single and double excitations function added for spt (though for full…

… space)

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)
 

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")