -11.37082124 -11.36060591 + E(BST): -11.53111607 -11.45094955 -11.44250807 -11.38212561 -11.37951083 -11.37228075 -11.37090872 -11.37087182 -11.37082148 -11.36060619 + + + + + =================================================================== + BST Iteration: 169 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.242854 seconds (243.43 k allocations: 122.603 MiB, 5.30% gc time) + Compute : 0.010242 seconds (43.36 k allocations: 11.569 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44250627 1.99999991 + 4 -11.38212293 2.00000011 + 5 -11.37950773 0.00002404 + 6 -11.37227801 2.00000010 + 7 -11.37090588 0.00014895 + 8 -11.37086870 2.00001160 + 9 -11.37081890 5.99986247 + 10 -11.36060324 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.523874 seconds (662.57 k allocations: 1.317 GiB, 15.99% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.547953 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.547953 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.621974 seconds 6.65e-01 Gb + Compute : 0.004359 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00017775 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000556 + State 6: E(PT2) corr: -0.00007440 + State 7: E(PT2) corr: -0.00000260 + State 8: E(PT2) corr: -0.00000324 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44250627 -11.44268401 + 4 -11.38212293 -11.38212535 + 5 -11.37950773 -11.37951329 + 6 -11.37227801 -11.37235241 + 7 -11.37090588 -11.37090848 + 8 -11.37086870 -11.37087194 + 9 -11.37081890 -11.37082124 + 10 -11.36060324 -11.36060592 + ......................................................................................| + Total time spent building PT1: 0.899657 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017176 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.807148 seconds (106.26 k allocations: 950.733 MiB, 20.28% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44261975 -11.38212562* -11.37951219 -11.37231892 -11.37090874* -11.37087202* -11.37082149* -11.36060619* R: 2.1e-07* 2.7e-07* 7.7e-05 3.9e-07* 1.7e-05 5.5e-05 1.3e-06* 4.1e-06* 4.1e-07* 2.2e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44261978 -11.38212562* -11.37951220 -11.37231896 -11.37090874* -11.37087202* -11.37082149* -11.36060619* R: 2.9e-08* 5.0e-08* 1.6e-05 3.1e-07* 3.5e-05 2.8e-05 2.7e-06* 2.2e-06* 1.4e-07* 1.7e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44261978* -11.38212562* -11.37951220 -11.37231897 -11.37090874* -11.37087202* -11.37082149* -11.36060619* R: 6.5e-09* 1.8e-08* 8.6e-06* 3.5e-07* 1.4e-05 1.2e-05 1.5e-06* 8.3e-07* 6.9e-08* 2.1e-06* LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44261978* -11.38212562* -11.37951221* -11.37231897* -11.37090874* -11.37087202* -11.37082149* -11.36060619* R: 2.2e-09* 9.6e-09* 3.4e-06* 1.9e-07* 6.2e-06* 4.7e-06* 7.9e-07* 3.8e-07* 4.9e-08* 1.9e-06* LinDep: 1.6e-15* + Diagonalization time: 1.457584 seconds + Compute : 0.104921 seconds (49.95 k allocations: 143.892 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44261978 1.99999966 + 4 -11.38212562 2.00000002 + 5 -11.37951221 0.00002017 + 6 -11.37231897 1.99999999 + 7 -11.37090874 0.00013970 + 8 -11.37087202 2.00001015 + 9 -11.37082149 5.99987050 + 10 -11.36060619 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44250627 -11.38212293 -11.37950773 -11.37227801 -11.37090588 -11.37086870 -11.37081890 -11.36060324 + E(PT2): -11.53111600 -11.45094944 -11.44268401 -11.38212535 -11.37951329 -11.37235241 -11.37090848 -11.37087194 -11.37082124 -11.36060592 + E(BST): -11.53111607 -11.45094955 -11.44261978 -11.38212562 -11.37951221 -11.37231897 -11.37090874 -11.37087202 -11.37082149 -11.36060619 + + + + + =================================================================== + BST Iteration: 170 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.242599 seconds (242.95 k allocations: 122.582 MiB) + Compute : 0.010435 seconds (43.54 k allocations: 12.145 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44261798 1.99999992 + 4 -11.38212293 2.00000011 + 5 -11.37950910 0.00002335 + 6 -11.37231622 2.00000010 + 7 -11.37090590 0.00014596 + 8 -11.37086890 2.00001139 + 9 -11.37081891 5.99986523 + 10 -11.36060325 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.582165 seconds (662.48 k allocations: 1.317 GiB) + Now collect thread results : 0.000029 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.836473 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.836473 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.644683 seconds 6.65e-01 Gb + Compute : 0.004276 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00017631 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000558 + State 6: E(PT2) corr: -0.00007401 + State 7: E(PT2) corr: -0.00000260 + State 8: E(PT2) corr: -0.00000322 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44261798 -11.44279429 + 4 -11.38212293 -11.38212536 + 5 -11.37950910 -11.37951468 + 6 -11.37231622 -11.37239023 + 7 -11.37090590 -11.37090850 + 8 -11.37086890 -11.37087212 + 9 -11.37081891 -11.37082125 + 10 -11.36060325 -11.36060593 + ......................................................................................| + Total time spent building PT1: 1.153742 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.016972 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.611117 seconds (106.01 k allocations: 950.688 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44273032 -11.38212562* -11.37951357 -11.37235692 -11.37090876* -11.37087221* -11.37082149* -11.36060620* R: 2.1e-07* 2.3e-07* 5.7e-05 3.8e-07* 1.7e-05 5.1e-05 1.3e-06* 3.8e-06* 4.0e-07* 2.1e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44273034 -11.38212562* -11.37951358 -11.37235695 -11.37090876* -11.37087221* -11.37082149* -11.36060620* R: 2.9e-08* 5.0e-08* 1.5e-05 3.2e-07* 3.5e-05 2.7e-05 2.8e-06* 2.1e-06* 1.2e-07* 1.8e-06* LinDep: 4.7e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44273034* -11.38212562* -11.37951358 -11.37235696 -11.37090876* -11.37087221* -11.37082149* -11.36060620* R: 6.5e-09* 1.8e-08* 8.4e-06* 3.7e-07* 1.3e-05 1.1e-05 1.4e-06* 7.8e-07* 6.3e-08* 2.3e-06* LinDep: 6.4e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44273034* -11.38212562* -11.37951359* -11.37235696* -11.37090876* -11.37087221* -11.37082149* -11.36060620* R: 2.2e-09* 9.7e-09* 3.3e-06* 2.0e-07* 6.7e-06* 5.1e-06* 8.3e-07* 3.6e-07* 4.2e-08* 2.0e-06* LinDep: 4.2e-15* + Diagonalization time: 1.319353 seconds + Compute : 0.096207 seconds (49.90 k allocations: 143.891 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44273034 1.99999966 + 4 -11.38212562 2.00000002 + 5 -11.37951359 0.00002114 + 6 -11.37235696 1.99999998 + 7 -11.37090876 0.00013262 + 8 -11.37087221 2.00000990 + 9 -11.37082149 5.99987743 + 10 -11.36060620 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44261798 -11.38212293 -11.37950910 -11.37231622 -11.37090590 -11.37086890 -11.37081891 -11.36060325 + E(PT2): -11.53111600 -11.45094944 -11.44279429 -11.38212536 -11.37951468 -11.37239023 -11.37090850 -11.37087212 -11.37082125 -11.36060593 + E(BST): -11.53111607 -11.45094955 -11.44273034 -11.38212562 -11.37951359 -11.37235696 -11.37090876 -11.37087221 -11.37082149 -11.36060620 + + + + + =================================================================== + BST Iteration: 171 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.226334 seconds (242.72 k allocations: 122.571 MiB) + Compute : 0.010291 seconds (43.83 k allocations: 12.159 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44272854 1.99999992 + 4 -11.38212294 2.00000011 + 5 -11.37951048 0.00002432 + 6 -11.37235422 2.00000010 + 7 -11.37090591 0.00013887 + 8 -11.37086908 2.00001114 + 9 -11.37081892 5.99987216 + 10 -11.36060326 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.392392 seconds (662.55 k allocations: 1.317 GiB, 9.52% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13106 + Iter: 2 13106 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.420681 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.420681 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.613521 seconds 6.65e-01 Gb + Compute : 0.004283 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00017479 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000560 + State 6: E(PT2) corr: -0.00007369 + State 7: E(PT2) corr: -0.00000260 + State 8: E(PT2) corr: -0.00000320 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44272854 -11.44290333 + 4 -11.38212294 -11.38212536 + 5 -11.37951048 -11.37951608 + 6 -11.37235422 -11.37242790 + 7 -11.37090591 -11.37090852 + 8 -11.37086908 -11.37087229 + 9 -11.37081892 -11.37082125 + 10 -11.36060326 -11.36060594 + ......................................................................................| + Total time spent building PT1: 0.886195 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017111 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 1.514354 seconds (106.48 k allocations: 950.713 MiB, 61.03% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44283969 -11.38212563* -11.37951496 -11.37239472 -11.37090877* -11.37087239* -11.37082150* -11.36060621* R: 2.1e-07* 2.7e-07* 7.6e-05 3.9e-07* 1.7e-05 5.4e-05 1.7e-06* 4.1e-06* 8.3e-07* 2.2e-06* LinDep: 2.2e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44283972 -11.38212563* -11.37951497 -11.37239476 -11.37090877* -11.37087239* -11.37082150* -11.36060621* R: 3.0e-08* 5.2e-08* 1.5e-05 3.1e-07* 3.5e-05 2.8e-05 2.9e-06* 2.2e-06* 2.8e-07* 1.7e-06* LinDep: 4.2e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44283972* -11.38212563* -11.37951497 -11.37239476 -11.37090877* -11.37087239* -11.37082150* -11.36060621* R: 7.5e-09* 1.9e-08* 8.6e-06* 3.5e-07* 1.5e-05 1.2e-05 1.6e-06* 8.3e-07* 1.3e-07* 2.1e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44283972* -11.38212563* -11.37951497* -11.37239476* -11.37090877* -11.37087239* -11.37082150* -11.36060621* R: 2.5e-09* 9.9e-09* 3.5e-06* 2.0e-07* 6.2e-06* 5.0e-06* 8.1e-07* 4.1e-07* 9.0e-08* 2.0e-06* LinDep: 1.1e-16* + Diagonalization time: 1.849176 seconds + Compute : 0.085735 seconds (50.15 k allocations: 143.902 MiB, 15.91% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44283972 1.99999967 + 4 -11.38212563 2.00000002 + 5 -11.37951497 0.00002046 + 6 -11.37239476 1.99999998 + 7 -11.37090877 0.00012549 + 8 -11.37087239 2.00000974 + 9 -11.37082150 5.99988430 + 10 -11.36060621 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44272854 -11.38212294 -11.37951048 -11.37235422 -11.37090591 -11.37086908 -11.37081892 -11.36060326 + E(PT2): -11.53111600 -11.45094944 -11.44290333 -11.38212536 -11.37951608 -11.37242790 -11.37090852 -11.37087229 -11.37082125 -11.36060594 + E(BST): -11.53111607 -11.45094955 -11.44283972 -11.38212563 -11.37951497 -11.37239476 -11.37090877 -11.37087239 -11.37082150 -11.36060621 + + + + + =================================================================== + BST Iteration: 172 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.283817 seconds (243.74 k allocations: 122.614 MiB, 21.48% gc time) + Compute : 0.010105 seconds (43.57 k allocations: 12.148 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44283792 1.99999992 + 4 -11.38212294 2.00000011 + 5 -11.37951187 0.00002364 + 6 -11.37239203 2.00000009 + 7 -11.37090593 0.00013174 + 8 -11.37086926 2.00001099 + 9 -11.37081892 5.99987904 + 10 -11.36060327 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.368395 seconds (662.75 k allocations: 1.317 GiB, 11.92% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13084 + Iter: 2 13084 → 13084 + Compute Compressed FOIS: 1.387666 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.387666 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.614653 seconds 6.26e-01 Gb + Compute : 0.004459 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00017336 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000561 + State 6: E(PT2) corr: -0.00007330 + State 7: E(PT2) corr: -0.00000260 + State 8: E(PT2) corr: -0.00000319 + State 9: E(PT2) corr: -0.00000234 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44283792 -11.44301128 + 4 -11.38212294 -11.38212537 + 5 -11.37951187 -11.37951748 + 6 -11.37239203 -11.37246532 + 7 -11.37090593 -11.37090853 + 8 -11.37086926 -11.37087245 + 9 -11.37081892 -11.37082126 + 10 -11.36060327 -11.36060595 + ......................................................................................| + Total time spent building PT1: 0.878919 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017486 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.764323 seconds (106.07 k allocations: 950.691 MiB, 19.52% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44294794 -11.38212563* -11.37951636 -11.37243231 -11.37090879* -11.37087256* -11.37082151* -11.36060622* R: 2.1e-07* 2.3e-07* 5.6e-05 3.9e-07* 1.7e-05 5.0e-05 1.7e-06* 3.8e-06* 8.3e-07* 2.2e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44294796 -11.38212563* -11.37951636 -11.37243235 -11.37090879* -11.37087256* -11.37082151* -11.36060622* R: 3.0e-08* 5.1e-08* 1.5e-05 3.2e-07* 3.6e-05 2.7e-05 3.0e-06* 2.1e-06* 2.7e-07* 1.8e-06* LinDep: 2.9e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44294796* -11.38212563* -11.37951637 -11.37243235 -11.37090879* -11.37087256* -11.37082151* -11.36060622* R: 7.5e-09* 1.9e-08* 8.6e-06* 3.7e-07* 1.3e-05 1.2e-05 1.4e-06* 8.3e-07* 1.4e-07* 2.3e-06* LinDep: 3.4e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44294796* -11.38212563* -11.37951637* -11.37243235* -11.37090879* -11.37087256* -11.37082151* -11.36060622* R: 2.4e-09* 9.8e-09* 3.6e-06* 2.2e-07* 6.7e-06* 5.8e-06* 8.7e-07* 4.3e-07* 9.1e-08* 2.2e-06* LinDep: 4.4e-16* + Diagonalization time: 1.373597 seconds + Compute : 0.100677 seconds (49.84 k allocations: 143.889 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44294796 1.99999967 + 4 -11.38212563 2.00000002 + 5 -11.37951637 0.00002142 + 6 -11.37243235 1.99999998 + 7 -11.37090879 0.00012191 + 8 -11.37087256 2.00000959 + 9 -11.37082151 5.99988766 + 10 -11.36060622 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44283792 -11.38212294 -11.37951187 -11.37239203 -11.37090593 -11.37086926 -11.37081892 -11.36060327 + E(PT2): -11.53111600 -11.45094944 -11.44301128 -11.38212537 -11.37951748 -11.37246532 -11.37090853 -11.37087245 -11.37082126 -11.36060595 + E(BST): -11.53111607 -11.45094955 -11.44294796 -11.38212563 -11.37951637 -11.37243235 -11.37090879 -11.37087256 -11.37082151 -11.36060622 + + + + + =================================================================== + BST Iteration: 173 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.223680 seconds (237.99 k allocations: 67.258 MiB) + Compute : 0.009994 seconds (42.46 k allocations: 9.875 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44294617 1.99999993 + 4 -11.38212295 2.00000011 + 5 -11.37951326 0.00002460 + 6 -11.37242962 2.00000009 + 7 -11.37090595 0.00012815 + 8 -11.37086943 2.00001084 + 9 -11.37081893 5.99988240 + 10 -11.36060328 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.358611 seconds (660.42 k allocations: 1.275 GiB) + Now collect thread results : 0.000014 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13084 + Iter: 2 13084 → 13084 + Compute Compressed FOIS: 1.424283 seconds 1.38e+00 Gb + Total time spent building FOIS: 1.424283 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.851194 seconds 6.64e-01 Gb + Compute : 0.004283 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00017184 + State 4: E(PT2) corr: -0.00000243 + State 5: E(PT2) corr: -0.00000563 + State 6: E(PT2) corr: -0.00007298 + State 7: E(PT2) corr: -0.00000260 + State 8: E(PT2) corr: -0.00000317 + State 9: E(PT2) corr: -0.00000233 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44294617 -11.44311801 + 4 -11.38212295 -11.38212537 + 5 -11.37951326 -11.37951890 + 6 -11.37242962 -11.37250260 + 7 -11.37090595 -11.37090855 + 8 -11.37086943 -11.37087260 + 9 -11.37081893 -11.37082127 + 10 -11.36060328 -11.36060595 + ......................................................................................| + Total time spent building PT1: 1.465675 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017103 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.619186 seconds (105.86 k allocations: 950.722 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44305500 -11.38212564* -11.37951776 -11.37246972 -11.37090881* -11.37087272* -11.37082151* -11.36060623* R: 2.1e-07* 2.7e-07* 7.5e-05 4.1e-07* 1.7e-05 5.3e-05 1.3e-06* 3.7e-06* 4.0e-07* 2.4e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44305503 -11.38212564* -11.37951777 -11.37246976 -11.37090881* -11.37087272* -11.37082151* -11.36060623* R: 2.9e-08* 4.9e-08* 1.5e-05 3.1e-07* 3.6e-05 3.0e-05 2.9e-06* 2.2e-06* 1.3e-07* 1.8e-06* LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44305503* -11.38212564* -11.37951777 -11.37246976 -11.37090881* -11.37087272* -11.37082151* -11.36060623* R: 6.6e-09* 1.8e-08* 8.4e-06* 3.6e-07* 1.4e-05 1.2e-05 1.6e-06* 8.1e-07* 8.4e-08* 2.3e-06* LinDep: 4.4e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44305503* -11.38212564* -11.37951777* -11.37246976* -11.37090881* -11.37087272* -11.37082151* -11.36060623* R: 2.2e-09* 9.4e-09* 3.5e-06* 2.0e-07* 6.7e-06* 5.3e-06* 8.8e-07* 4.0e-07* 5.7e-08* 2.0e-06* LinDep: 2.9e-15* + Diagonalization time: 1.320613 seconds + Compute : 0.097889 seconds (49.26 k allocations: 143.870 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44305503 1.99999967 + 4 -11.38212564 2.00000002 + 5 -11.37951777 0.00002071 + 6 -11.37246976 1.99999998 + 7 -11.37090881 0.00011666 + 8 -11.37087272 2.00000933 + 9 -11.37082151 5.99989278 + 10 -11.36060623 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44294617 -11.38212295 -11.37951326 -11.37242962 -11.37090595 -11.37086943 -11.37081893 -11.36060328 + E(PT2): -11.53111600 -11.45094944 -11.44311801 -11.38212537 -11.37951890 -11.37250260 -11.37090855 -11.37087260 -11.37082127 -11.36060595 + E(BST): -11.53111607 -11.45094955 -11.44305503 -11.38212564 -11.37951777 -11.37246976 -11.37090881 -11.37087272 -11.37082151 -11.36060623 + + + + + =================================================================== + BST Iteration: 174 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.227119 seconds (243.73 k allocations: 122.614 MiB) + Compute : 0.010542 seconds (43.58 k allocations: 12.149 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094817 2.00000026 + 3 -11.44305324 1.99999993 + 4 -11.38212295 2.00000011 + 5 -11.37951467 0.00002389 + 6 -11.37246703 2.00000009 + 7 -11.37090597 0.00012289 + 8 -11.37086960 2.00001057 + 9 -11.37081894 5.99988752 + 10 -11.36060328 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.353692 seconds (662.79 k allocations: 1.317 GiB, 10.57% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13084 + Iter: 2 13084 → 13084 + Compute Compressed FOIS: 1.370430 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.370430 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.618218 seconds 6.65e-01 Gb + Compute : 0.004260 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00017041 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000565 + State 6: E(PT2) corr: -0.00007259 + State 7: E(PT2) corr: -0.00000260 + State 8: E(PT2) corr: -0.00000316 + State 9: E(PT2) corr: -0.00000233 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094817 -11.45094944 + 3 -11.44305324 -11.44322365 + 4 -11.38212295 -11.38212538 + 5 -11.37951467 -11.37952032 + 6 -11.37246703 -11.37253962 + 7 -11.37090597 -11.37090857 + 8 -11.37086960 -11.37087275 + 9 -11.37081894 -11.37082127 + 10 -11.36060328 -11.36060596 + ......................................................................................| + Total time spent building PT1: 0.865064 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017643 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 1.281794 seconds (106.45 k allocations: 950.722 MiB, 54.05% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44316097 -11.38212564* -11.37951918 -11.37250691 -11.37090883* -11.37087288* -11.37082152* -11.36060624* R: 2.1e-07* 2.3e-07* 5.6e-05 3.9e-07* 1.7e-05 4.9e-05 1.3e-06* 3.3e-06* 3.9e-07* 2.2e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44316098 -11.38212564* -11.37951918 -11.37250695 -11.37090883* -11.37087288* -11.37082152* -11.36060624* R: 2.9e-08* 4.9e-08* 1.5e-05 3.2e-07* 3.5e-05 2.8e-05 2.9e-06* 2.0e-06* 1.1e-07* 1.9e-06* LinDep: 2.9e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44316098* -11.38212564* -11.37951919 -11.37250695 -11.37090883* -11.37087288* -11.37082152* -11.36060624* R: 6.5e-09* 1.9e-08* 8.0e-06* 3.6e-07* 1.4e-05 1.1e-05 1.5e-06* 7.1e-07* 6.5e-08* 2.5e-06* LinDep: 5.3e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44316098* -11.38212564* -11.37951919* -11.37250695* -11.37090883* -11.37087288* -11.37082152* -11.36060624* R: 2.2e-09* 1.0e-08* 3.3e-06* 2.1e-07* 7.4e-06* 5.5e-06* 9.4e-07* 3.4e-07* 4.5e-08* 2.2e-06* LinDep: 5.1e-15* + Diagonalization time: 1.830789 seconds + Compute : 0.290056 seconds (49.33 k allocations: 143.874 MiB, 75.59% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44316098 1.99999968 + 4 -11.38212564 2.00000002 + 5 -11.37951919 0.00002169 + 6 -11.37250695 1.99999997 + 7 -11.37090883 0.00011115 + 8 -11.37087288 2.00000917 + 9 -11.37082152 5.99989808 + 10 -11.36060624 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094817 -11.44305324 -11.38212295 -11.37951467 -11.37246703 -11.37090597 -11.37086960 -11.37081894 -11.36060328 + E(PT2): -11.53111600 -11.45094944 -11.44322365 -11.38212538 -11.37952032 -11.37253962 -11.37090857 -11.37087275 -11.37082127 -11.36060596 + E(BST): -11.53111607 -11.45094955 -11.44316098 -11.38212564 -11.37951919 -11.37250695 -11.37090883 -11.37087288 -11.37082152 -11.36060624 + + + + + =================================================================== + BST Iteration: 175 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.231687 seconds (243.59 k allocations: 122.611 MiB, 1.92% gc time) + Compute : 0.010167 seconds (43.82 k allocations: 12.159 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094818 2.00000026 + 3 -11.44315920 1.99999993 + 4 -11.38212295 2.00000011 + 5 -11.37951608 0.00002487 + 6 -11.37250422 2.00000009 + 7 -11.37090599 0.00011738 + 8 -11.37086975 2.00001041 + 9 -11.37081894 5.99989282 + 10 -11.36060329 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.246551 seconds (662.64 k allocations: 1.317 GiB) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13084 + Iter: 2 13084 → 13084 + Compute Compressed FOIS: 1.263078 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.263078 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.616855 seconds 6.65e-01 Gb + Compute : 0.004327 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00016890 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000567 + State 6: E(PT2) corr: -0.00007228 + State 7: E(PT2) corr: -0.00000260 + State 8: E(PT2) corr: -0.00000314 + State 9: E(PT2) corr: -0.00000233 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094818 -11.45094944 + 3 -11.44315920 -11.44332809 + 4 -11.38212295 -11.38212538 + 5 -11.37951608 -11.37952175 + 6 -11.37250422 -11.37257650 + 7 -11.37090599 -11.37090858 + 8 -11.37086975 -11.37087289 + 9 -11.37081894 -11.37082128 + 10 -11.36060329 -11.36060597 + ......................................................................................| + Total time spent building PT1: 0.861115 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017560 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.765170 seconds (108.17 k allocations: 950.773 MiB, 21.76% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44326574 -11.38212564* -11.37952060 -11.37254393 -11.37090884* -11.37087303* -11.37082152* -11.36060624* R: 2.1e-07* 2.7e-07* 7.4e-05 4.0e-07* 1.7e-05 5.3e-05 1.4e-06* 3.5e-06* 3.8e-07* 2.4e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44326577 -11.38212564* -11.37952060 -11.37254396 -11.37090884* -11.37087303* -11.37082152* -11.36060624* R: 3.0e-08* 4.9e-08* 1.5e-05 3.1e-07* 3.5e-05 2.9e-05 2.8e-06* 2.0e-06* 1.2e-07* 1.8e-06* LinDep: 1.9e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44326577* -11.38212564* -11.37952061 -11.37254397 -11.37090884* -11.37087303* -11.37082152* -11.36060624* R: 7.0e-09* 1.8e-08* 8.0e-06* 3.4e-07* 1.5e-05 1.1e-05 1.7e-06* 6.7e-07* 6.7e-08* 2.2e-06* LinDep: 3.0e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44326577* -11.38212564* -11.37952061* -11.37254397* -11.37090884* -11.37087303* -11.37082152* -11.36060624* R: 2.3e-09* 9.8e-09* 3.4e-06* 2.0e-07* 7.2e-06* 5.1e-06* 9.6e-07* 3.4e-07* 4.3e-08* 2.0e-06* LinDep: 2.0e-15* + Diagonalization time: 1.313624 seconds + Compute : 0.096337 seconds (49.75 k allocations: 143.887 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44326577 1.99999968 + 4 -11.38212564 2.00000002 + 5 -11.37952061 0.00002106 + 6 -11.37254397 1.99999997 + 7 -11.37090884 0.00010961 + 8 -11.37087303 2.00000899 + 9 -11.37082152 5.99989943 + 10 -11.36060624 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094818 -11.44315920 -11.38212295 -11.37951608 -11.37250422 -11.37090599 -11.37086975 -11.37081894 -11.36060329 + E(PT2): -11.53111600 -11.45094944 -11.44332809 -11.38212538 -11.37952175 -11.37257650 -11.37090858 -11.37087289 -11.37082128 -11.36060597 + E(BST): -11.53111607 -11.45094955 -11.44326577 -11.38212564 -11.37952061 -11.37254397 -11.37090884 -11.37087303 -11.37082152 -11.36060624 + + + + + =================================================================== + BST Iteration: 176 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.225924 seconds (243.89 k allocations: 122.621 MiB) + Compute : 0.010167 seconds (43.53 k allocations: 12.146 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094818 2.00000026 + 3 -11.44326399 1.99999994 + 4 -11.38212296 2.00000011 + 5 -11.37951750 0.00002425 + 6 -11.37254124 2.00000008 + 7 -11.37090601 0.00011583 + 8 -11.37086990 2.00001023 + 9 -11.37081895 5.99989417 + 10 -11.36060330 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000034 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.664428 seconds (662.63 k allocations: 1.317 GiB, 23.57% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13084 + Iter: 2 13084 → 13084 + Compute Compressed FOIS: 1.686929 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.686929 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.610315 seconds 6.65e-01 Gb + Compute : 0.004282 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00016747 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000568 + State 6: E(PT2) corr: -0.00007190 + State 7: E(PT2) corr: -0.00000259 + State 8: E(PT2) corr: -0.00000313 + State 9: E(PT2) corr: -0.00000233 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094818 -11.45094944 + 3 -11.44326399 -11.44343146 + 4 -11.38212296 -11.38212538 + 5 -11.37951750 -11.37952319 + 6 -11.37254124 -11.37261314 + 7 -11.37090601 -11.37090860 + 8 -11.37086990 -11.37087303 + 9 -11.37081895 -11.37082128 + 10 -11.36060330 -11.36060598 + ......................................................................................| + Total time spent building PT1: 0.855820 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017269 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.608383 seconds (106.20 k allocations: 950.713 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44336944 -11.38212565* -11.37952203 -11.37258073 -11.37090886* -11.37087317* -11.37082153* -11.36060625* R: 2.1e-07* 2.4e-07* 5.5e-05 3.9e-07* 1.7e-05 4.8e-05 1.4e-06* 3.1e-06* 3.8e-07* 2.2e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44336945 -11.38212565* -11.37952203 -11.37258076 -11.37090886* -11.37087317* -11.37082153* -11.36060625* R: 2.9e-08* 4.8e-08* 1.4e-05 3.2e-07* 3.5e-05 2.7e-05 2.9e-06* 1.8e-06* 1.1e-07* 1.8e-06* LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44336945* -11.38212565* -11.37952204 -11.37258077 -11.37090886* -11.37087317* -11.37082153* -11.36060625* R: 6.5e-09* 1.8e-08* 7.8e-06* 3.6e-07* 1.4e-05 1.0e-05 1.6e-06* 6.4e-07* 5.7e-08* 2.4e-06* LinDep: 6.7e-16* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44336945* -11.38212565* -11.37952204* -11.37258077* -11.37090886* -11.37087317* -11.37082153* -11.36060625* R: 2.2e-09* 9.8e-09* 3.3e-06* 2.1e-07* 6.9e-06* 5.5e-06* 9.1e-07* 3.2e-07* 3.8e-08* 2.2e-06* LinDep: 8.9e-16* + Diagonalization time: 1.326221 seconds + Compute : 0.097213 seconds (49.98 k allocations: 143.896 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44336945 1.99999968 + 4 -11.38212565 2.00000002 + 5 -11.37952204 0.00002195 + 6 -11.37258077 1.99999997 + 7 -11.37090886 0.00010428 + 8 -11.37087317 2.00000878 + 9 -11.37082153 5.99990460 + 10 -11.36060625 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094818 -11.44326399 -11.38212296 -11.37951750 -11.37254124 -11.37090601 -11.37086990 -11.37081895 -11.36060330 + E(PT2): -11.53111600 -11.45094944 -11.44343146 -11.38212538 -11.37952319 -11.37261314 -11.37090860 -11.37087303 -11.37082128 -11.36060598 + E(BST): -11.53111607 -11.45094955 -11.44336945 -11.38212565 -11.37952204 -11.37258077 -11.37090886 -11.37087317 -11.37082153 -11.36060625 + + + + + =================================================================== + BST Iteration: 177 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.381842 seconds (244.49 k allocations: 122.645 MiB, 40.59% gc time) + Compute : 0.009917 seconds (43.73 k allocations: 12.154 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094818 2.00000026 + 3 -11.44336767 1.99999994 + 4 -11.38212296 2.00000011 + 5 -11.37951893 0.00002514 + 6 -11.37257804 2.00000008 + 7 -11.37090602 0.00011050 + 8 -11.37087004 2.00001002 + 9 -11.37081896 5.99989935 + 10 -11.36060331 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.213738 seconds (662.66 k allocations: 1.317 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13084 + Iter: 2 13084 → 13084 + Compute Compressed FOIS: 1.231026 seconds 1.43e+00 Gb + Total time spent building FOIS: 1.231026 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.629916 seconds 6.65e-01 Gb + Compute : 0.004275 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00016597 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000570 + State 6: E(PT2) corr: -0.00007160 + State 7: E(PT2) corr: -0.00000259 + State 8: E(PT2) corr: -0.00000312 + State 9: E(PT2) corr: -0.00000233 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094818 -11.45094944 + 3 -11.44336767 -11.44353364 + 4 -11.38212296 -11.38212539 + 5 -11.37951893 -11.37952463 + 6 -11.37257804 -11.37264964 + 7 -11.37090602 -11.37090862 + 8 -11.37087004 -11.37087315 + 9 -11.37081896 -11.37082129 + 10 -11.36060331 -11.36060599 + ......................................................................................| + Total time spent building PT1: 0.877384 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.017895 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 1.813051 seconds (108.35 k allocations: 950.831 MiB, 67.00% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094955* -11.44347196 -11.38212565* -11.37952347 -11.37261736 -11.37090888* -11.37087330* -11.37082153* -11.36060626* R: 2.1e-07* 2.7e-07* 7.3e-05 4.0e-07* 1.7e-05 5.2e-05 1.4e-06* 3.3e-06* 3.7e-07* 2.4e-06* LinDep: 2.2e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094955* -11.44347199 -11.38212565* -11.37952347 -11.37261739 -11.37090888* -11.37087330* -11.37082153* -11.36060626* R: 2.9e-08* 4.8e-08* 1.4e-05 3.1e-07* 3.5e-05 3.0e-05 2.8e-06* 2.0e-06* 1.1e-07* 1.8e-06* LinDep: 1.6e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094955* -11.44347199* -11.38212565* -11.37952348 -11.37261740 -11.37090888* -11.37087330* -11.37082153* -11.36060626* R: 6.6e-09* 1.8e-08* 7.7e-06* 3.4e-07* 1.4e-05 1.1e-05 1.6e-06* 6.5e-07* 6.3e-08* 2.2e-06* LinDep: 1.1e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094955* -11.44347199* -11.38212565* -11.37952348* -11.37261740* -11.37090888* -11.37087330* -11.37082153* -11.36060626* R: 2.2e-09* 9.5e-09* 3.2e-06* 1.9e-07* 6.9e-06* 4.9e-06* 9.5e-07* 3.3e-07* 4.0e-08* 2.0e-06* LinDep: 2.9e-15* + Diagonalization time: 1.718858 seconds + Compute : 0.129962 seconds (50.11 k allocations: 143.902 MiB, 45.54% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094955 2.00000001 + 3 -11.44347199 1.99999968 + 4 -11.38212565 2.00000002 + 5 -11.37952348 0.00002136 + 6 -11.37261740 1.99999997 + 7 -11.37090888 0.00009876 + 8 -11.37087330 2.00000862 + 9 -11.37082153 5.99990993 + 10 -11.36060626 2.00000002 + ==================================================================| + E(Reference): -11.53111510 -11.45094818 -11.44336767 -11.38212296 -11.37951893 -11.37257804 -11.37090602 -11.37087004 -11.37081896 -11.36060331 + E(PT2): -11.53111600 -11.45094944 -11.44353364 -11.38212539 -11.37952463 -11.37264964 -11.37090862 -11.37087315 -11.37082129 -11.36060599 + E(BST): -11.53111607 -11.45094955 -11.44347199 -11.38212565 -11.37952348 -11.37261740 -11.37090888 -11.37087330 -11.37082153 -11.36060626 + + + + + =================================================================== + BST Iteration: 178 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.393818 seconds (244.26 k allocations: 122.644 MiB, 43.26% gc time) + Compute : 0.010267 seconds (43.86 k allocations: 12.161 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094818 2.00000026 + 3 -11.44347021 1.99999994 + 4 -11.38212297 2.00000011 + 5 -11.37952037 0.00002455 + 6 -11.37261468 2.00000008 + 7 -11.37090604 0.00010497 + 8 -11.37087017 2.00000986 + 9 -11.37081896 5.99990468 + 10 -11.36060332 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.208910 seconds (662.57 k allocations: 1.317 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.238821 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.238821 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.629341 seconds 6.65e-01 Gb + Compute : 0.004374 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00016454 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000572 + State 6: E(PT2) corr: -0.00007123 + State 7: E(PT2) corr: -0.00000259 + State 8: E(PT2) corr: -0.00000311 + State 9: E(PT2) corr: -0.00000233 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094818 -11.45094945 + 3 -11.44347021 -11.44363475 + 4 -11.38212297 -11.38212539 + 5 -11.37952037 -11.37952609 + 6 -11.37261468 -11.37268590 + 7 -11.37090604 -11.37090863 + 8 -11.37087017 -11.37087328 + 9 -11.37081896 -11.37082129 + 10 -11.36060332 -11.36060600 + ......................................................................................| + Total time spent building PT1: 0.877353 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018099 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.759971 seconds (105.51 k allocations: 950.672 MiB, 20.20% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094956* -11.44357341 -11.38212566* -11.37952491 -11.37265378 -11.37090889* -11.37087343* -11.37082154* -11.36060627* R: 2.3e-07* 2.6e-07* 5.4e-05 4.1e-07* 1.7e-05 4.8e-05 2.4e-06* 3.8e-06* 1.4e-06* 2.2e-06* LinDep: 6.7e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094956* -11.44357343 -11.38212566* -11.37952492 -11.37265382 -11.37090889* -11.37087343* -11.37082154* -11.36060627* R: 4.2e-08* 6.6e-08* 1.4e-05 3.1e-07* 3.6e-05 2.8e-05 3.1e-06* 2.1e-06* 4.7e-07* 1.8e-06* LinDep: 3.1e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094956* -11.44357343* -11.38212566* -11.37952492 -11.37265382 -11.37090889* -11.37087343* -11.37082154* -11.36060627* R: 1.0e-08* 2.7e-08* 8.1e-06* 3.5e-07* 1.5e-05 1.2e-05 1.8e-06* 1.0e-06* 3.5e-07* 2.2e-06* LinDep: 1.6e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094956* -11.44357343* -11.38212566* -11.37952492* -11.37265382* -11.37090889* -11.37087343* -11.37082154* -11.36060627* R: 3.3e-09* 1.2e-08* 3.7e-06* 2.4e-07* 6.8e-06* 6.5e-06* 1.0e-06* 5.5e-07* 2.0e-07* 2.4e-06* LinDep: 1.1e-15* + Diagonalization time: 1.312721 seconds + Compute : 0.097502 seconds (49.77 k allocations: 143.887 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094956 2.00000001 + 3 -11.44357343 1.99999969 + 4 -11.38212566 2.00000002 + 5 -11.37952492 0.00002232 + 6 -11.37265382 1.99999997 + 7 -11.37090889 0.00009643 + 8 -11.37087343 2.00000830 + 9 -11.37082154 5.99991221 + 10 -11.36060627 2.00000001 + ==================================================================| + E(Reference): -11.53111510 -11.45094818 -11.44347021 -11.38212297 -11.37952037 -11.37261468 -11.37090604 -11.37087017 -11.37081896 -11.36060332 + E(PT2): -11.53111600 -11.45094945 -11.44363475 -11.38212539 -11.37952609 -11.37268590 -11.37090863 -11.37087328 -11.37082129 -11.36060600 + E(BST): -11.53111607 -11.45094956 -11.44357343 -11.38212566 -11.37952492 -11.37265382 -11.37090889 -11.37087343 -11.37082154 -11.36060627 + + + + + =================================================================== + BST Iteration: 179 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.220779 seconds (238.03 k allocations: 67.260 MiB) + Compute : 0.010573 seconds (42.46 k allocations: 9.875 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094818 2.00000026 + 3 -11.44357165 1.99999995 + 4 -11.38212297 2.00000011 + 5 -11.37952181 0.00002551 + 6 -11.37265110 2.00000008 + 7 -11.37090606 0.00010263 + 8 -11.37087030 2.00000954 + 9 -11.37081897 5.99990696 + 10 -11.36060333 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.448314 seconds (660.43 k allocations: 1.275 GiB, 12.49% gc time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.542368 seconds 1.39e+00 Gb + Total time spent building FOIS: 1.542368 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.631349 seconds 6.65e-01 Gb + Compute : 0.004272 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00016305 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000574 + State 6: E(PT2) corr: -0.00007092 + State 7: E(PT2) corr: -0.00000259 + State 8: E(PT2) corr: -0.00000310 + State 9: E(PT2) corr: -0.00000233 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094818 -11.45094945 + 3 -11.44357165 -11.44373470 + 4 -11.38212297 -11.38212540 + 5 -11.37952181 -11.37952755 + 6 -11.37265110 -11.37272202 + 7 -11.37090606 -11.37090865 + 8 -11.37087030 -11.37087340 + 9 -11.37081897 -11.37082130 + 10 -11.36060333 -11.36060600 + ......................................................................................| + Total time spent building PT1: 1.050472 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018259 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 0.605259 seconds (104.91 k allocations: 950.636 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094956* -11.44367371 -11.38212566* -11.37952637 -11.37269003 -11.37090891* -11.37087355* -11.37082154* -11.36060628* R: 2.1e-07* 2.7e-07* 7.0e-05 4.3e-07* 1.7e-05 5.1e-05 1.5e-06* 3.2e-06* 4.5e-07* 2.6e-06* LinDep: 5.6e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094956* -11.44367373 -11.38212566* -11.37952637 -11.37269007 -11.37090891* -11.37087355* -11.37082154* -11.36060628* R: 2.9e-08* 4.8e-08* 1.4e-05 3.2e-07* 3.5e-05 3.3e-05 2.9e-06* 2.2e-06* 1.5e-07* 1.9e-06* LinDep: 6.7e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094956* -11.44367374* -11.38212566* -11.37952638 -11.37269007 -11.37090891* -11.37087355* -11.37082154* -11.36060628* R: 6.6e-09* 1.8e-08* 8.4e-06* 3.6e-07* 1.4e-05 1.3e-05 1.6e-06* 8.2e-07* 1.0e-07* 2.2e-06* LinDep: 2.7e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094956* -11.44367374* -11.38212566* -11.37952638* -11.37269007* -11.37090891* -11.37087355* -11.37082154* -11.36060628* R: 2.2e-09* 9.4e-09* 3.5e-06* 2.2e-07* 7.0e-06* 5.7e-06* 9.5e-07* 3.8e-07* 7.7e-08* 2.1e-06* LinDep: 3.6e-15* + Diagonalization time: 1.458493 seconds + Compute : 0.105409 seconds (49.28 k allocations: 143.872 MiB) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094956 2.00000001 + 3 -11.44367374 1.99999969 + 4 -11.38212566 2.00000002 + 5 -11.37952638 0.00002156 + 6 -11.37269007 1.99999996 + 7 -11.37090891 0.00009172 + 8 -11.37087355 2.00000823 + 9 -11.37082154 5.99991663 + 10 -11.36060628 2.00000001 + ==================================================================| + E(Reference): -11.53111510 -11.45094818 -11.44357165 -11.38212297 -11.37952181 -11.37265110 -11.37090606 -11.37087030 -11.37081897 -11.36060333 + E(PT2): -11.53111600 -11.45094945 -11.44373470 -11.38212540 -11.37952755 -11.37272202 -11.37090865 -11.37087340 -11.37082130 -11.36060600 + E(BST): -11.53111607 -11.45094956 -11.44367374 -11.38212566 -11.37952638 -11.37269007 -11.37090891 -11.37087355 -11.37082154 -11.36060628 + + + + + =================================================================== + BST Iteration: 180 epsilon: 0.00100000 + =================================================================== + Ref state compressed from: 5884 → 1075 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.232701 seconds (243.17 k allocations: 122.584 MiB) + Compute : 0.010201 seconds (43.79 k allocations: 12.157 MiB) + Root Energy S2 + 1 -11.53111510 0.00000094 + 2 -11.45094818 2.00000026 + 3 -11.44367196 1.99999995 + 4 -11.38212298 2.00000011 + 5 -11.37952327 0.00002475 + 6 -11.37268735 2.00000008 + 7 -11.37090608 0.00009792 + 8 -11.37087042 2.00000948 + 9 -11.37081898 5.99991138 + 10 -11.36060333 2.00000009 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000032 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 1.407758 seconds (662.79 k allocations: 1.317 GiB, 11.02% gc time) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 13227 → 13128 + Iter: 2 13128 → 13084 + Iter: 3 13084 → 13084 + Compute Compressed FOIS: 1.432933 seconds 1.44e+00 Gb + Total time spent building FOIS: 1.432933 seconds + + Compute PT1 wavefunction. Reference space dim: 1075 + + |...................................BST-PT2............................................ + Length of input FOIS: 13084 + Compute : 0.641476 seconds 6.65e-01 Gb + Compute : 0.004877 seconds 1.43e-02 Gb + State 1: E(PT2) corr: -0.00000089 + State 2: E(PT2) corr: -0.00000127 + State 3: E(PT2) corr: -0.00016162 + State 4: E(PT2) corr: -0.00000242 + State 5: E(PT2) corr: -0.00000575 + State 6: E(PT2) corr: -0.00007056 + State 7: E(PT2) corr: -0.00000259 + State 8: E(PT2) corr: -0.00000309 + State 9: E(PT2) corr: -0.00000233 + State 10: E(PT2) corr: -0.00000268 + Root E(0) E(2) + 1 -11.53111510 -11.53111600 + 2 -11.45094818 -11.45094945 + 3 -11.44367196 -11.44383359 + 4 -11.38212298 -11.38212540 + 5 -11.37952327 -11.37952902 + 6 -11.37268735 -11.37275792 + 7 -11.37090608 -11.37090867 + 8 -11.37087042 -11.37087351 + 9 -11.37081898 -11.37082130 + 10 -11.36060333 -11.36060601 + ......................................................................................| + Total time spent building PT1: 0.901232 seconds + FOIS compressed from: 13084 → 12981 (thresh_foi = 1.0e-05) + + Variational space increased from: 1075 → 5884 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.018320 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5884 + Cache Hamiltonian: 1.684540 seconds (106.15 k allocations: 950.707 MiB, 63.39% gc time) + Iter: 1 SS: 10 E: -11.53111607* -11.45094956* -11.44377294 -11.38212566* -11.37952783 -11.37272609 -11.37090893* -11.37087367* -11.37082155* -11.36060628* R: 2.1e-07* 2.3e-07* 5.4e-05 3.9e-07* 1.7e-05 4.7e-05 1.4e-06* 2.8e-06* 3.8e-07* 2.2e-06* LinDep: 1.1e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45094956* -11.44377295 -11.38212566* -11.37952784 -11.37272612 -11.37090893* -11.37087367* -11.37082155* -11.36060628* R: 2.8e-08* 4.8e-08* 1.4e-05 3.2e-07* 3.6e-05 2.9e-05 3.0e-06* 1.9e-06* 1.2e-07* 1.9e-06* LinDep: 4.4e-16* + Iter: 3 SS: 30 E: -11.53111607* -11.45094956* -11.44377296* -11.38212566* -11.37952784 -11.37272612 -11.37090893* -11.37087367* -11.37082155* -11.36060628* R: 6.4e-09* 1.9e-08* 7.6e-06* 3.8e-07* 1.4e-05 1.1e-05 1.6e-06* 6.7e-07* 7.3e-08* 2.8e-06* LinDep: 2.2e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094956* -11.44377296* -11.38212566* -11.37952784* -11.37272612* -11.37090893* -11.37087367* -11.37082155* -11.36060628* R: 2.1e-09* 9.9e-09* 3.1e-06* 2.1e-07* 7.5e-06* 5.6e-06* 1.0e-06* 3.1e-07* 5.0e-08* 2.3e-06* LinDep: 2.9e-15* + Diagonalization time: 1.775429 seconds + Compute : 0.079317 seconds (47.58 k allocations: 111.090 MiB, 12.19% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094956 2.00000001 + 3 -11.44377296 1.99999969 + 4 -11.38212566 2.00000002 + 5 -11.37952784 0.00002261 + 6 -11.37272612 1.99999996 + 7 -11.37090893 0.00008964 + 8 -11.37087367 2.00000809 + 9 -11.37082155 5.99991852 + 10 -11.36060628 2.00000001 + ==================================================================| + E(Reference): -11.53111510 -11.45094818 -11.44367196 -11.38212298 -11.37952327 -11.37268735 -11.37090608 -11.37087042 -11.37081898 -11.36060333 + E(PT2): -11.53111600 -11.45094945 -11.44383359 -11.38212540 -11.37952902 -11.37275792 -11.37090867 -11.37087351 -11.37082130 -11.36060601 + E(BST): -11.53111607 -11.45094956 -11.44377296 -11.38212566 -11.37952784 -11.37272612 -11.37090893 -11.37087367 -11.37082155 -11.36060628 + +*Converged E(Ref): -11.53111510 -11.45094818 -11.44367196 -11.38212298 -11.37952327 -11.37268735 -11.37090608 -11.37087042 -11.37081898 -11.36060333 +*Converged E(BST): -11.53111607 -11.45094956 -11.44377296 -11.38212566 -11.37952784 -11.37272612 -11.37090893 -11.37087367 -11.37082155 -11.36060628 + + Energies per BST iteration: + Projected Energies: + Iter: 1 -11.53109952 -11.45092608 -11.38208096 -11.37925437 -11.36051932 -11.35140010 -11.34736993 -11.32403756 -11.31811451 -11.31236977 Dim: 133 + Iter: 2 -11.53111472 -11.45094784 -11.38212783 -11.37935763 -11.37811688 -11.36902019 -11.36865337 -11.36864644 -11.36060277 -11.35163579 Dim: 869 + Iter: 3 -11.53111481 -11.45094797 -11.38921821 -11.38211894 -11.37935829 -11.37087084 -11.37082578 -11.37078929 -11.36060308 -11.35164008 Dim: 1127 + Iter: 4 -11.53111488 -11.45094803 -11.39339693 -11.38212035 -11.37935922 -11.37088005 -11.37083135 -11.37079727 -11.36060319 -11.35164445 Dim: 1132 + Iter: 5 -11.53111489 -11.45094804 -11.39403627 -11.38212046 -11.37935985 -11.37088227 -11.37083344 -11.37079931 -11.36060323 -11.35164537 Dim: 1132 + Iter: 6 -11.53111489 -11.45094805 -11.39464829 -11.38212060 -11.37936046 -11.37088317 -11.37083478 -11.37080027 -11.36060325 -11.35164643 Dim: 1132 + Iter: 7 -11.53111489 -11.45094805 -11.39500493 -11.38212065 -11.37936107 -11.37088370 -11.37083585 -11.37080091 -11.36060327 -11.35164727 Dim: 1132 + Iter: 8 -11.53111489 -11.45094806 -11.39533368 -11.38212071 -11.37936168 -11.37088412 -11.37083679 -11.37080145 -11.36060328 -11.35164812 Dim: 1132 + Iter: 9 -11.53111490 -11.45094806 -11.39566473 -11.38212076 -11.37936229 -11.37088454 -11.37083768 -11.37080196 -11.36060331 -11.35164925 Dim: 1154 + Iter: 10 -11.53111490 -11.45094806 -11.39599650 -11.38212081 -11.37936289 -11.37088491 -11.37083855 -11.37080243 -11.36060332 -11.35165034 Dim: 1154 + Iter: 11 -11.53111490 -11.45094807 -11.39632313 -11.38212085 -11.37936350 -11.37088528 -11.37083939 -11.37080288 -11.36060333 -11.35165159 Dim: 1154 + Iter: 12 -11.53111490 -11.45094807 -11.39664910 -11.38212090 -11.37936412 -11.37088565 -11.37084020 -11.37080332 -11.36060335 -11.35165305 Dim: 1154 + Iter: 13 -11.53111490 -11.45094808 -11.39697475 -11.38212094 -11.37936473 -11.37088601 -11.37084101 -11.37080374 -11.36060336 -11.35165484 Dim: 1154 + Iter: 14 -11.53111490 -11.45094808 -11.39729988 -11.38212098 -11.37936534 -11.37088636 -11.37084179 -11.37080415 -11.36060337 -11.35165719 Dim: 1154 + Iter: 15 -11.53111491 -11.45094808 -11.39765482 -11.38212103 -11.37936596 -11.37088670 -11.37084255 -11.37080454 -11.36060339 -11.35166180 Dim: 1154 + Iter: 16 -11.53111491 -11.45094809 -11.39813053 -11.38212109 -11.37936658 -11.37088707 -11.37084334 -11.37080494 -11.36060342 -11.35166466 Dim: 1154 + Iter: 17 -11.53111491 -11.45094809 -11.39848937 -11.38212112 -11.37936720 -11.37088741 -11.37084407 -11.37080531 -11.36060343 -11.35166715 Dim: 1154 + Iter: 18 -11.53111491 -11.45094809 -11.39884261 -11.38212116 -11.37936783 -11.37088774 -11.37084477 -11.37080567 -11.36060344 -11.35167052 Dim: 1154 + Iter: 19 -11.53111491 -11.45094810 -11.39918407 -11.38212119 -11.37936845 -11.37088807 -11.37084547 -11.37080601 -11.36060346 -11.35167476 Dim: 1154 + Iter: 20 -11.53111491 -11.45094810 -11.39952434 -11.38212122 -11.37936908 -11.37088840 -11.37084616 -11.37080635 -11.36060347 -11.35168014 Dim: 1154 + Iter: 21 -11.53111492 -11.45094810 -11.39985631 -11.38212125 -11.37936971 -11.37088871 -11.37084682 -11.37080668 -11.36060348 -11.35168719 Dim: 1154 + Iter: 22 -11.53111492 -11.45094811 -11.40018258 -11.38212128 -11.37937034 -11.37088904 -11.37084751 -11.37080701 -11.36060349 -11.35169661 Dim: 1154 + Iter: 23 -11.53111493 -11.45094811 -11.40050767 -11.38212130 -11.37937097 -11.37088937 -11.37084820 -11.37080733 -11.36060350 -11.35170994 Dim: 1154 + Iter: 24 -11.53111493 -11.45094811 -11.40083162 -11.38212133 -11.37937160 -11.37088968 -11.37084883 -11.37080762 -11.36060351 -11.35172993 Dim: 1154 + Iter: 25 -11.53111495 -11.45094811 -11.40115601 -11.38212134 -11.37937223 -11.37088997 -11.37084944 -11.37080790 -11.36060352 -11.35176240 Dim: 1154 + Iter: 26 -11.53111504 -11.45094817 -11.40148508 -11.38212140 -11.37937292 -11.37089034 -11.37085012 -11.37080820 -11.36060361 -11.35182083 Dim: 1188 + Iter: 27 -11.53111505 -11.45094809 -11.40412972 -11.38212157 -11.37937350 -11.37089069 -11.37085072 -11.37080862 -11.36060400 -11.35272602 Dim: 1198 + Iter: 28 -11.53111507 -11.45094810 -11.40473768 -11.38212166 -11.37937415 -11.37089121 -11.37085170 -11.37080907 -11.36060404 -11.35300804 Dim: 1198 + Iter: 29 -11.53111502 -11.45094806 -11.40509993 -11.38212158 -11.37937467 -11.37089149 -11.37085228 -11.37080931 -11.36060396 -11.35324225 Dim: 1172 + Iter: 30 -11.53111503 -11.45094808 -11.40560631 -11.38212162 -11.37937535 -11.37089178 -11.37085284 -11.37080959 -11.36060404 -11.35352435 Dim: 1172 + Iter: 31 -11.53111503 -11.45094808 -11.40602247 -11.38212165 -11.37937602 -11.37089206 -11.37085338 -11.37080983 -11.36060409 -11.35379267 Dim: 1172 + Iter: 32 -11.53111503 -11.45094809 -11.40638189 -11.38212167 -11.37937669 -11.37089233 -11.37085389 -11.37081007 -11.36060414 -11.35399845 Dim: 1172 + Iter: 33 -11.53111504 -11.45094810 -11.40686968 -11.38212169 -11.37937735 -11.37089261 -11.37085441 -11.37081031 -11.36060420 -11.35428515 Dim: 1172 + Iter: 34 -11.53111504 -11.45094811 -11.40721571 -11.38212173 -11.37937802 -11.37089288 -11.37085492 -11.37081054 -11.36060427 -11.35447630 Dim: 1172 + Iter: 35 -11.53111505 -11.45094807 -11.40766904 -11.38212167 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-11.37052805 -11.36060588 Dim: 6014 + Iter: 138 -11.53111607 -11.45094954 -11.43848926 -11.38212547 -11.37947312 -11.37090919 -11.37090804 -11.37082122 -11.37057006 -11.36060589 Dim: 6014 + Iter: 139 -11.53111607 -11.45094954 -11.43863686 -11.38212547 -11.37947427 -11.37091431 -11.37090809 -11.37082123 -11.37061232 -11.36060590 Dim: 6014 + Iter: 140 -11.53111607 -11.45094954 -11.43878464 -11.38212548 -11.37947543 -11.37092211 -11.37090812 -11.37082124 -11.37065778 -11.36060592 Dim: 6014 + Iter: 141 -11.53111607 -11.45094954 -11.43894528 -11.38212549 -11.37947660 -11.37094575 -11.37090815 -11.37082126 -11.37073207 -11.36060593 Dim: 6014 + Iter: 142 -11.53111607 -11.45094954 -11.43917811 -11.38212551 -11.37947778 -11.37110951 -11.37090817 -11.37083723 -11.37082127 -11.36060596 Dim: 6014 + Iter: 143 -11.53111607 -11.45094954 -11.43932095 -11.38212551 -11.37947902 -11.37126194 -11.37090820 -11.37085308 -11.37082128 -11.36060597 Dim: 6014 + Iter: 144 -11.53111607 -11.45094954 -11.43946429 -11.38212552 -11.37948021 -11.37130695 -11.37090822 -11.37085577 -11.37082129 -11.36060598 Dim: 6014 + Iter: 145 -11.53111607 -11.45094954 -11.43960497 -11.38212552 -11.37948140 -11.37134847 -11.37090825 -11.37085776 -11.37082130 -11.36060599 Dim: 6014 + Iter: 146 -11.53111607 -11.45094954 -11.43974453 -11.38212553 -11.37948260 -11.37139016 -11.37090827 -11.37085944 -11.37082131 -11.36060600 Dim: 6014 + Iter: 147 -11.53111607 -11.45094954 -11.43988292 -11.38212553 -11.37948380 -11.37143200 -11.37090829 -11.37086087 -11.37082132 -11.36060601 Dim: 6014 + Iter: 148 -11.53111607 -11.45094954 -11.44002018 -11.38212553 -11.37948502 -11.37147391 -11.37090832 -11.37086212 -11.37082133 -11.36060602 Dim: 6014 + Iter: 149 -11.53111607 -11.45094954 -11.44015620 -11.38212554 -11.37948624 -11.37151580 -11.37090834 -11.37086320 -11.37082134 -11.36060603 Dim: 6014 + Iter: 150 -11.53111607 -11.45094954 -11.44029106 -11.38212554 -11.37948747 -11.37155765 -11.37090836 -11.37086415 -11.37082135 -11.36060603 Dim: 6014 + Iter: 151 -11.53111607 -11.45094954 -11.44042464 -11.38212555 -11.37948870 -11.37159941 -11.37090839 -11.37086499 -11.37082136 -11.36060604 Dim: 6014 + Iter: 152 -11.53111607 -11.45094954 -11.44055703 -11.38212555 -11.37948994 -11.37164103 -11.37090841 -11.37086574 -11.37082136 -11.36060605 Dim: 5946 + Iter: 153 -11.53111607 -11.45094954 -11.44068816 -11.38212556 -11.37949119 -11.37168251 -11.37090843 -11.37086641 -11.37082137 -11.36060606 Dim: 5946 + Iter: 154 -11.53111607 -11.45094954 -11.44081807 -11.38212556 -11.37949245 -11.37172382 -11.37090845 -11.37086702 -11.37082138 -11.36060607 Dim: 5946 + Iter: 155 -11.53111607 -11.45094954 -11.44094672 -11.38212556 -11.37949371 -11.37176495 -11.37090847 -11.37086757 -11.37082139 -11.36060608 Dim: 5884 + Iter: 156 -11.53111607 -11.45094954 -11.44107415 -11.38212556 -11.37949498 -11.37180589 -11.37090849 -11.37086807 -11.37082140 -11.36060608 Dim: 5884 + Iter: 157 -11.53111607 -11.45094954 -11.44120033 -11.38212557 -11.37949626 -11.37184662 -11.37090851 -11.37086852 -11.37082140 -11.36060609 Dim: 5884 + Iter: 158 -11.53111607 -11.45094954 -11.44132530 -11.38212557 -11.37949755 -11.37188715 -11.37090853 -11.37086894 -11.37082141 -11.36060610 Dim: 5884 + Iter: 159 -11.53111607 -11.45094954 -11.44144901 -11.38212558 -11.37949884 -11.37192747 -11.37090855 -11.37086933 -11.37082142 -11.36060611 Dim: 5884 + Iter: 160 -11.53111607 -11.45094954 -11.44157153 -11.38212558 -11.37950014 -11.37196757 -11.37090857 -11.37086969 -11.37082143 -11.36060612 Dim: 5884 + Iter: 161 -11.53111607 -11.45094954 -11.44169279 -11.38212559 -11.37950145 -11.37200747 -11.37090859 -11.37087002 -11.37082143 -11.36060613 Dim: 5884 + Iter: 162 -11.53111607 -11.45094955 -11.44181288 -11.38212559 -11.37950277 -11.37204714 -11.37090861 -11.37087033 -11.37082144 -11.36060614 Dim: 5884 + Iter: 163 -11.53111607 -11.45094955 -11.44193172 -11.38212559 -11.37950409 -11.37208661 -11.37090863 -11.37087062 -11.37082145 -11.36060614 Dim: 5884 + Iter: 164 -11.53111607 -11.45094955 -11.44204939 -11.38212560 -11.37950542 -11.37212585 -11.37090865 -11.37087089 -11.37082146 -11.36060615 Dim: 5884 + Iter: 165 -11.53111607 -11.45094955 -11.44216583 -11.38212560 -11.37950676 -11.37216490 -11.37090867 -11.37087115 -11.37082146 -11.36060616 Dim: 5884 + Iter: 166 -11.53111607 -11.45094955 -11.44228110 -11.38212561 -11.37950811 -11.37220372 -11.37090869 -11.37087139 -11.37082147 -11.36060617 Dim: 5884 + Iter: 167 -11.53111607 -11.45094955 -11.44239516 -11.38212561 -11.37950947 -11.37224235 -11.37090870 -11.37087161 -11.37082148 -11.36060618 Dim: 5884 + Iter: 168 -11.53111607 -11.45094955 -11.44250807 -11.38212561 -11.37951083 -11.37228075 -11.37090872 -11.37087182 -11.37082148 -11.36060619 Dim: 5884 + Iter: 169 -11.53111607 -11.45094955 -11.44261978 -11.38212562 -11.37951221 -11.37231897 -11.37090874 -11.37087202 -11.37082149 -11.36060619 Dim: 5884 + Iter: 170 -11.53111607 -11.45094955 -11.44273034 -11.38212562 -11.37951359 -11.37235696 -11.37090876 -11.37087221 -11.37082149 -11.36060620 Dim: 5884 + Iter: 171 -11.53111607 -11.45094955 -11.44283972 -11.38212563 -11.37951497 -11.37239476 -11.37090877 -11.37087239 -11.37082150 -11.36060621 Dim: 5884 + Iter: 172 -11.53111607 -11.45094955 -11.44294796 -11.38212563 -11.37951637 -11.37243235 -11.37090879 -11.37087256 -11.37082151 -11.36060622 Dim: 5884 + Iter: 173 -11.53111607 -11.45094955 -11.44305503 -11.38212564 -11.37951777 -11.37246976 -11.37090881 -11.37087272 -11.37082151 -11.36060623 Dim: 5884 + Iter: 174 -11.53111607 -11.45094955 -11.44316098 -11.38212564 -11.37951919 -11.37250695 -11.37090883 -11.37087288 -11.37082152 -11.36060624 Dim: 5884 + Iter: 175 -11.53111607 -11.45094955 -11.44326577 -11.38212564 -11.37952061 -11.37254397 -11.37090884 -11.37087303 -11.37082152 -11.36060624 Dim: 5884 + Iter: 176 -11.53111607 -11.45094955 -11.44336945 -11.38212565 -11.37952204 -11.37258077 -11.37090886 -11.37087317 -11.37082153 -11.36060625 Dim: 5884 + Iter: 177 -11.53111607 -11.45094955 -11.44347199 -11.38212565 -11.37952348 -11.37261740 -11.37090888 -11.37087330 -11.37082153 -11.36060626 Dim: 5884 + Iter: 178 -11.53111607 -11.45094956 -11.44357343 -11.38212566 -11.37952492 -11.37265382 -11.37090889 -11.37087343 -11.37082154 -11.36060627 Dim: 5884 + Iter: 179 -11.53111607 -11.45094956 -11.44367374 -11.38212566 -11.37952638 -11.37269007 -11.37090891 -11.37087355 -11.37082154 -11.36060628 Dim: 5884 + Iter: 180 -11.53111607 -11.45094956 -11.44377296 -11.38212566 -11.37952784 -11.37272612 -11.37090893 -11.37087367 -11.37082155 -11.36060628 Dim: 5884 + ───────────────────────────────────────────────────────────────────────── + Time Allocations + ─────────────────────── ──────────────────────── + Tot / % measured: 1342s / 95.7% 823GiB / 96.8% + + Section ncalls time %tot avg alloc %tot avg + ───────────────────────────────────────────────────────────────────────── + CI big 180 816s 63.5% 4.53s 408GiB 51.3% 2.27GiB + FOIS 180 270s 21.0% 1.50s 242GiB 30.4% 1.34GiB + PT1 180 191s 14.9% 1.06s 140GiB 17.6% 796MiB + compress 360 3.30s 0.3% 9.17ms 2.44GiB 0.3% 6.94MiB + S2 180 2.34s 0.2% 13.0ms 2.13GiB 0.3% 12.1MiB + add 180 1.74s 0.1% 9.66ms 1.48GiB 0.2% 8.43MiB + project 180 417ms 0.0% 2.32ms 421MiB 0.1% 2.34MiB + s2 extension 180 180μs 0.0% 1.00μs 0.00B 0.0% 0.00B + ───────────────────────────────────────────────────────────────────────── + ==================================================================| + max_iter : 200 + nbody : 4 + H0 : Hcmf + thresh_var : 0.0005 + thresh_foi : 1.0e-6 + thresh_pt : 0.0001 + thresh_spin : nothing + ci_conv : 1.0e-5 + ci_max_iter : 50 + ci_max_ss_vecs : 12 + ci_lindep_thresh : 1.0e-10 + resolve_ss : false + do_pt : true + tol_tucker : 0.0001 + + + + =================================================================== + BST Iteration: 1 epsilon: 0.00050000 + =================================================================== + Ref state compressed from: 5884 → 2233 (thresh_var = 5.0e-04) + Compute zeroth-order energy: 0.591056 seconds (257.20 k allocations: 215.252 MiB, 37.86% gc time) + Compute : 0.026180 seconds (46.91 k allocations: 29.615 MiB, 17.23% gc time) + Root Energy S2 + 1 -11.53111572 0.00000030 + 2 -11.45094925 2.00000006 + 3 -11.44377245 1.99999979 + 4 -11.38212506 2.00000005 + 5 -11.37952714 0.00002364 + 6 -11.37272533 2.00000001 + 7 -11.37090808 0.00009141 + 8 -11.37087285 2.00000844 + 9 -11.37082089 5.99991674 + 10 -11.36060564 2.00000006 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.278148 seconds (818.99 k allocations: 1.996 GiB, 2.14% compilation time) + Now collect thread results : 0.000010 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 20657 → 20565 + Iter: 2 20565 → 20565 + Compute Compressed FOIS: 2.302408 seconds 2.17e+00 Gb + Total time spent building FOIS: 2.302408 seconds + + Compute PT1 wavefunction. Reference space dim: 2233 + + |...................................BST-PT2............................................ + Length of input FOIS: 20565 + Compute : 1.570982 seconds 1.37e+00 Gb + Compute : 0.005210 seconds 1.68e-02 Gb + State 1: E(PT2) corr: -0.00000035 + State 2: E(PT2) corr: -0.00000031 + State 3: E(PT2) corr: -0.00017241 + State 4: E(PT2) corr: -0.00000061 + State 5: E(PT2) corr: -0.00000398 + State 6: E(PT2) corr: -0.00017179 + State 7: E(PT2) corr: -0.00000123 + State 8: E(PT2) corr: -0.00000207 + State 9: E(PT2) corr: -0.00000086 + State 10: E(PT2) corr: -0.00000065 + Root E(0) E(2) + 1 -11.53111572 -11.53111607 + 2 -11.45094925 -11.45094955 + 3 -11.44377245 -11.44394486 + 4 -11.38212506 -11.38212567 + 5 -11.37952714 -11.37953112 + 6 -11.37272533 -11.37289712 + 7 -11.37090808 -11.37090932 + 8 -11.37087285 -11.37087492 + 9 -11.37082089 -11.37082175 + 10 -11.36060564 -11.36060629 + ......................................................................................| + Total time spent building PT1: 1.981824 seconds + FOIS compressed from: 20565 → 20102 (thresh_foi = 1.0e-06) + + Variational space increased from: 2233 → 5916 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.030882 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5916 + Cache Hamiltonian: 0.795534 seconds (168.42 k allocations: 968.232 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094956* -11.44386411 -11.38212568 -11.37952930 -11.37274614 -11.37090926 -11.37087429 -11.37082172 -11.36060629 R: 9.1e-06* 8.3e-06* 3.1e-03 6.0e-05 2.4e-04 5.0e-03 2.4e-05 2.6e-04 1.5e-05 4.9e-05 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53111607* -11.45094956* -11.44390759 -11.38212571* -11.37952968 -11.37291359 -11.37090927* -11.37087471 -11.37082172* -11.36060631 R: 1.3e-06* 2.1e-06* 2.9e-04 8.6e-06* 3.1e-05 7.5e-04 7.2e-06* 3.6e-05 5.1e-06* 1.4e-05 LinDep: 1.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094956* -11.44390797 -11.38212571* -11.37952968 -11.37291737 -11.37090927* -11.37087472 -11.37082172* -11.36060631* R: 5.7e-07* 6.9e-07* 1.1e-04 4.8e-06* 2.1e-05 4.5e-04 3.1e-06* 2.1e-05 2.3e-06* 7.0e-06* LinDep: 2.4e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094956* -11.44390800 -11.38212571* -11.37952969 -11.37291809 -11.37090927* -11.37087472* -11.37082172* -11.36060631* R: 1.6e-07* 2.0e-07* 3.4e-05 2.2e-06* 3.0e-05 1.9e-04 3.0e-06* 9.2e-06* 2.2e-06* 3.5e-06* LinDep: 1.4e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094956* -11.44390801 -11.38212571* -11.37952969 -11.37291821 -11.37090927* -11.37087472* -11.37082172* -11.36060631* R: 4.5e-08* 9.2e-08* 1.6e-05 1.7e-06* 1.9e-05 1.2e-04 2.4e-06* 6.3e-06* 1.7e-06* 3.0e-06* LinDep: 1.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094956* -11.44390801* -11.38212571* -11.37952969* -11.37291829 -11.37090927* -11.37087472* -11.37082172* -11.36060631* R: 2.2e-08* 4.4e-08* 7.1e-06* 1.3e-06* 8.7e-06* 9.9e-05 1.4e-06* 5.4e-06* 9.5e-07* 3.3e-06* LinDep: 2.4e-15* + Iter: 7 SS: 70 E: -11.53111607* -11.45094956* -11.44390801* -11.38212571* -11.37952969* -11.37291836 -11.37090927* -11.37087472* -11.37082172* -11.36060631* R: 8.3e-09* 1.4e-08* 1.9e-06* 6.5e-07* 4.3e-06* 5.7e-05 7.7e-07* 3.4e-06* 5.0e-07* 3.0e-06* LinDep: 6.4e-15* + Iter: 8 SS: 80 E: -11.53111607* -11.45094956* -11.44390801* -11.38212571* -11.37952969* -11.37291837 -11.37090927* -11.37087472* -11.37082172* -11.36060631* R: 2.1e-09* 5.0e-09* 5.4e-07* 2.5e-07* 1.8e-06* 2.1e-05 3.7e-07* 1.3e-06* 2.0e-07* 1.3e-06* LinDep: 8.9e-16* + Iter: 9 SS: 90 E: -11.53111607* -11.45094956* -11.44390801* -11.38212571* -11.37952969* -11.37291838* -11.37090927* -11.37087472* -11.37082172* -11.36060631* R: 6.7e-10* 2.1e-09* 2.1e-07* 1.2e-07* 8.8e-07* 9.7e-06* 2.0e-07* 6.7e-07* 1.1e-07* 5.9e-07* LinDep: 3.0e-15* + Diagonalization time: 3.869994 seconds + Compute : 0.252984 seconds (49.22 k allocations: 144.797 MiB, 70.64% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094956 2.00000001 + 3 -11.44390801 1.99999970 + 4 -11.38212571 2.00000001 + 5 -11.37952969 0.00000180 + 6 -11.37291838 1.99999996 + 7 -11.37090927 0.00000684 + 8 -11.37087472 2.00000175 + 9 -11.37082172 5.99999534 + 10 -11.36060631 2.00000001 + ==================================================================| + E(Reference): -11.53111572 -11.45094925 -11.44377245 -11.38212506 -11.37952714 -11.37272533 -11.37090808 -11.37087285 -11.37082089 -11.36060564 + E(PT2): -11.53111607 -11.45094955 -11.44394486 -11.38212567 -11.37953112 -11.37289712 -11.37090932 -11.37087492 -11.37082175 -11.36060629 + E(BST): -11.53111607 -11.45094956 -11.44390801 -11.38212571 -11.37952969 -11.37291838 -11.37090927 -11.37087472 -11.37082172 -11.36060631 + + + + + =================================================================== + BST Iteration: 2 epsilon: 0.00050000 + =================================================================== + Ref state compressed from: 5916 → 2233 (thresh_var = 5.0e-04) + Compute zeroth-order energy: 0.357301 seconds (258.43 k allocations: 250.051 MiB) + Compute : 0.021214 seconds (46.24 k allocations: 29.588 MiB) + Root Energy S2 + 1 -11.53111572 0.00000029 + 2 -11.45094925 2.00000006 + 3 -11.44390751 1.99999979 + 4 -11.38212511 2.00000004 + 5 -11.37952899 0.00000283 + 6 -11.37291758 2.00000001 + 7 -11.37090842 0.00000863 + 8 -11.37087390 2.00000215 + 9 -11.37082106 5.99999352 + 10 -11.36060567 2.00000006 + + In build_compressed_1st_order_state + Setup threaded jobs: 0.000033 seconds (247 allocations: 13.250 KiB) + Number of tasks: 35 + Compute matrix-vector: 2.218933 seconds (692.81 k allocations: 1.989 GiB) + Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compressing final σ vector: + Iter: 1 20609 → 20565 + Iter: 2 20565 → 20565 + Compute Compressed FOIS: 2.246699 seconds 2.16e+00 Gb + Total time spent building FOIS: 2.246699 seconds + + Compute PT1 wavefunction. Reference space dim: 2233 + + |...................................BST-PT2............................................ + Length of input FOIS: 20565 + Compute : 1.289482 seconds 1.37e+00 Gb + Compute : 0.005091 seconds 1.68e-02 Gb + State 1: E(PT2) corr: -0.00000035 + State 2: E(PT2) corr: -0.00000031 + State 3: E(PT2) corr: -0.00015815 + State 4: E(PT2) corr: -0.00000057 + State 5: E(PT2) corr: -0.00000363 + State 6: E(PT2) corr: -0.00006513 + State 7: E(PT2) corr: -0.00000090 + State 8: E(PT2) corr: -0.00000110 + State 9: E(PT2) corr: -0.00000070 + State 10: E(PT2) corr: -0.00000063 + Root E(0) E(2) + 1 -11.53111572 -11.53111607 + 2 -11.45094925 -11.45094955 + 3 -11.44390751 -11.44406566 + 4 -11.38212511 -11.38212568 + 5 -11.37952899 -11.37953262 + 6 -11.37291758 -11.37298271 + 7 -11.37090842 -11.37090933 + 8 -11.37087390 -11.37087500 + 9 -11.37082106 -11.37082175 + 10 -11.36060567 -11.36060630 + ......................................................................................| + Total time spent building PT1: 1.886958 seconds + FOIS compressed from: 20565 → 20056 (thresh_foi = 1.0e-06) + + Variational space increased from: 2233 → 5916 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.020938 seconds + |== BST CI ======================================================== + Solve CI with # variables: 5916 + Cache Hamiltonian: 0.797096 seconds (105.47 k allocations: 965.884 MiB) + Iter: 1 SS: 10 E: -11.53111607* -11.45094956* -11.44400522 -11.38212571* -11.37953116 -11.37295218 -11.37090935* -11.37087492* -11.37082176* -11.36060632* R: 4.1e-06* 4.0e-06* 2.4e-04 4.4e-06* 4.6e-05 1.2e-04 7.7e-06* 9.3e-06* 6.4e-06* 5.6e-06* LinDep: 8.9e-16* + Iter: 2 SS: 20 E: -11.53111607* -11.45094956* -11.44400551 -11.38212571* -11.37953118 -11.37295228 -11.37090935* -11.37087492* -11.37082176* -11.36060632* R: 6.0e-07* 6.8e-07* 4.1e-05 1.0e-06* 2.4e-05 5.1e-05 3.5e-06* 4.3e-06* 2.3e-06* 1.6e-06* LinDep: 2.0e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45094956* -11.44400551 -11.38212571* -11.37953118 -11.37295229 -11.37090935* -11.37087492* -11.37082176* -11.36060632* R: 1.1e-07* 1.5e-07* 2.6e-05 4.6e-07* 1.8e-05 1.7e-05 2.0e-06* 2.1e-06* 1.1e-06* 1.2e-06* LinDep: 8.4e-15* + Iter: 4 SS: 40 E: -11.53111607* -11.45094956* -11.44400551* -11.38212571* -11.37953118 -11.37295229* -11.37090935* -11.37087492* -11.37082176* -11.36060632* R: 2.8e-08* 5.2e-08* 6.5e-06* 2.7e-07* 2.5e-05 9.7e-06* 2.6e-06* 9.4e-07* 7.4e-07* 1.1e-06* LinDep: 4.7e-15* + Iter: 5 SS: 50 E: -11.53111607* -11.45094956* -11.44400551* -11.38212571* -11.37953119* -11.37295229 -11.37090935* -11.37087492* -11.37082176* -11.36060632* R: 7.2e-09* 2.0e-08* 2.6e-06* 2.3e-07* 7.3e-06* 1.0e-05 1.2e-06* 7.0e-07* 4.2e-07* 1.4e-06* LinDep: 3.8e-15* + Iter: 6 SS: 60 E: -11.53111607* -11.45094956* -11.44400551* -11.38212571* -11.37953119* -11.37295229* -11.37090935* -11.37087492* -11.37082176* -11.36060632* R: 2.5e-09* 7.8e-09* 1.3e-06* 1.4e-07* 3.2e-06* 5.6e-06* 5.4e-07* 4.2e-07* 2.2e-07* 1.1e-06* LinDep: 9.1e-15* + Diagonalization time: 2.733963 seconds + Compute : 0.312695 seconds (49.30 k allocations: 145.370 MiB, 75.33% gc time) + Root Energy S2 + 1 -11.53111607 0.00000003 + 2 -11.45094956 2.00000001 + 3 -11.44400551 1.99999970 + 4 -11.38212571 2.00000001 + 5 -11.37953119 0.00000094 + 6 -11.37295229 1.99999996 + 7 -11.37090935 0.00000100 + 8 -11.37087492 2.00000049 + 9 -11.37082176 5.99999951 + 10 -11.36060632 2.00000001 + ==================================================================| + E(Reference): -11.53111572 -11.45094925 -11.44390751 -11.38212511 -11.37952899 -11.37291758 -11.37090842 -11.37087390 -11.37082106 -11.36060567 + E(PT2): -11.53111607 -11.45094955 -11.44406566 -11.38212568 -11.37953262 -11.37298271 -11.37090933 -11.37087500 -11.37082175 -11.36060630 + E(BST): -11.53111607 -11.45094956 -11.44400551 -11.38212571 -11.37953119 -11.37295229 -11.37090935 -11.37087492 -11.37082176 -11.36060632 + +*Converged E(Ref): -11.53111572 -11.45094925 -11.44390751 -11.38212511 -11.37952899 -11.37291758 -11.37090842 -11.37087390 -11.37082106 -11.36060567 +*Converged E(BST): -11.53111607 -11.45094956 -11.44400551 -11.38212571 -11.37953119 -11.37295229 -11.37090935 -11.37087492 -11.37082176 -11.36060632 + + Energies per BST iteration: + Projected Energies: + Iter: 1 -11.53111572 -11.45094925 -11.44377245 -11.38212506 -11.37952714 -11.37272533 -11.37090808 -11.37087285 -11.37082089 -11.36060564 Dim: 2233 + Iter: 2 -11.53111572 -11.45094925 -11.44390751 -11.38212511 -11.37952899 -11.37291758 -11.37090842 -11.37087390 -11.37082106 -11.36060567 Dim: 2233 + + Variational Energies: + Iter: 1 -11.53111607 -11.45094956 -11.44390801 -11.38212571 -11.37952969 -11.37291838 -11.37090927 -11.37087472 -11.37082172 -11.36060631 Dim: 5916 + Iter: 2 -11.53111607 -11.45094956 -11.44400551 -11.38212571 -11.37953119 -11.37295229 -11.37090935 -11.37087492 -11.37082176 -11.36060632 Dim: 5916 + ───────────────────────────────────────────────────────────────────────── + Time Allocations + ─────────────────────── ──────────────────────── + Tot / % measured: 18.3s / 94.7% 12.2GiB / 95.8% + + Section ncalls time %tot avg alloc %tot avg + ───────────────────────────────────────────────────────────────────────── + CI big 2 8.78s 50.7% 4.39s 4.34GiB 37.2% 2.17GiB + FOIS 2 4.55s 26.3% 2.27s 4.03GiB 34.5% 2.01GiB + PT1 2 3.87s 22.3% 1.93s 3.19GiB 27.3% 1.60GiB + compress 4 65.0ms 0.4% 16.2ms 39.3MiB 0.3% 9.81MiB + S2 2 47.4ms 0.3% 23.7ms 59.2MiB 0.5% 29.6MiB + add 2 17.2ms 0.1% 8.62ms 19.2MiB 0.2% 9.60MiB + project 2 2.42ms 0.0% 1.21ms 4.57MiB 0.0% 2.29MiB + s2 extension 2 2.45μs 0.0% 1.23μs 0.00B 0.0% 0.00B + ───────────────────────────────────────────────────────────────────────── + ==================================================================| diff --git a/examples/tetracene_dimer/tpsci.jl b/examples/tetracene_dimer/tpsci.jl index bd2d56e..3bfe6bb 100644 --- a/examples/tetracene_dimer/tpsci.jl +++ b/examples/tetracene_dimer/tpsci.jl @@ -14,7 +14,7 @@ display(init_fspace) ref_fspace = FockConfig(init_fspace) ecore = ints.h0 -cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [5,5], ref_fspace, max_roots=M, verbose=1); +cluster_bases = FermiCG.compute_cluster_eigenbasis_spin(ints, clusters, d1, [3,3], ref_fspace, max_roots=M, verbose=1); clustered_ham = FermiCG.extract_ClusteredTerms(ints, clusters) cluster_ops = FermiCG.compute_cluster_ops(cluster_bases, ints); diff --git a/src/bst_helpers.jl b/src/bst_helpers.jl index 8472b42..4ccaf73 100644 --- a/src/bst_helpers.jl +++ b/src/bst_helpers.jl @@ -1,41 +1,77 @@ - - """ - function bst_single_excitonic_basis(clusters, fspace::FockConfig{N}; R=1, Nk=2, T=Float64) where {N} + function add_double_excitons!(ts::BSTstate{T,N,R}, + fock::FockConfig{N}) where {T,N,R} + +Modify the current state by adding the "biexitonic" basis for the specified `FockConfig`. +This basically, starts from a reference state where only the p-spaces are included, +and then adds the excited states. E.g., + |PPPP> += |QQPP> + |PQQP> + |PPQQ> + |QPPQ> """ -function bst_single_excitonic_basis(fspace::FockConfig{N}, ci_vector::BSTstate{T,N,A}; R=1,number_of_single_excitations=4) where {N, T, A} - max_index = length(fspace.config) - dims = ones(Int, max_index) - configs = [] - for i in 2:number_of_single_excitations - for indices in combinations(1:max_index, 1) - config = [in(k, indices) ? (i:i) : (1:1) for k in 1:max_index] - push!(configs, tuple(config...)) + +function add_double_excitons!(ts::BSTstate{T,N,R}, fock::FockConfig{N}) where {T,N,R} + ref_config = [ts.p_spaces[ci.idx][fock[ci.idx]] for ci in ts.clusters] + + for ci in ts.clusters + conf_i = deepcopy(ref_config) + + # Check if there is a q space for this fock sector + fock[ci.idx] in keys(ts.q_spaces[ci.idx].data) || continue + + conf_i[ci.idx] = ts.q_spaces[ci.idx][fock[ci.idx]] + # Loop over clusters to set factors for double excitations + for cj in ts.clusters + # Skip if the cluster is the same as ci + if ci.idx == cj.idx + continue + end + + # Check if there is a q space for this fock sector + fock[cj.idx] in keys(ts.q_spaces[cj.idx].data) || continue + conf_i[cj.idx] = ts.q_spaces[cj.idx][fock[cj.idx]] + tconfig_j = TuckerConfig(conf_i) + core = tuple([zeros(length.(tconfig_j)...) for r in 1:R]...) + factors = tuple([Matrix{T}(I, length(tconfig_j[j.idx]), length(tconfig_j[j.idx])) for j in ts.clusters]...) + ts.data[fock][tconfig_j] = Tucker(core, factors) end end - for config in configs - ci_vector[fspace][FermiCG.TuckerConfig(config)] = - FermiCG.Tucker(tuple([zeros(Float64, dims...) for _ in 1:R]...)) - end - return ci_vector + return end + """ - function bst_biexcitonic_basis(clusters, fspace::FockConfig{N}; R=1, Nk=2, T=Float64) where {N} + function add_single_excitons!(ts::BSTstate{T,N,R}, + fock::FockConfig{N}, + cluster_bases::Vector{ClusterBasis}) where {T,N,R} + +Modify the current state by adding the "single excitonic" basis for the specified `FockConfig`. +This basically, starts from a reference state where only the p-spaces are included, +and then adds the excited states. E.g., + |PPPP> += |QPPP> + |PQPP> + |PPQP> + |PPPQ> """ -function bst_biexcitonic_basis(fspace::FockConfig{N},ci_vector::BSTstate{T,N,A}; R=1) where {N, T, A} - max_index = length(fspace.config) - configs = [] - for indices in combinations(1:max_index, 2) - config = [in(k, indices) ? (2:2) : (1:1) for k in 1:max_index] - push!(configs, tuple(config...)) - end - dims = ones(Int, max_index) - for config in configs - ci_vector[fspace][FermiCG.TuckerConfig(config)] = - FermiCG.Tucker(tuple([zeros(Float64, dims...) for _ in 1:R]...)) - end +function add_single_excitons!(ts::BSTstate{T,N,R}, + fock::FockConfig{N}) where {T,N,R} + #={{{=# + #length(size(v)) == 1 || error(" Only takes vectors", size(v)) + + ref_config = [ts.p_spaces[ci.idx][fock[ci.idx]] for ci in ts.clusters] - return ci_vector -end + println(ref_config) + println(TuckerConfig(ref_config)) + for ci in ts.clusters + conf_i = deepcopy(ref_config) + # Check to make sure there is a q space for this fock sector (e.g., (0,0) fock sector only has a P space + # since it is 1 dimensional) + fock[ci.idx] in keys(ts.q_spaces[ci.idx].data) || continue + + conf_i[ci.idx] = ts.q_spaces[ci.idx][fock[ci.idx]] + tconfig_i = TuckerConfig(conf_i) + + #factors = tuple([cluster_bases[j.idx][fock[j.idx]][:,tconfig_i[j.idx]] for j in ts.clusters]...) + core = tuple([zeros(length.(tconfig_i)...) for r in 1:R]...) + factors = tuple([Matrix{T}(I, length(tconfig_i[j.idx]), length(tconfig_i[j.idx])) for j in ts.clusters]...) + ts.data[fock][tconfig_i] = Tucker(core, factors) + end + return +end +#=}}}=# \ No newline at end of file diff --git a/src/type_BSTstate.jl b/src/type_BSTstate.jl index 9139b99..88ea99a 100644 --- a/src/type_BSTstate.jl +++ b/src/type_BSTstate.jl @@ -576,8 +576,7 @@ and then adds the excited states. E.g., |PPPP> += |QPPP> + |PQPP> + |PPQP> + |PPPQ> """ function add_single_excitons!(ts::BSTstate{T,N,R}, - fock::FockConfig{N}, - cluster_bases::Vector{ClusterBasis{A,T}}) where {T,N,R,A} + fock::FockConfig{N}) where {T,N,R} #={{{=# #length(size(v)) == 1 || error(" Only takes vectors", size(v)) @@ -604,6 +603,34 @@ function add_single_excitons!(ts::BSTstate{T,N,R}, return end #=}}}=# +function add_double_excitons!(ts::BSTstate{T,N,R}, fock::FockConfig{N}) where {T,N,R} + ref_config = [ts.p_spaces[ci.idx][fock[ci.idx]] for ci in ts.clusters] + + for ci in ts.clusters + conf_i = deepcopy(ref_config) + + # Check if there is a q space for this fock sector + fock[ci.idx] in keys(ts.q_spaces[ci.idx].data) || continue + + conf_i[ci.idx] = ts.q_spaces[ci.idx][fock[ci.idx]] + # Loop over clusters to set factors for double excitations + for cj in ts.clusters + # Skip if the cluster is the same as ci + if ci.idx == cj.idx + continue + end + + # Check if there is a q space for this fock sector + fock[cj.idx] in keys(ts.q_spaces[cj.idx].data) || continue + conf_i[cj.idx] = ts.q_spaces[cj.idx][fock[cj.idx]] + tconfig_j = TuckerConfig(conf_i) + core = tuple([zeros(length.(tconfig_j)...) for r in 1:R]...) + factors = tuple([Matrix{T}(I, length(tconfig_j[j.idx]), length(tconfig_j[j.idx])) for j in ts.clusters]...) + ts.data[fock][tconfig_j] = Tucker(core, factors) + end + end + return +end """ """ diff --git a/src/type_BSstate.jl b/src/type_BSstate.jl index 8a81d19..7c931f0 100644 --- a/src/type_BSstate.jl +++ b/src/type_BSstate.jl @@ -75,11 +75,6 @@ function BSstate(clusters::Vector{MOCluster}, data = OrderedDict{FockConfig{N},OrderedDict{TuckerConfig{N},Array{T,2}} }() state = BSstate{T,N,R}(clusters, data, p_spaces, q_spaces) - add_fockconfig!(state, fconfig) - - tconfig = TuckerConfig([p_spaces[ci.idx].data[fconfig[ci.idx]] for ci in clusters]) - - state[fconfig][tconfig] = zeros(T,dim(tconfig),R) return state end #=}}}=# @@ -139,7 +134,41 @@ function BSstate(v::BSstate{TT,NN,RR}; T=TT, R=RR) where {TT,NN,RR} end return out end +""" + BSstate(clusters::Vector{MOCluster}, + p_spaces::Vector{ClusterSubspace}, + cluster_bases::Vector{ClusterBasis}; R=1) where {T,A} + +Constructor needing only prespecified p-spaces. +The Q space is defined as the orthogonal complement of p-space within the available basis, +specified by `cluster_bases`. +# Arguments +- `clusters`: vector of clusters types +- `p_spaces`: list of pspaces for each cluster +- `cluster_basis`: list of ClusterBasis types - needed to know the dimensions of the q-spaces +- `R`: number of roots +# Returns +- `BSstate` +""" +function BSstate(clusters::Vector{MOCluster}, + p_spaces::Vector{FermiCG.ClusterSubspace}, + cluster_bases::Vector{ClusterBasis{A,T}}; R=1) where {T,A} + #={{{=# + N = length(clusters) + # start by building the P and Q spaces needed + q_spaces = Vector{ClusterSubspace}() + + # define q spaces + for tssp in p_spaces + tss = get_ortho_compliment(tssp, cluster_bases[tssp.cluster.idx]) + push!(q_spaces, tss) + end + data = OrderedDict{FockConfig{N},OrderedDict{TuckerConfig{N},Array{T,2}} }() + state = BSstate{T,N,R}(clusters, data, p_spaces, q_spaces) + return state +#=}}}=# +end """ BSstate(clusters; T=Float64, R=1) @@ -687,8 +716,26 @@ function expand_each_fock_space!(s::BSstate, bases::Vector{ClusterBasis}; nroots end # }}} +function fill_p_space!(s::BSstate{T,N,R}, na, nb) where {T,N,R} - + sectors = [] + for ci in s.clusters + sectors_i = [] + for (fock, range) in s.p_spaces[ci.idx].data + push!(sectors_i, fock) + end + push!(sectors, sectors_i) + end + for fconfig in Iterators.product(sectors...) + fi = FockConfig([fconfig...]) + if n_elec_a(fi) == na && n_elec_b(fi) == nb + add_fockconfig!(s, fi) + + tconfig = TuckerConfig([s.p_spaces[ci.idx].data[fi[ci.idx]] for ci in s.clusters]) + s[fi][tconfig] = zeros(T,dim(tconfig),R) + end + end +end """ function orthonormalize!(s::BSstate{T,N,R}) where {T,N,R}