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12 orbitals active space for tetracene dimer added #195

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Feb 6, 2024
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12 orbitals active space for tetracene dimer added #195

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7,761 changes: 7,761 additions & 0 deletions examples/tetracene_dimer/Cact.molden
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7,761 changes: 7,761 additions & 0 deletions examples/tetracene_dimer/Cact12_pseudo_can.molden
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43 changes: 43 additions & 0 deletions examples/tetracene_dimer/cmf.jl
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using ClusterMeanField
using RDM
using QCBase
using InCoreIntegrals
using PyCall
using ActiveSpaceSolvers
using LinearAlgebra
using Printf
using NPZ
using JLD2

h0 = npzread("./integrals_h0_12.npy")
h1 = npzread("./integrals_h1_12.npy")
h2 = npzread("./integrals_h2_12.npy")

ints = InCoreInts(h0, h1, h2)



na = 6
nb = 6

clusters = [[1,2,3,4,5,6],[7,8,9,10,11,12]]
init_fspace = [(3,3),(3,3)]


rdm1 = RDM1(n_orb(ints))

# define clusters
clusters = [MOCluster(i,collect(clusters[i])) for i = 1:length(clusters)]
display(clusters)
ansatze = [FCIAnsatz(6, 3, 3),FCIAnsatz(6, 3, 3)]
@time e_cmf, U, d1 = ClusterMeanField.cmf_oo_newton(ints, clusters, init_fspace,ansatze,rdm1, maxiter_oo = 400,
tol_oo=1e-8,
tol_d1=1e-9,
tol_ci=1e-11,
verbose=4,
zero_intra_rots = true,
sequential=true)

ints = orbital_rotation(ints, U)

@save "data_cmf_TD_12.jld2" clusters init_fspace ints d1 e_cmf U
170 changes: 170 additions & 0 deletions examples/tetracene_dimer/cmf.jl.out
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IDX001:DIM4096:001|002|003|004|005|006|
IDX002:DIM4096:007|008|009|010|011|012|
Solve OO-CMF with newton

------------------------------------------
CMF CI Iter: 1
------------------------------------------
Overwritten attributes conv_tol_residual of <class 'pyscf.fci.direct_spin1.FCISolver'>
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.24940798
MOCluster 2 E = -7.20140412
CMF-CI Curr: Elec -11.48741462 Total -1377.27916386
CMF-CI Energy: -1377.27916386 | Change: RDM: 4.8e+00 Energy -1.4e+03


------------------------------------------
CMF CI Iter: 2
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20682657
MOCluster 2 E = -7.20656910
CMF-CI Curr: Elec -11.53062786 Total -1377.32237709
CMF-CI Energy: -1377.32237709 | Change: RDM: 7.0e-01 Energy -4.3e-02


------------------------------------------
CMF CI Iter: 3
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20650046
MOCluster 2 E = -7.20658890
CMF-CI Curr: Elec -11.53062855 Total -1377.32237778
CMF-CI Energy: -1377.32237778 | Change: RDM: 2.8e-03 Energy -6.9e-07


------------------------------------------
CMF CI Iter: 4
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20649911
MOCluster 2 E = -7.20658898
CMF-CI Curr: Elec -11.53062855 Total -1377.32237778
CMF-CI Energy: -1377.32237778 | Change: RDM: 1.2e-05 Energy -1.2e-11


------------------------------------------
CMF CI Iter: 5
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20649910
MOCluster 2 E = -7.20658898
CMF-CI Curr: Elec -11.53062855 Total -1377.32237778
CMF-CI Energy: -1377.32237778 | Change: RDM: 5.3e-08 Energy 0.0e+00


------------------------------------------
CMF CI Iter: 6
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20649910
MOCluster 2 E = -7.20658898
CMF-CI Curr: Elec -11.53062855 Total -1377.32237778
CMF-CI Energy: -1377.32237778 | Change: RDM: 2.7e-10 Energy 0.0e+00

*CMF-CI: Elec -11.53062855 Total -1377.32237778
Energy per Iteration:
Elec: -11.48741462 Total: -1377.27916386
Elec: -11.53062786 Total: -1377.32237709
Elec: -11.53062855 Total: -1377.32237778
Elec: -11.53062855 Total: -1377.32237778
Elec: -11.53062855 Total: -1377.32237778
Elec: -11.53062855 Total: -1377.32237778
Step: 1 E: -1377.322377780242 G: 1.65e-02 step_size: 1.66e-02

------------------------------------------
CMF CI Iter: 1
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20670775
MOCluster 2 E = -7.20679617
CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
CMF-CI Energy: -1377.32250289 | Change: RDM: 4.0e-02 Energy -1.4e+03


------------------------------------------
CMF CI Iter: 2
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20670654
MOCluster 2 E = -7.20679622
CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
CMF-CI Energy: -1377.32250289 | Change: RDM: 1.6e-05 Energy -2.4e-11


------------------------------------------
CMF CI Iter: 3
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20670654
MOCluster 2 E = -7.20679622
CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
CMF-CI Energy: -1377.32250289 | Change: RDM: 1.1e-07 Energy 0.0e+00


------------------------------------------
CMF CI Iter: 4
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20670654
MOCluster 2 E = -7.20679622
CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
CMF-CI Energy: -1377.32250289 | Change: RDM: 7.5e-10 Energy 0.0e+00

*CMF-CI: Elec -11.53075365 Total -1377.32250289
Energy per Iteration:
Elec: -11.53075365 Total: -1377.32250289
Elec: -11.53075365 Total: -1377.32250289
Elec: -11.53075365 Total: -1377.32250289
Elec: -11.53075365 Total: -1377.32250289
Step: 2 E: -1377.322502887952 G: 1.84e-06 step_size: 3.77e-06

------------------------------------------
CMF CI Iter: 1
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20670656
MOCluster 2 E = -7.20679623
CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
CMF-CI Energy: -1377.32250289 | Change: RDM: 4.7e-06 Energy -1.4e+03


------------------------------------------
CMF CI Iter: 2
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20670655
MOCluster 2 E = -7.20679623
CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
CMF-CI Energy: -1377.32250289 | Change: RDM: 2.6e-09 Energy 2.3e-13


------------------------------------------
CMF CI Iter: 3
------------------------------------------
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
FCIAnsatz:: #Orbs = 6 #α = 3 #β = 3 Dimension: 400
MOCluster 1 E = -7.20670655
MOCluster 2 E = -7.20679623
CMF-CI Curr: Elec -11.53075365 Total -1377.32250289
CMF-CI Energy: -1377.32250289 | Change: RDM: 1.9e-11 Energy -2.3e-13

*CMF-CI: Elec -11.53075365 Total -1377.32250289
Energy per Iteration:
Elec: -11.53075365 Total: -1377.32250289
Elec: -11.53075365 Total: -1377.32250289
Elec: -11.53075365 Total: -1377.32250289
Step: 3 E: -1377.322502887954 G: 6.49e-10
64.409905 seconds (131.48 M allocations: 7.043 GiB, 4.77% gc time, 94.36% compilation time: 0% of which was recompilation)
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62 changes: 62 additions & 0 deletions examples/tetracene_dimer/dimer.xyz
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60

C 3.86480 -1.02720 1.27180
C 3.60170 -0.34020 0.07040
C 2.93000 -1.06360 2.30730
C 4.54410 -0.28950 -0.97720
C 2.32170 0.33090 -0.09430
C 3.20030 -1.73210 3.54060
C 1.65210 -0.39240 2.14450
C 4.27330 0.38740 -2.16700
C 2.05960 1.01870 -1.29550
C 1.37970 0.28170 0.95340
C 2.27260 -1.73270 4.55160
C 0.71620 -0.41900 3.22490
C 2.99590 1.05910 -2.32920
C 5.20900 0.41800 -3.24760
C 1.01870 -1.06880 4.39470
C 2.72630 1.73410 -3.55840
C 4.90670 1.07300 -4.41500
C 3.65410 1.73950 -4.56900
C -3.86650 1.01870 -1.29550
C -2.93020 1.05910 -2.32920
C -3.60440 0.33090 -0.09430
C -3.19980 1.73410 -3.55840
C -1.65280 0.38740 -2.16700
C -2.32430 -0.34020 0.07040
C -4.54630 0.28170 0.95340
C -2.27200 1.73950 -4.56900
C -0.71710 0.41800 -3.24760
C -1.38200 -0.28950 -0.97720
C -2.06130 -1.02720 1.27180
C -4.27400 -0.39240 2.14450
C -1.01930 1.07300 -4.41500
C -2.99610 -1.06360 2.30730
C -5.20980 -0.41900 3.22490
C -2.72580 -1.73210 3.54060
C -4.90730 -1.06880 4.39470
C -3.65350 -1.73270 4.55160
H 4.82300 -1.53290 1.39770
H 5.49910 -0.80290 -0.85660
H 4.15900 -2.23700 3.66390
H 1.10180 1.52560 -1.42170
H 0.42460 0.79440 0.83100
H 2.50000 -2.24040 5.48840
H -0.23700 0.09640 3.10140
H 6.16210 -0.09790 -3.12730
H 0.29870 -1.07700 5.21470
H 1.76850 2.24120 -3.67870
H 5.62580 1.08320 -5.23570
H 3.42730 2.25190 -5.50340
H -4.82430 1.52560 -1.42170
H -4.15760 2.24120 -3.67870
H -5.50150 0.79440 0.83100
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H 0.23610 -0.09790 -3.12730
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H -1.10300 -1.53290 1.39770
H -0.30030 1.08320 -5.23570
H -6.16310 0.09640 3.10140
H -1.76710 -2.23700 3.66390
H -5.62740 -1.07700 5.21470
H -3.42610 -2.24040 5.48840
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