diff --git a/examples/tetracene_dimer/spt_direct.jl b/examples/tetracene_dimer/spt_direct.jl index ce2d32b..444e932 100644 --- a/examples/tetracene_dimer/spt_direct.jl +++ b/examples/tetracene_dimer/spt_direct.jl @@ -32,8 +32,8 @@ ci_vector = BSTstate(clusters,FermiCG.FockConfig(init_fspace), cluster_bases, R= 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),4) -FermiCG.add_double_excitons!(ci_vector,FermiCG.FockConfig(init_fspace),1) +FermiCG.add_single_excitons!(ci_vector,FermiCG.FockConfig(init_fspace),nroots) +FermiCG.add_double_excitons!(ci_vector,FermiCG.FockConfig(init_fspace),nroots) #electron transfer states fspace_0 = FermiCG.FockConfig(init_fspace) @@ -51,13 +51,13 @@ FermiCG.add_spin_flip_states!(ci_vector, fspace_0,1) 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); +# 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(ci_vector, cluster_ops, clustered_ham); e_var, v_var = FermiCG.block_sparse_tucker(v2, cluster_ops, clustered_ham, max_iter = 200, nbody = 4, diff --git a/examples/tetracene_dimer/spt_direct.out b/examples/tetracene_dimer/spt_direct.out index 92bd5a8..74ff95a 100644 --- a/examples/tetracene_dimer/spt_direct.out +++ b/examples/tetracene_dimer/spt_direct.out @@ -30,7 +30,7 @@ OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{Tuc -------------------------------------------------- ---------- # Fockspaces -------------------: 3 - ---------- # Configs -------------------: 12 + ---------- # Configs -------------------: 123 ---------- Root ---------------------------: 1 -------------------------------------------------- Printing contributions greater than: 0.010000 @@ -41,43 +41,34 @@ OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{Tuc --------- ---------- -------------------------------------------------- - In build_compressed_1st_order_state - Setup threaded jobs: 0.000017 seconds (101 allocations: 6.719 KiB) - Number of tasks: 23 - Compute matrix-vector: 0.211334 seconds (278.67 k allocations: 320.459 MiB) - Now collect thread results : 0.000009 seconds (52 allocations: 1.984 KiB) - Compressing final σ vector: - Iter: 1 351 → 287 - Iter: 2 287 → 271 - Iter: 3 271 → 271 |== BST CI ======================================================== - Solve CI with # variables: 271 - Cache Hamiltonian: 0.126315 seconds (43.69 k allocations: 37.651 MiB) - Iter: 1 SS: 10 E: -11.30841928 -11.23910675 -11.22910869 -11.21553724 -11.18734238 -11.16332239 -11.15855678 -11.13930838 -11.11775369 -11.09510401 R: 8.7e-03 9.5e-03 1.0e-02 2.0e-02 1.2e-02 1.5e-02 8.4e-03 6.9e-03 9.3e-03 9.3e-03 LinDep: 6.7e-16* - Iter: 2 SS: 20 E: -11.34640094 -11.30871159 -11.27698688 -11.24118127 -11.23158295 -11.22971663 -11.21858148 -11.18882594 -11.17384596 -11.16558632 R: 1.1e-01 8.4e-03 1.6e-01 5.3e-02 1.6e-01 4.8e-02 6.1e-03 7.9e-03 5.9e-02 7.8e-03 LinDep: 1.8e-15* - Iter: 3 SS: 30 E: -11.42696941 -11.41222971 -11.37190351 -11.35525248 -11.34620011 -11.32874660 -11.30882914 -11.28782572 -11.24069986 -11.23703146 R: 6.1e-02 8.8e-02 5.9e-02 8.0e-02 1.5e-01 1.5e-01 1.2e-02 1.5e-01 3.6e-02 8.3e-02 LinDep: 4.4e-15* - Iter: 4 SS: 40 E: -11.49406799 -11.44616251 -11.42991727 -11.38131379 -11.37277817 -11.37033238 -11.36193026 -11.33666663 -11.30883189 -11.28777102 R: 1.0e-01 3.4e-02 5.5e-02 1.3e-02 2.1e-02 4.0e-02 2.3e-02 9.7e-02 6.3e-03 1.4e-01 LinDep: 6.2e-15* - Iter: 5 SS: 50 E: -11.52818951 -11.45061578 -11.44797195 -11.38196408 -11.38034238 -11.37737215 -11.37251162 -11.36665782 -11.35830142 -11.35087902 R: 3.4e-02 1.1e-02 3.0e-02 5.8e-03 1.8e-02 3.1e-02 2.9e-02 2.9e-02 2.7e-02 5.8e-02 LinDep: 0.0e+00* - Iter: 6 SS: 60 E: -11.53096940 -11.45092440 -11.45068093 -11.38209045 -11.38168407 -11.38078881 -11.37656090 -11.37035057 -11.36032201 -11.35985920 R: 8.0e-03 2.4e-03 9.6e-03 2.4e-03 9.7e-03 8.6e-03 1.6e-02 1.2e-02 7.9e-03 1.5e-02 LinDep: 2.4e-15* - Iter: 7 SS: 70 E: -11.53109355 -11.45093901 -11.45089786 -11.38211456 -11.38198375 -11.38097398 -11.37732541 -11.37072405 -11.36052489 -11.36043517 R: 1.3e-03 6.6e-04 2.1e-03 1.0e-03 2.8e-03 2.3e-03 4.5e-03 2.7e-03 2.6e-03 3.7e-03 LinDep: 9.8e-15* - Iter: 8 SS: 80 E: -11.53109728 -11.45094015 -11.45090863 -11.38211808 -11.38200905 -11.38098966 -11.37738657 -11.37075232 -11.36055348 -11.36047323 R: 2.4e-04 1.9e-04 4.9e-04 3.3e-04 8.1e-04 7.7e-04 1.3e-03 9.4e-04 1.1e-03 9.5e-04 LinDep: 7.5e-15* - Iter: 9 SS: 90 E: -11.53109739 -11.45094024 -11.45090920 -11.38211842 -11.38201107 -11.38099156 -11.37739151 -11.37075507 -11.36055766 -11.36047625 R: 4.2e-05 4.1e-05 9.7e-05 9.7e-05 2.4e-04 2.5e-04 3.4e-04 3.0e-04 4.0e-04 3.1e-04 LinDep: 8.7e-15* - Iter: 10 SS: 100 E: -11.53109739* -11.45094024 -11.45090922 -11.38211845 -11.38201126 -11.38099176 -11.37739184 -11.37075537 -11.36055822 -11.36047654 R: 8.1e-06* 1.1e-05 2.0e-05 2.2e-05 6.8e-05 6.6e-05 8.6e-05 7.7e-05 1.1e-04 7.3e-05 LinDep: 1.0e-14* - Iter: 11 SS: 110 E: -11.53109739* -11.45094024* -11.45090922* -11.38211845* -11.38201127 -11.38099177 -11.37739186 -11.37075538 -11.36055826 -11.36047656 R: 1.1e-06* 2.0e-06* 4.2e-06* 5.5e-06* 1.2e-05 1.4e-05 2.5e-05 1.2e-05 2.3e-05 2.0e-05 LinDep: 1.2e-14* - Iter: 12 SS: 120 E: -11.53109739* -11.45094024* -11.45090922* -11.38211845* -11.38201127* -11.38099177* -11.37739186* -11.37075539* -11.36055826* -11.36047656* R: 2.3e-07* 4.1e-07* 7.9e-07* 1.5e-06* 3.5e-06* 3.0e-06* 5.2e-06* 3.6e-06* 6.1e-06* 5.5e-06* LinDep: 1.1e-14* - Diagonalization time: 0.256038 seconds - Compute : 0.004312 seconds (21.77 k allocations: 3.446 MiB) + Solve CI with # variables: 123 + Cache Hamiltonian: 0.052182 seconds (54.52 k allocations: 15.000 MiB, 57.11% compilation time) + Iter: 1 SS: 10 E: -11.53075365 -11.45057403 -11.38182259 -11.37849921 -11.36022552 -11.35096153 -11.34702506 -11.32331501 -11.31757726 -11.31029607 R: 1.8e-03 1.3e-03 4.0e-04 3.2e-03 8.3e-04 5.2e-04 2.4e-04 1.3e-03 2.3e-03 1.5e-03 LinDep: 0.0e+00* + Iter: 2 SS: 20 E: -11.53076461 -11.45057974 -11.38182342 -11.37858685 -11.36022934 -11.35096346 -11.34702552 -11.32333513 -11.31763496 -11.31038827 R: 3.6e-05 3.3e-05 4.4e-05 2.8e-03 6.0e-05 1.1e-04 2.9e-05 1.1e-03 2.8e-04 1.9e-03 LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53076461* -11.45057975 -11.38182343 -11.38026711 -11.37668500 -11.36022936 -11.35096353 -11.34702552 -11.32334026 -11.32300927 R: 6.6e-06* 1.0e-05 2.4e-05 2.6e-03 2.7e-03 3.1e-05 3.8e-05 2.3e-05 6.2e-03 3.6e-02 LinDep: 2.2e-16* + Iter: 4 SS: 40 E: -11.53076461* -11.45057975 -11.43292155 -11.38182344 -11.38031981 -11.37674016 -11.36314214 -11.36022936 -11.35096353 -11.34702559 R: 4.9e-07* 1.2e-05 5.3e-02 2.7e-05 4.4e-04 4.2e-04 3.4e-02 3.5e-05 3.0e-05 9.7e-05 LinDep: 4.7e-15* + Iter: 5 SS: 50 E: -11.53076461* -11.45057976 -11.44960027 -11.38182345 -11.38032387 -11.37674349 -11.37385255 -11.36892187 -11.36362791 -11.36022938 R: 6.2e-08* 5.0e-05 1.4e-02 1.5e-05 3.3e-04 3.4e-04 2.0e-02 1.7e-02 2.9e-02 3.2e-05 LinDep: 1.6e-15* + Iter: 6 SS: 60 E: -11.53076461* -11.45058059 -11.45056567 -11.38182346 -11.38108137 -11.38032448 -11.37674421 -11.37031687 -11.37020424 -11.36022939 R: 8.3e-09* 4.6e-04 1.9e-03 4.2e-05 1.0e-02 4.7e-05 5.2e-05 2.3e-03 4.0e-03 2.8e-05 LinDep: 5.1e-15* + Iter: 7 SS: 70 E: -11.53076461* -11.45058521 -11.45057758 -11.38182361 -11.38176539 -11.38032449* -11.37674423 -11.37034491 -11.37034177 -11.36022942 R: 1.2e-09* 2.6e-04 1.7e-04 1.4e-04 2.7e-03 1.0e-05* 1.1e-05 3.8e-04 1.8e-03 6.8e-05 LinDep: 1.8e-15* + Iter: 8 SS: 80 E: -11.53076461* -11.45058550 -11.45057768 -11.38182417 -11.38180991 -11.38032449* -11.37674423* -11.37036585 -11.37034568 -11.36023030 R: 3.4e-10* 3.2e-05 1.9e-05 1.2e-04 5.3e-04 1.2e-06* 1.3e-06* 3.8e-04 6.7e-05 4.0e-04 LinDep: 3.1e-15* + Iter: 9 SS: 90 E: -11.53076461* -11.45058550* -11.45057769* -11.38182428 -11.38181161 -11.38032449* -11.37674423* -11.37036673 -11.37034573 -11.36024169 R: 7.3e-11* 1.9e-06* 1.2e-06* 2.4e-05 9.2e-05 5.2e-07* 5.1e-07* 5.6e-05 6.1e-05 4.6e-04 LinDep: 1.9e-15* + Iter: 10 SS: 100 E: -11.53076461* -11.45058550* -11.45057769* -11.38182428* -11.38181165* -11.38032449* -11.37674423* -11.37036674* -11.37034810 -11.37025007 R: 1.5e-11* 5.4e-08* 3.3e-08* 7.5e-07* 2.8e-06* 1.1e-07* 1.3e-07* 1.9e-06* 9.1e-04 5.7e-03 LinDep: 8.5e-15* + Iter: 11 SS: 110 E: -11.53076461* -11.45058550* -11.45057769* -11.38182428* -11.38181165* -11.38032449* -11.37674423* -11.37045407 -11.37036674* -11.37034362 R: 1.5e-11* 9.2e-09* 9.2e-09* 1.7e-08* 6.3e-08* 3.2e-09* 3.9e-09* 1.1e-04 5.4e-08* 1.6e-05 LinDep: 2.2e-15* + Iter: 12 SS: 120 E: -11.53076461* -11.45058550* -11.45057769* -11.38182428* -11.38181165* -11.38032449* -11.37674423* -11.37045413* -11.37036674* -11.37034363* R: 1.6e-11* 1.2e-08* 1.2e-08* 4.6e-10* 4.6e-10* 6.6e-11* 6.5e-11* 2.1e-06* 5.6e-09* 2.9e-07* LinDep: 9.3e-15* + Diagonalization time: 0.232156 seconds + Compute : 0.006922 seconds (23.85 k allocations: 2.702 MiB, 45.15% compilation time) Root Energy S2 - 1 -11.53109739 0.00001321 - 2 -11.45094024 2.00000343 - 3 -11.45090922 2.00000109 - 4 -11.38211845 2.00000290 - 5 -11.38201127 2.00000160 - 6 -11.38099177 0.00021915 - 7 -11.37739186 0.00016936 - 8 -11.37075539 3.99850213 - 9 -11.36055826 2.00000474 - 10 -11.36047656 2.00000082 + 1 -11.53076461 0.00000002 + 2 -11.45058550 2.00000000 + 3 -11.45057769 2.00000000 + 4 -11.38182428 2.00000000 + 5 -11.38181165 2.00000000 + 6 -11.38032449 0.00000004 + 7 -11.37674423 0.00000002 + 8 -11.37045413 5.88333422 + 9 -11.37036674 1.99999989 + 10 -11.37034363 0.11666727 ==================================================================| max_iter : 200 nbody : 4 @@ -99,104 +90,97 @@ OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{Tuc =================================================================== BST Iteration: 1 epsilon: 0.00100000 =================================================================== - Ref state compressed from: 271 → 271 (thresh_var = 1.0e-03) - Compute zeroth-order energy: 0.153440 seconds (154.33 k allocations: 43.800 MiB) - Compute : 0.003865 seconds (22.15 k allocations: 3.549 MiB) + Ref state compressed from: 123 → 36 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.018360 seconds (51.06 k allocations: 7.432 MiB) + Compute : 0.110021 seconds (211.08 k allocations: 12.192 MiB, 95.54% compilation time) Root Energy S2 - 1 -11.53109739 0.00001321 - 2 -11.45094024 2.00000343 - 3 -11.45090922 2.00000109 - 4 -11.38211845 2.00000290 - 5 -11.38201127 2.00000160 - 6 -11.38099177 0.00021915 - 7 -11.37739186 0.00016936 - 8 -11.37075539 3.99850213 - 9 -11.36055826 2.00000474 - 10 -11.36047656 2.00000082 + 1 -11.53076461 0.00000000 + 2 -11.45058549 2.00000000 + 3 -11.45057767 2.00000000 + 4 -11.38182413 2.00000000 + 5 -11.38181149 2.00000000 + 6 -11.38032448 0.00000002 + 7 -11.37674422 0.00000001 + 8 -11.37045412 5.88333431 + 9 -11.37036674 1.99999989 + 10 -11.37034361 0.11666687 In build_compressed_1st_order_state - Setup threaded jobs: 0.000020 seconds (139 allocations: 8.438 KiB) - Number of tasks: 25 - Compute matrix-vector: 0.761596 seconds (446.49 k allocations: 693.891 MiB, 21.68% gc time) - Now collect thread results : 0.000010 seconds (56 allocations: 2.047 KiB) + Setup threaded jobs: 0.000036 seconds (101 allocations: 6.719 KiB) + Number of tasks: 23 + Compute matrix-vector: 14.724829 seconds (37.29 M allocations: 2.490 GiB, 3.01% gc time, 97.75% compilation time) + Now collect thread results : 0.016680 seconds (4.90 k allocations: 264.800 KiB, 99.77% compilation time) Compressing final σ vector: - Iter: 1 11567 → 11567 - Compute Compressed FOIS: 0.774141 seconds 7.34e-01 Gb - Total time spent building FOIS: 0.774141 seconds + Iter: 1 9849 → 9787 + Iter: 2 9787 → 9787 + Compute Compressed FOIS: 15.122873 seconds 2.73e+00 Gb + Total time spent building FOIS: 15.122873 seconds - Compute PT1 wavefunction. Reference space dim: 271 + Compute PT1 wavefunction. Reference space dim: 36 |...................................BST-PT2............................................ - Length of input FOIS: 11567 - Compute : 0.601133 seconds 3.30e-01 Gb - Compute : 0.003593 seconds 1.16e-02 Gb - State 1: E(PT2) corr: -0.00001717 - State 2: E(PT2) corr: -0.00002247 - State 3: E(PT2) corr: -0.00002112 - State 4: E(PT2) corr: -0.00005111 - State 5: E(PT2) corr: -0.00002295 - State 6: E(PT2) corr: -0.00007737 - State 7: E(PT2) corr: -0.00007155 - State 8: E(PT2) corr: -0.00006512 - State 9: E(PT2) corr: -0.00007692 - State 10: E(PT2) corr: -0.00002443 + Length of input FOIS: 9787 + Compute : 0.362259 seconds 1.40e-01 Gb + Compute : 0.002707 seconds 4.04e-03 Gb + State 1: E(PT2) corr: -0.00034963 + State 2: E(PT2) corr: -0.00033228 + State 3: E(PT2) corr: -0.00035252 + State 4: E(PT2) corr: -0.00021872 + State 5: E(PT2) corr: -0.00025216 + State 6: E(PT2) corr: -0.00066114 + State 7: E(PT2) corr: -0.00065312 + State 8: E(PT2) corr: -0.00033673 + State 9: E(PT2) corr: -0.00040410 + State 10: E(PT2) corr: -0.00041871 Root E(0) E(2) - 1 -11.53109739 -11.53111457 - 2 -11.45094024 -11.45096271 - 3 -11.45090922 -11.45093034 - 4 -11.38211845 -11.38216956 - 5 -11.38201127 -11.38203422 - 6 -11.38099177 -11.38106914 - 7 -11.37739186 -11.37746341 - 8 -11.37075539 -11.37082051 - 9 -11.36055826 -11.36063518 - 10 -11.36047656 -11.36050099 + 1 -11.53076461 -11.53111423 + 2 -11.45058549 -11.45091777 + 3 -11.45057767 -11.45093019 + 4 -11.38182413 -11.38204284 + 5 -11.38181149 -11.38206365 + 6 -11.38032448 -11.38098561 + 7 -11.37674422 -11.37739734 + 8 -11.37045412 -11.37079085 + 9 -11.37036674 -11.37077084 + 10 -11.37034361 -11.37076232 ......................................................................................| - Total time spent building PT1: 0.789267 seconds - FOIS compressed from: 11567 → 11299 (thresh_foi = 1.0e-05) + Total time spent building PT1: 0.710842 seconds + FOIS compressed from: 9787 → 9787 (thresh_foi = 1.0e-05) - Variational space increased from: 271 → 5475 (thresh_pt = 1.0e-04) - Add new space to variational space: 0.025479 seconds + Variational space increased from: 36 → 4751 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.357872 seconds |== BST CI ======================================================== - Solve CI with # variables: 5475 - Cache Hamiltonian: 0.677927 seconds (72.39 k allocations: 885.196 MiB) - Iter: 1 SS: 10 E: -11.53109744 -11.45094038 -11.45090933 -11.38211878 -11.38201137 -11.38099264 -11.37739269 -11.37075551 -11.36055873 -11.36047677 R: 3.0e-03 3.2e-03 3.2e-03 4.4e-03 3.1e-03 5.0e-03 4.9e-03 4.6e-03 5.1e-03 3.2e-03 LinDep: 1.3e-15* - Iter: 2 SS: 20 E: -11.53111514 -11.45096445 -11.45093197 -11.38217204 -11.38203571 -11.38106778 -11.37746103 -11.37083179 -11.36063704 -11.36050201 R: 6.2e-04 9.5e-04 8.5e-04 1.6e-03 1.0e-03 2.0e-03 1.9e-03 2.0e-03 2.1e-03 1.0e-03 LinDep: 2.4e-15* - Iter: 3 SS: 30 E: -11.53111599 -11.45096714 -11.45093395 -11.38218275 -11.38203916 -11.38108287 -11.37747432 -11.37084351 -11.36065689 -11.36050538 R: 1.7e-04 4.5e-04 3.7e-04 1.2e-03 5.9e-04 1.3e-03 1.2e-03 8.2e-04 1.8e-03 5.3e-04 LinDep: 2.2e-16* - Iter: 4 SS: 40 E: -11.53111604 -11.45096770 -11.45093432 -11.38219069 -11.38204083 -11.38109050 -11.37747994 -11.37084630 -11.36067746 -11.36050667 R: 5.0e-05 1.9e-04 1.5e-04 1.0e-03 4.4e-04 9.3e-04 7.5e-04 6.4e-04 1.9e-03 4.0e-04 LinDep: 1.1e-15* - Iter: 5 SS: 50 E: -11.53111605 -11.45096779 -11.45093437 -11.38219480 -11.38204163 -11.38109431 -11.37748226 -11.37084855 -11.36069666 -11.36050747 R: 1.4e-05 7.4e-05 5.0e-05 6.3e-04 2.8e-04 7.2e-04 5.2e-04 5.8e-04 1.6e-03 3.1e-04 LinDep: 5.1e-15* - Iter: 6 SS: 60 E: -11.53111605* -11.45096780 -11.45093438 -11.38219604 -11.38204187 -11.38109628 -11.37748326 -11.37084994 -11.36070576 -11.36050786 R: 4.0e-06* 2.5e-05 1.4e-05 3.0e-04 1.3e-04 4.3e-04 3.0e-04 3.7e-04 8.3e-04 1.9e-04 LinDep: 4.9e-15* - Iter: 7 SS: 70 E: -11.53111605* -11.45096780* -11.45093438* -11.38219630 -11.38204192 -11.38109693 -11.37748356 -11.37085041 -11.36070790 -11.36050798 R: 1.3e-06* 8.0e-06* 4.5e-06* 1.3e-04 5.2e-05 2.3e-04 1.5e-04 1.9e-04 3.8e-04 9.6e-05 LinDep: 9.3e-15* - Iter: 8 SS: 80 E: -11.53111605* -11.45096780* -11.45093438* -11.38219637 -11.38204192 -11.38109709 -11.37748363 -11.37085053 -11.36070834 -11.36050802 R: 4.9e-07* 3.1e-06* 1.9e-06* 8.8e-05 2.3e-05 1.0e-04 7.3e-05 9.6e-05 1.8e-04 7.5e-05 LinDep: 5.8e-15* - Iter: 9 SS: 90 E: -11.53111605* -11.45096780* -11.45093438* -11.38219641 -11.38204193 -11.38109712 -11.37748365 -11.37085056 -11.36070845 -11.36050807 R: 2.2e-07* 1.3e-06* 8.8e-07* 7.6e-05 1.1e-05 4.0e-05 4.8e-05 6.0e-05 9.2e-05 1.1e-04 LinDep: 1.1e-14* - Iter: 10 SS: 100 E: -11.53111605* -11.45096780* -11.45093438* -11.38219643 -11.38204193* -11.38109713 -11.37748366 -11.37085059 -11.36070847 -11.36050818 R: 1.1e-07* 5.0e-07* 3.6e-07* 4.9e-05 4.4e-06* 1.7e-05 5.4e-05 6.8e-05 4.2e-05 1.5e-04 LinDep: 9.1e-15* - Iter: 11 SS: 110 E: -11.53111605* -11.45096780* -11.45093438* -11.38219644 -11.38204193* -11.38109713* -11.37748368 -11.37085062 -11.36070848 -11.36050839 R: 3.8e-08* 2.5e-07* 1.6e-07* 3.3e-05 2.5e-06* 8.1e-06* 4.9e-05 7.5e-05 2.4e-05 2.4e-04 LinDep: 6.7e-15* - Iter: 12 SS: 120 E: -11.53111605* -11.45096780* -11.45093438* -11.38219645 -11.38204193* -11.38109713* -11.37748369 -11.37085064 -11.36070848 -11.36050915 R: 1.2e-08* 1.1e-07* 8.5e-08* 1.9e-05 1.4e-06* 3.2e-06* 2.5e-05 4.4e-05 1.6e-05 4.7e-04 LinDep: 4.9e-15* - Iter: 13 SS: 120 E: -11.53111605* -11.45096780* -11.45093438* -11.38219645* -11.38204193* -11.38109713* -11.37748369 -11.37085065 -11.36070848 -11.36051155 R: 4.7e-09* 6.8e-08* 6.4e-08* 8.1e-06* 7.0e-07* 1.5e-06* 1.5e-05 3.0e-05 1.2e-05 7.2e-04 LinDep: 2.2e-15* - Iter: 14 SS: 120 E: -11.53111605* -11.45096780* -11.45093438* -11.38219645* -11.38204193* -11.38109713* -11.37748369* -11.37085065 -11.36070848* -11.36051459 R: 1.6e-09* 6.5e-08* 6.5e-08* 2.5e-06* 3.1e-07* 8.5e-07* 9.1e-06* 1.9e-05 5.1e-06* 4.2e-04 LinDep: 1.2e-13* - Iter: 15 SS: 120 E: -11.53111605* -11.45096780* -11.45093438* -11.38219645* -11.38204193* -11.38109713* -11.37748369* -11.37085066* -11.36070848* -11.36051525 R: 2.4e-10* 6.7e-08* 6.7e-08* 1.1e-06* 1.5e-07* 4.1e-07* 2.1e-06* 4.6e-06* 2.6e-06* 2.2e-04 LinDep: 2.5e-13* - Iter: 16 SS: 120 E: -11.53111605* -11.45096780* -11.45093438* -11.38219645* -11.38204193* -11.38109713* -11.37748369* -11.37085066* -11.36070848* -11.36051543 R: 7.5e-11* 6.8e-08* 6.8e-08* 5.6e-07* 8.0e-08* 2.1e-07* 9.5e-07* 2.2e-06* 1.5e-06* 1.2e-04 LinDep: 2.0e-13* - Iter: 17 SS: 120 E: -11.53111605* -11.45096780* -11.45093438* -11.38219645* -11.38204193* -11.38109713* -11.37748369* -11.37085066* -11.36070848* -11.36051547 R: 3.2e-11* 6.5e-08* 6.5e-08* 2.7e-07* 4.8e-08* 1.1e-07* 5.4e-07* 1.3e-06* 8.6e-07* 5.9e-05 LinDep: 2.6e-12* - Iter: 18 SS: 120 E: -11.53111605* -11.45096780* -11.45093438* -11.38219645* -11.38204193* -11.38109713* -11.37748369* -11.37085066* -11.36070848* -11.36051548 R: 2.2e-11* 6.4e-08* 6.4e-08* 1.3e-07* 3.5e-08* 6.2e-08* 3.0e-07* 7.1e-07* 4.5e-07* 2.8e-05 LinDep: 4.8e-12* - Iter: 19 SS: 120 E: -11.53111605* -11.45096780* -11.45093438* -11.38219645* -11.38204193* -11.38109713* -11.37748369* -11.37085066* -11.36070848* -11.36051548 R: 2.2e-11* 6.1e-08* 6.1e-08* 7.0e-08* 3.4e-08* 3.7e-08* 1.4e-07* 3.4e-07* 2.4e-07* 1.3e-05 LinDep: 4.7e-12* - Iter: 20 SS: 120 E: -11.53111605* -11.45096780* -11.45093438* -11.38219645* -11.38204193* -11.38109713* -11.37748369* -11.37085066* -11.36070848* -11.36051548* R: 2.3e-11* 6.2e-08* 6.2e-08* 5.0e-08* 3.6e-08* 2.2e-08* 6.7e-08* 1.6e-07* 1.5e-07* 7.6e-06* LinDep: 3.8e-12* - Diagonalization time: 10.016591 seconds - Compute : 0.109121 seconds (36.58 k allocations: 127.582 MiB) + Solve CI with # variables: 4751 + Cache Hamiltonian: 0.465364 seconds (84.40 k allocations: 609.507 MiB) + Iter: 1 SS: 10 E: -11.53076461 -11.45058550 -11.45057768 -11.38182429 -11.38181166 -11.38032451 -11.37674424 -11.37045413 -11.37036674 -11.37034363 R: 1.3e-02 1.2e-02 1.2e-02 9.7e-03 1.0e-02 1.5e-02 1.5e-02 1.2e-02 1.2e-02 1.2e-02 LinDep: 2.0e-15* + Iter: 2 SS: 20 E: -11.53111115 -11.45092699 -11.45091081 -11.38206649 -11.38201811 -11.38092396 -11.37735045 -11.37078938 -11.37076633 -11.37075541 R: 1.6e-03 2.9e-03 2.3e-03 3.4e-03 1.8e-03 4.4e-03 4.4e-03 2.7e-03 3.5e-03 3.8e-03 LinDep: 8.9e-16* + Iter: 3 SS: 30 E: -11.53111566 -11.45096008 -11.45092935 -11.38214623 -11.38203156 -11.38102000 -11.37743959 -11.37083127 -11.37082909 -11.37081668 R: 2.6e-04 1.5e-03 1.2e-03 2.7e-03 1.1e-03 3.1e-03 2.6e-03 2.3e-03 2.6e-03 1.2e-03 LinDep: 3.1e-15* + Iter: 4 SS: 40 E: -11.53111582 -11.45096649 -11.45093362 -11.38217617 -11.38203678 -11.38106219 -11.37746526 -11.37086362 -11.37085510 -11.37082035 R: 7.4e-05 5.7e-04 4.3e-04 1.8e-03 7.9e-04 2.0e-03 1.3e-03 2.1e-03 1.6e-03 3.1e-04 LinDep: 1.3e-15* + Iter: 5 SS: 50 E: -11.53111583 -11.45096747 -11.45093415 -11.38219022 -11.38204013 -11.38108107 -11.37747300 -11.37088804 -11.37086783 -11.37082058 R: 2.4e-05 2.3e-04 1.6e-04 1.1e-03 5.9e-04 1.5e-03 8.8e-04 1.7e-03 1.1e-03 7.8e-05 LinDep: 8.9e-16* + Iter: 6 SS: 60 E: -11.53111583* -11.45096762 -11.45093422 -11.38219493 -11.38204144 -11.38109238 -11.37747623 -11.37090111 -11.37087327 -11.37082060 R: 6.8e-06* 9.1e-05 6.3e-05 5.4e-04 3.0e-04 1.0e-03 4.9e-04 9.6e-04 6.0e-04 3.9e-05 LinDep: 4.2e-15* + Iter: 7 SS: 70 E: -11.53111583* -11.45096764 -11.45093422 -11.38219569 -11.38204167 -11.38109503 -11.37747697 -11.37090424 -11.37087428 -11.37082061 R: 1.8e-06* 2.2e-05 1.9e-05 1.7e-04 1.0e-04 2.9e-04 1.9e-04 4.6e-04 2.1e-04 1.5e-05 LinDep: 2.4e-15* + Iter: 8 SS: 80 E: -11.53111583* -11.45096764* -11.45093423* -11.38219576 -11.38204170 -11.38109530 -11.37747705 -11.37090475 -11.37087439 -11.37082061* R: 7.5e-07* 5.5e-06* 6.1e-06* 5.6e-05 4.4e-05 1.5e-04 6.1e-05 1.5e-04 7.2e-05 7.1e-06* LinDep: 2.7e-15* + Iter: 9 SS: 90 E: -11.53111583* -11.45096764* -11.45093423* -11.38219577 -11.38204171 -11.38109537 -11.37747706 -11.37090481 -11.37087440 -11.37082061* R: 2.4e-07* 1.8e-06* 2.2e-06* 2.2e-05 2.1e-05 6.7e-05 3.2e-05 7.1e-05 2.9e-05 4.8e-06* LinDep: 3.8e-15* + Iter: 10 SS: 100 E: -11.53111583* -11.45096764* -11.45093423* -11.38219577* -11.38204171* -11.38109538 -11.37747706 -11.37090483 -11.37087441 -11.37082061* R: 7.1e-08* 5.8e-07* 6.1e-07* 9.2e-06* 6.2e-06* 2.5e-05 1.6e-05 3.8e-05 1.3e-05 2.7e-06* LinDep: 8.0e-15* + Iter: 11 SS: 110 E: -11.53111583* -11.45096764* -11.45093423* -11.38219577* -11.38204171* -11.38109539* -11.37747706* -11.37090483 -11.37087441* -11.37082061* R: 2.4e-08* 2.7e-07* 2.5e-07* 5.4e-06* 3.4e-06* 9.2e-06* 8.6e-06* 2.2e-05 7.5e-06* 1.2e-06* LinDep: 1.4e-14* + Iter: 12 SS: 120 E: -11.53111583* -11.45096764* -11.45093423* -11.38219577* -11.38204171* -11.38109539* -11.37747706* -11.37090483* -11.37087441* -11.37082061* R: 8.1e-09* 9.8e-08* 9.6e-08* 2.6e-06* 1.6e-06* 4.3e-06* 3.3e-06* 7.8e-06* 3.7e-06* 6.2e-07* LinDep: 1.9e-14* + Diagonalization time: 2.678608 seconds + Compute : 0.065275 seconds (46.45 k allocations: 100.412 MiB) Root Energy S2 - 1 -11.53111605 0.00000007 - 2 -11.45096780 2.00000007 - 3 -11.45093438 2.00000005 - 4 -11.38219645 2.00000054 - 5 -11.38204193 2.00000008 - 6 -11.38109713 0.00000617 - 7 -11.37748369 0.00005877 - 8 -11.37085066 3.97065319 - 9 -11.36070848 2.00000073 - 10 -11.36051548 2.00124262 + 1 -11.53111583 0.00000010 + 2 -11.45096764 2.00000005 + 3 -11.45093423 2.00000004 + 4 -11.38219577 2.00000019 + 5 -11.38204171 2.00000004 + 6 -11.38109539 0.00000146 + 7 -11.37747706 0.00000120 + 8 -11.37090483 0.00181120 + 9 -11.37087441 2.00000116 + 10 -11.37082061 5.99819311 ==================================================================| - E(Reference): -11.53109739 -11.45094024 -11.45090922 -11.38211845 -11.38201127 -11.38099177 -11.37739186 -11.37075539 -11.36055826 -11.36047656 - E(PT2): -11.53111457 -11.45096271 -11.45093034 -11.38216956 -11.38203422 -11.38106914 -11.37746341 -11.37082051 -11.36063518 -11.36050099 - E(BST): -11.53111605 -11.45096780 -11.45093438 -11.38219645 -11.38204193 -11.38109713 -11.37748369 -11.37085066 -11.36070848 -11.36051548 + E(Reference): -11.53076461 -11.45058549 -11.45057767 -11.38182413 -11.38181149 -11.38032448 -11.37674422 -11.37045412 -11.37036674 -11.37034361 + E(PT2): -11.53111423 -11.45091777 -11.45093019 -11.38204284 -11.38206365 -11.38098561 -11.37739734 -11.37079085 -11.37077084 -11.37076232 + E(BST): -11.53111583 -11.45096764 -11.45093423 -11.38219577 -11.38204171 -11.38109539 -11.37747706 -11.37090483 -11.37087441 -11.37082061 @@ -204,222 +188,120 @@ OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{Tuc =================================================================== BST Iteration: 2 epsilon: 0.00100000 =================================================================== - Ref state compressed from: 5475 → 1110 (thresh_var = 1.0e-03) - Compute zeroth-order energy: 0.279274 seconds (199.92 k allocations: 121.813 MiB) - Compute : 0.010060 seconds (34.88 k allocations: 11.835 MiB) - Root Energy S2 - 1 -11.53111519 0.00000107 - 2 -11.45096640 2.00000035 - 3 -11.45093294 2.00000031 - 4 -11.38219310 2.00000068 - 5 -11.38203858 2.00000016 - 6 -11.38109421 0.00001041 - 7 -11.37748084 0.00006410 - 8 -11.37084853 3.97059979 - 9 -11.36070534 2.00000103 - 10 -11.36051240 2.00124299 - - In build_compressed_1st_order_state - Setup threaded jobs: 0.000027 seconds (177 allocations: 10.094 KiB) - Number of tasks: 31 - Compute matrix-vector: 1.351706 seconds (533.56 k allocations: 1.272 GiB) - Now collect thread results : 0.000011 seconds (68 allocations: 2.234 KiB) - Compressing final σ vector: - Iter: 1 12946 → 12906 - Iter: 2 12906 → 12906 - Compute Compressed FOIS: 1.370814 seconds 1.38e+00 Gb - Total time spent building FOIS: 1.370814 seconds - - Compute PT1 wavefunction. Reference space dim: 1110 - - |...................................BST-PT2............................................ - Length of input FOIS: 12906 - Compute : 0.787918 seconds 6.38e-01 Gb - Compute : 0.009615 seconds 1.40e-02 Gb - State 1: E(PT2) corr: -0.00000081 - State 2: E(PT2) corr: -0.00000136 - State 3: E(PT2) corr: -0.00000136 - State 4: E(PT2) corr: -0.00000359 - State 5: E(PT2) corr: -0.00000303 - State 6: E(PT2) corr: -0.00000321 - State 7: E(PT2) corr: -0.00000333 - State 8: E(PT2) corr: 0.00000059 - State 9: E(PT2) corr: -0.00000357 - State 10: E(PT2) corr: -0.00004345 - Root E(0) E(2) - 1 -11.53111519 -11.53111601 - 2 -11.45096640 -11.45096776 - 3 -11.45093294 -11.45093430 - 4 -11.38219310 -11.38219669 - 5 -11.38203858 -11.38204161 - 6 -11.38109421 -11.38109742 - 7 -11.37748084 -11.37748417 - 8 -11.37084853 -11.37084794 - 9 -11.36070534 -11.36070891 - 10 -11.36051240 -11.36055585 - ......................................................................................| - Total time spent building PT1: 1.083256 seconds - FOIS compressed from: 12906 → 12866 (thresh_foi = 1.0e-05) - - Variational space increased from: 1110 → 5803 (thresh_pt = 1.0e-04) - Add new space to variational space: 0.276561 seconds - |== BST CI ======================================================== - Solve CI with # variables: 5803 - Cache Hamiltonian: 1.049568 seconds (104.23 k allocations: 989.120 MiB) - Iter: 1 SS: 10 E: -11.53111606 -11.45096784 -11.45093439 -11.38219657 -11.38204194 -11.38109741 -11.37748395 -11.37085076 -11.36070879 -11.36051559 R: 9.5e-05 1.4e-04 1.2e-04 3.1e-04 1.3e-04 2.7e-04 3.1e-04 2.6e-04 4.0e-04 1.2e-02 LinDep: 1.2e-15* - Iter: 2 SS: 20 E: -11.53111607 -11.45096788 -11.45093442 -11.38219687 -11.38204198 -11.38109757 -11.37748419 -11.37085097 -11.36114505 -11.36070913 R: 1.4e-05 3.4e-05 3.0e-05 8.6e-05 3.3e-05 5.9e-05 9.3e-05 1.1e-04 4.2e-03 9.9e-05 LinDep: 6.7e-16* - Iter: 3 SS: 30 E: -11.53111607* -11.45096788 -11.45093442 -11.38219689 -11.38204198 -11.38109758 -11.37748422 -11.37085101 -11.36124269 -11.36070916 R: 4.5e-06* 1.4e-05 1.1e-05 6.0e-05 1.2e-05 2.2e-05 5.0e-05 6.4e-05 4.3e-03 4.1e-05 LinDep: 1.6e-15* - Iter: 4 SS: 40 E: -11.53111607* -11.45096788* -11.45093443* -11.38219694 -11.38204198* -11.38109758 -11.37748424 -11.37085104 -11.36177538 -11.36070917 R: 1.6e-06* 6.2e-06* 4.3e-06* 8.2e-05 8.0e-06* 1.2e-05 6.5e-05 9.3e-05 1.3e-02 3.3e-05 LinDep: 3.1e-15* - Iter: 5 SS: 50 E: -11.53111607* -11.45096788* -11.45093443* -11.38219698 -11.38204198* -11.38109758* -11.37748428 -11.37085116 -11.36665715 -11.36070917 R: 5.2e-07* 2.6e-06* 2.2e-06* 7.5e-05 6.2e-06* 5.6e-06* 9.0e-05 1.8e-04 3.0e-02 3.5e-05 LinDep: 4.4e-15* - Iter: 6 SS: 60 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701 -11.38204198* -11.38109758* -11.37748432 -11.37085151 -11.36968361 -11.36732144 R: 1.7e-07* 1.0e-06* 7.8e-07* 4.0e-05 3.2e-06* 3.0e-06* 7.7e-05 3.1e-04 1.4e-02 2.6e-02 LinDep: 6.1e-15* - Iter: 7 SS: 70 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701 -11.38204198* -11.38109758* -11.37748435 -11.37085247 -11.37048227 -11.36968827 R: 5.4e-08* 5.2e-07* 2.9e-07* 2.6e-05 2.0e-06* 1.8e-06* 5.4e-05 5.1e-04 9.2e-03 1.5e-02 LinDep: 4.3e-15* - Iter: 8 SS: 80 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701 -11.38204198* -11.38109758* -11.37748436 -11.37085587 -11.37073236 -11.37051074 R: 1.8e-08* 2.8e-07* 1.4e-07* 1.0e-05 1.2e-06* 1.3e-06* 3.3e-05 9.9e-04 3.7e-03 8.3e-03 LinDep: 4.1e-15* - Iter: 9 SS: 90 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701* -11.38204198* -11.38109758* -11.37748436 -11.37086359 -11.37076963 -11.37072009 R: 5.2e-09* 1.2e-07* 7.0e-08* 4.3e-06* 7.6e-07* 9.8e-07* 1.4e-05 1.0e-03 1.5e-03 3.4e-03 LinDep: 5.6e-15* - Iter: 10 SS: 100 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701* -11.38204198* -11.38109758* -11.37748436* -11.37086747 -11.37077796 -11.37075076 R: 1.6e-09* 4.9e-08* 3.2e-08* 2.3e-06* 4.7e-07* 7.6e-07* 5.9e-06* 5.9e-04 8.4e-04 1.4e-03 LinDep: 6.4e-15* - Iter: 11 SS: 110 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701* -11.38204198* -11.38109758* -11.37748436* -11.37086934 -11.37078066 -11.37076082 R: 4.9e-10* 2.7e-08* 1.9e-08* 1.0e-06* 2.5e-07* 4.6e-07* 1.9e-06* 2.1e-04 3.7e-04 4.7e-04 LinDep: 1.0e-14* - Iter: 12 SS: 120 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701* -11.38204198* -11.38109758* -11.37748436* -11.37086949 -11.37078125 -11.37076152 R: 1.6e-10* 2.2e-08* 2.1e-08* 4.9e-07* 1.2e-07* 2.0e-07* 8.7e-07* 9.8e-05 1.8e-04 2.2e-04 LinDep: 1.4e-14* - Iter: 13 SS: 120 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701* -11.38204198* -11.38109758* -11.37748436* -11.37086952 -11.37078137 -11.37076170 R: 5.1e-11* 2.6e-08* 2.6e-08* 2.0e-07* 7.7e-08* 8.9e-08* 3.8e-07* 4.1e-05 7.3e-05 9.0e-05 LinDep: 1.2e-14* - Iter: 14 SS: 120 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701* -11.38204198* -11.38109758* -11.37748436* -11.37086953 -11.37078139 -11.37076172 R: 2.3e-11* 2.7e-08* 2.7e-08* 8.1e-08* 4.6e-08* 4.2e-08* 1.4e-07* 1.4e-05 3.0e-05 3.1e-05 LinDep: 1.1e-12* - Iter: 15 SS: 120 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701* -11.38204198* -11.38109758* -11.37748436* -11.37086953* -11.37078140 -11.37076172 R: 1.8e-11* 2.5e-08* 2.5e-08* 4.3e-08* 2.3e-08* 2.4e-08* 6.1e-08* 6.1e-06* 1.5e-05 1.4e-05 LinDep: 1.6e-13* - Iter: 16 SS: 120 E: -11.53111607* -11.45096788* -11.45093443* -11.38219701* -11.38204198* -11.38109758* -11.37748436* -11.37086953* -11.37078140* -11.37076173* R: 1.8e-11* 2.2e-08* 2.2e-08* 1.7e-08* 1.1e-08* 1.5e-08* 1.7e-08* 2.0e-06* 5.7e-06* 4.5e-06* LinDep: 1.7e-13* - Diagonalization time: 7.541035 seconds - Compute : 0.098140 seconds (48.94 k allocations: 142.945 MiB) - Root Energy S2 - 1 -11.53111607 0.00000005 - 2 -11.45096788 2.00000006 - 3 -11.45093443 2.00000003 - 4 -11.38219701 2.00000030 - 5 -11.38204198 2.00000006 - 6 -11.38109758 0.00000344 - 7 -11.37748436 0.00000890 - 8 -11.37086953 1.48509478 - 9 -11.37078140 2.11277018 - 10 -11.37076173 4.40298019 - ==================================================================| - E(Reference): -11.53111519 -11.45096640 -11.45093294 -11.38219310 -11.38203858 -11.38109421 -11.37748084 -11.37084853 -11.36070534 -11.36051240 - E(PT2): -11.53111601 -11.45096776 -11.45093430 -11.38219669 -11.38204161 -11.38109742 -11.37748417 -11.37084794 -11.36070891 -11.36055585 - E(BST): -11.53111607 -11.45096788 -11.45093443 -11.38219701 -11.38204198 -11.38109758 -11.37748436 -11.37086953 -11.37078140 -11.37076173 - - - - - =================================================================== - BST Iteration: 3 epsilon: 0.00100000 - =================================================================== - Ref state compressed from: 5803 → 1012 (thresh_var = 1.0e-03) - Compute zeroth-order energy: 0.254908 seconds (244.32 k allocations: 119.566 MiB) - Compute : 0.012148 seconds (43.76 k allocations: 11.489 MiB) + Ref state compressed from: 4751 → 975 (thresh_var = 1.0e-03) + Compute zeroth-order energy: 0.244879 seconds (247.03 k allocations: 114.336 MiB) + Compute : 0.013645 seconds (43.35 k allocations: 10.867 MiB) Root Energy S2 - 1 -11.53111529 0.00000094 - 2 -11.45096640 2.00000023 - 3 -11.45093295 2.00000020 - 4 -11.38219428 2.00000037 - 5 -11.38203893 2.00000011 - 6 -11.38109482 0.00000575 - 7 -11.37748134 0.00001236 - 8 -11.37086735 1.48509442 - 9 -11.37077896 2.11276982 - 10 -11.37075913 4.40297794 + 1 -11.53111519 0.00000097 + 2 -11.45096613 2.00000022 + 3 -11.45093273 2.00000021 + 4 -11.38219309 2.00000022 + 5 -11.38203866 2.00000008 + 6 -11.38109252 0.00000292 + 7 -11.37747410 0.00000378 + 8 -11.37090246 0.00181542 + 9 -11.37087153 2.00000220 + 10 -11.37081781 5.99818993 In build_compressed_1st_order_state - Setup threaded jobs: 0.000037 seconds (247 allocations: 13.250 KiB) + Setup threaded jobs: 0.000035 seconds (247 allocations: 13.250 KiB) Number of tasks: 35 - Compute matrix-vector: 1.646051 seconds (662.51 k allocations: 1.276 GiB, 20.71% gc time) - Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compute matrix-vector: 2.002361 seconds (870.99 k allocations: 1.257 GiB, 22.81% gc time, 3.88% compilation time) + Now collect thread results : 0.000013 seconds (76 allocations: 2.359 KiB) Compressing final σ vector: - Iter: 1 12709 → 12709 - Compute Compressed FOIS: 1.656329 seconds 1.38e+00 Gb - Total time spent building FOIS: 1.656329 seconds + Iter: 1 12165 → 12165 + Compute Compressed FOIS: 2.016066 seconds 1.36e+00 Gb + Total time spent building FOIS: 2.016066 seconds - Compute PT1 wavefunction. Reference space dim: 1012 + Compute PT1 wavefunction. Reference space dim: 975 |...................................BST-PT2............................................ - Length of input FOIS: 12709 - Compute : 0.633665 seconds 6.05e-01 Gb - Compute : 0.004388 seconds 1.39e-02 Gb - State 1: E(PT2) corr: -0.00000073 - State 2: E(PT2) corr: -0.00000136 - State 3: E(PT2) corr: -0.00000136 - State 4: E(PT2) corr: -0.00000254 - State 5: E(PT2) corr: -0.00000273 - State 6: E(PT2) corr: -0.00000275 - State 7: E(PT2) corr: -0.00000299 - State 8: E(PT2) corr: -0.00000687 - State 9: E(PT2) corr: -0.00002867 - State 10: E(PT2) corr: -0.00002623 + Length of input FOIS: 12165 + Compute : 0.674613 seconds 6.04e-01 Gb + Compute : 0.004290 seconds 1.35e-02 Gb + State 1: E(PT2) corr: -0.00000083 + State 2: E(PT2) corr: -0.00000161 + State 3: E(PT2) corr: -0.00000156 + State 4: E(PT2) corr: -0.00000357 + State 5: E(PT2) corr: -0.00000295 + State 6: E(PT2) corr: -0.00000368 + State 7: E(PT2) corr: -0.00000369 + State 8: E(PT2) corr: -0.00000490 + State 9: E(PT2) corr: -0.00000648 + State 10: E(PT2) corr: -0.00000357 Root E(0) E(2) - 1 -11.53111529 -11.53111601 - 2 -11.45096640 -11.45096776 - 3 -11.45093295 -11.45093431 - 4 -11.38219428 -11.38219682 - 5 -11.38203893 -11.38204166 - 6 -11.38109482 -11.38109757 - 7 -11.37748134 -11.37748433 - 8 -11.37086735 -11.37087422 - 9 -11.37077896 -11.37080763 - 10 -11.37075913 -11.37078536 + 1 -11.53111519 -11.53111601 + 2 -11.45096613 -11.45096774 + 3 -11.45093273 -11.45093428 + 4 -11.38219309 -11.38219666 + 5 -11.38203866 -11.38204160 + 6 -11.38109252 -11.38109620 + 7 -11.37747410 -11.37747780 + 8 -11.37090246 -11.37090736 + 9 -11.37087153 -11.37087801 + 10 -11.37081781 -11.37082138 ......................................................................................| - Total time spent building PT1: 0.917899 seconds - FOIS compressed from: 12709 → 12601 (thresh_foi = 1.0e-05) + Total time spent building PT1: 0.972319 seconds + FOIS compressed from: 12165 → 12057 (thresh_foi = 1.0e-05) - Variational space increased from: 1012 → 5602 (thresh_pt = 1.0e-04) - Add new space to variational space: 0.020879 seconds + Variational space increased from: 975 → 5413 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.023525 seconds |== BST CI ======================================================== - Solve CI with # variables: 5602 - Cache Hamiltonian: 0.791549 seconds (107.26 k allocations: 870.519 MiB, 23.21% gc time) - Iter: 1 SS: 10 E: -11.53111607 -11.45096788 -11.45093443 -11.38219703 -11.38204198 -11.38109771 -11.37748446 -11.37087302 -11.37079817 -11.37077623 R: 4.9e-05 7.0e-05 6.5e-05 1.1e-04 7.1e-05 1.1e-04 1.4e-04 6.1e-04 1.2e-03 1.1e-03 LinDep: 2.4e-15* - Iter: 2 SS: 20 E: -11.53111607* -11.45096789 -11.45093443 -11.38219706 -11.38204199 -11.38109773 -11.37748452 -11.37087408 -11.37080225 -11.37077935 R: 7.2e-06* 1.6e-05 1.3e-05 3.0e-05 1.8e-05 3.0e-05 7.7e-05 1.9e-04 3.7e-04 3.3e-04 LinDep: 2.2e-16* - Iter: 3 SS: 30 E: -11.53111607* -11.45096789* -11.45093443* -11.38219706 -11.38204199* -11.38109773 -11.37748454 -11.37087418 -11.37080261 -11.37077964 R: 1.7e-06* 5.5e-06* 4.5e-06* 1.0e-05 5.7e-06* 1.0e-05 3.3e-05 7.1e-05 1.3e-04 1.2e-04 LinDep: 1.1e-15* - Iter: 4 SS: 40 E: -11.53111607* -11.45096789* -11.45093443* -11.38219706* -11.38204199* -11.38109773* -11.37748454* -11.37087419 -11.37080267 -11.37077968 R: 4.7e-07* 2.5e-06* 2.1e-06* 6.2e-06* 3.4e-06* 4.6e-06* 9.9e-06* 3.4e-05 6.9e-05 5.9e-05 LinDep: 6.7e-16* - Iter: 5 SS: 50 E: -11.53111607* -11.45096789* -11.45093443* -11.38219706* -11.38204199* -11.38109773* -11.37748455* -11.37087419 -11.37080269 -11.37077969 R: 1.4e-07* 8.2e-07* 8.0e-07* 2.7e-06* 1.6e-06* 2.0e-06* 7.0e-06* 1.9e-05 3.8e-05 3.2e-05 LinDep: 0.0e+00* - Iter: 6 SS: 60 E: -11.53111607* -11.45096789* -11.45093443* -11.38219706* -11.38204199* -11.38109774* -11.37748455* -11.37087420* -11.37080269 -11.37077970 R: 4.6e-08* 2.9e-07* 2.9e-07* 1.4e-06* 7.2e-07* 1.1e-06* 4.5e-06* 8.9e-06* 1.6e-05 1.5e-05 LinDep: 2.2e-16* - Iter: 7 SS: 70 E: -11.53111607* -11.45096789* -11.45093443* -11.38219706* -11.38204199* -11.38109774* -11.37748455* -11.37087420* -11.37080269* -11.37077970* R: 1.6e-08* 1.1e-07* 1.2e-07* 9.5e-07* 3.8e-07* 6.8e-07* 2.0e-06* 3.9e-06* 7.0e-06* 5.6e-06* LinDep: 2.7e-15* - Diagonalization time: 3.003837 seconds - Compute : 0.081192 seconds (49.45 k allocations: 131.532 MiB) + Solve CI with # variables: 5413 + Cache Hamiltonian: 0.737528 seconds (104.32 k allocations: 814.308 MiB, 18.75% gc time) + Iter: 1 SS: 10 E: -11.53111587 -11.45096768 -11.45093427 -11.38219592 -11.38204177 -11.38109566 -11.37747740 -11.37090557 -11.37087532 -11.37082090 R: 2.7e-04 2.7e-04 2.4e-04 4.4e-04 2.1e-04 5.3e-04 4.6e-04 8.1e-04 8.7e-04 4.7e-04 LinDep: 3.6e-15* + Iter: 2 SS: 20 E: -11.53111604 -11.45096784 -11.45093439 -11.38219645 -11.38204189 -11.38109629 -11.37747791 -11.37090728 -11.37087749 -11.37082150 R: 8.9e-05 8.6e-05 7.1e-05 2.1e-04 8.9e-05 1.4e-04 1.3e-04 2.4e-04 3.0e-04 1.4e-04 LinDep: 1.3e-15* + Iter: 3 SS: 30 E: -11.53111606 -11.45096786 -11.45093440 -11.38219670 -11.38204192 -11.38109635 -11.37747795 -11.37090744 -11.37087783 -11.37082156 R: 1.6e-05 5.4e-05 3.3e-05 2.2e-04 6.4e-05 6.6e-05 4.7e-05 9.0e-05 2.0e-04 5.2e-05 LinDep: 0.0e+00* + Iter: 4 SS: 40 E: -11.53111606* -11.45096787 -11.45093440 -11.38219689 -11.38204194 -11.38109636 -11.37747796 -11.37090747 -11.37087801 -11.37082157 R: 2.3e-06* 2.0e-05 1.2e-05 9.7e-05 3.8e-05 3.3e-05 2.1e-05 4.7e-05 1.1e-04 2.6e-05 LinDep: 6.7e-15* + Iter: 5 SS: 50 E: -11.53111606* -11.45096787* -11.45093441* -11.38219691 -11.38204194 -11.38109636 -11.37747796 -11.37090747 -11.37087805 -11.37082157 R: 6.5e-07* 5.6e-06* 3.6e-06* 3.4e-05 2.0e-05 1.4e-05 1.0e-05 2.8e-05 4.6e-05 1.3e-05 LinDep: 3.1e-15* + Iter: 6 SS: 60 E: -11.53111606* -11.45096787* -11.45093441* -11.38219692 -11.38204194 -11.38109637* -11.37747796* -11.37090748 -11.37087806 -11.37082157* R: 2.6e-07* 2.1e-06* 1.3e-06* 1.5e-05 1.0e-05 8.6e-06* 7.2e-06* 1.7e-05 2.3e-05 7.2e-06* LinDep: 5.1e-15* + Iter: 7 SS: 70 E: -11.53111606* -11.45096787* -11.45093441* -11.38219692 -11.38204194* -11.38109637* -11.37747796* -11.37090748 -11.37087806 -11.37082157* R: 1.0e-07* 1.0e-06* 5.8e-07* 1.0e-05 5.2e-06* 5.6e-06* 5.3e-06* 1.1e-05 1.6e-05 4.1e-06* LinDep: 2.2e-16* + Iter: 8 SS: 80 E: -11.53111606* -11.45096787* -11.45093441* -11.38219692* -11.38204194* -11.38109637* -11.37747796* -11.37090748* -11.37087806 -11.37082157* R: 3.9e-08* 4.2e-07* 3.6e-07* 6.8e-06* 3.4e-06* 4.1e-06* 3.9e-06* 7.3e-06* 1.2e-05 2.1e-06* LinDep: 1.3e-15* + Iter: 9 SS: 90 E: -11.53111606* -11.45096787* -11.45093441* -11.38219692* -11.38204194* -11.38109637* -11.37747796* -11.37090748* -11.37087806* -11.37082157* R: 1.6e-08* 1.7e-07* 2.0e-07* 4.5e-06* 2.5e-06* 3.3e-06* 2.3e-06* 4.7e-06* 7.8e-06* 1.1e-06* LinDep: 1.0e-15* + Diagonalization time: 2.949781 seconds + Compute : 0.073353 seconds (48.87 k allocations: 123.400 MiB) Root Energy S2 - 1 -11.53111607 0.00000004 - 2 -11.45096789 2.00000005 - 3 -11.45093443 2.00000003 - 4 -11.38219706 2.00000027 - 5 -11.38204199 2.00000005 - 6 -11.38109774 0.00000337 - 7 -11.37748455 0.00000509 - 8 -11.37087420 1.05054808 - 9 -11.37080269 2.01791485 - 10 -11.37077970 4.93236476 + 1 -11.53111606 0.00000007 + 2 -11.45096787 2.00000004 + 3 -11.45093441 2.00000003 + 4 -11.38219692 2.00000006 + 5 -11.38204194 2.00000003 + 6 -11.38109637 0.00000219 + 7 -11.37747796 0.00000122 + 8 -11.37090748 0.00005827 + 9 -11.37087806 1.99999904 + 10 -11.37082157 5.99994664 ==================================================================| - E(Reference): -11.53111529 -11.45096640 -11.45093295 -11.38219428 -11.38203893 -11.38109482 -11.37748134 -11.37086735 -11.37077896 -11.37075913 - E(PT2): -11.53111601 -11.45096776 -11.45093431 -11.38219682 -11.38204166 -11.38109757 -11.37748433 -11.37087422 -11.37080763 -11.37078536 - E(BST): -11.53111607 -11.45096789 -11.45093443 -11.38219706 -11.38204199 -11.38109774 -11.37748455 -11.37087420 -11.37080269 -11.37077970 + E(Reference): -11.53111519 -11.45096613 -11.45093273 -11.38219309 -11.38203866 -11.38109252 -11.37747410 -11.37090246 -11.37087153 -11.37081781 + E(PT2): -11.53111601 -11.45096774 -11.45093428 -11.38219666 -11.38204160 -11.38109620 -11.37747780 -11.37090736 -11.37087801 -11.37082138 + E(BST): -11.53111606 -11.45096787 -11.45093441 -11.38219692 -11.38204194 -11.38109637 -11.37747796 -11.37090748 -11.37087806 -11.37082157 -*Converged E(Ref): -11.53111529 -11.45096640 -11.45093295 -11.38219428 -11.38203893 -11.38109482 -11.37748134 -11.37086735 -11.37077896 -11.37075913 -*Converged E(BST): -11.53111607 -11.45096789 -11.45093443 -11.38219706 -11.38204199 -11.38109774 -11.37748455 -11.37087420 -11.37080269 -11.37077970 +*Converged E(Ref): -11.53111519 -11.45096613 -11.45093273 -11.38219309 -11.38203866 -11.38109252 -11.37747410 -11.37090246 -11.37087153 -11.37081781 +*Converged E(BST): -11.53111606 -11.45096787 -11.45093441 -11.38219692 -11.38204194 -11.38109637 -11.37747796 -11.37090748 -11.37087806 -11.37082157 Energies per BST iteration: Projected Energies: - Iter: 1 -11.53109739 -11.45094024 -11.45090922 -11.38211845 -11.38201127 -11.38099177 -11.37739186 -11.37075539 -11.36055826 -11.36047656 Dim: 271 - Iter: 2 -11.53111519 -11.45096640 -11.45093294 -11.38219310 -11.38203858 -11.38109421 -11.37748084 -11.37084853 -11.36070534 -11.36051240 Dim: 1110 - Iter: 3 -11.53111529 -11.45096640 -11.45093295 -11.38219428 -11.38203893 -11.38109482 -11.37748134 -11.37086735 -11.37077896 -11.37075913 Dim: 1012 + Iter: 1 -11.53076461 -11.45058549 -11.45057767 -11.38182413 -11.38181149 -11.38032448 -11.37674422 -11.37045412 -11.37036674 -11.37034361 Dim: 36 + Iter: 2 -11.53111519 -11.45096613 -11.45093273 -11.38219309 -11.38203866 -11.38109252 -11.37747410 -11.37090246 -11.37087153 -11.37081781 Dim: 975 Variational Energies: - Iter: 1 -11.53111605 -11.45096780 -11.45093438 -11.38219645 -11.38204193 -11.38109713 -11.37748369 -11.37085066 -11.36070848 -11.36051548 Dim: 5475 - Iter: 2 -11.53111607 -11.45096788 -11.45093443 -11.38219701 -11.38204198 -11.38109758 -11.37748436 -11.37086953 -11.37078140 -11.37076173 Dim: 5803 - Iter: 3 -11.53111607 -11.45096789 -11.45093443 -11.38219706 -11.38204199 -11.38109774 -11.37748455 -11.37087420 -11.37080269 -11.37077970 Dim: 5602 + Iter: 1 -11.53111583 -11.45096764 -11.45093423 -11.38219577 -11.38204171 -11.38109539 -11.37747706 -11.37090483 -11.37087441 -11.37082061 Dim: 4751 + Iter: 2 -11.53111606 -11.45096787 -11.45093441 -11.38219692 -11.38204194 -11.38109637 -11.37747796 -11.37090748 -11.37087806 -11.37082157 Dim: 5413 ───────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── - Tot / % measured: 31.1s / 97.6% 14.8GiB / 97.6% + Tot / % measured: 27.7s / 94.6% 9.26GiB / 97.2% Section ncalls time %tot avg alloc %tot avg ───────────────────────────────────────────────────────────────────────── - CI big 3 23.4s 77.1% 7.80s 9.21GiB 63.7% 3.07GiB - FOIS 3 3.80s 12.5% 1.27s 3.25GiB 22.5% 1.08GiB - PT1 3 2.79s 9.2% 930ms 1.90GiB 13.1% 647MiB - add 3 274ms 0.9% 91.4ms 22.8MiB 0.2% 7.62MiB - compress 6 70.9ms 0.2% 11.8ms 39.0MiB 0.3% 6.49MiB - S2 3 26.1ms 0.1% 8.69ms 26.9MiB 0.2% 8.96MiB - project 3 4.31ms 0.0% 1.44ms 5.59MiB 0.0% 1.86MiB - s2 extension 3 6.78μs 0.0% 2.26μs 0.00B 0.0% 0.00B + FOIS 2 17.1s 65.3% 8.57s 3.81GiB 42.4% 1.91GiB + CI big 2 6.99s 26.6% 3.49s 4.17GiB 46.4% 2.09GiB + PT1 2 1.68s 6.4% 842ms 0.93GiB 10.4% 477MiB + add 2 359ms 1.4% 179ms 41.3MiB 0.4% 20.6MiB + compress 4 43.7ms 0.2% 10.9ms 23.6MiB 0.3% 5.90MiB + S2 2 21.2ms 0.1% 10.6ms 12.9MiB 0.1% 6.43MiB + project 2 1.48ms 0.0% 740μs 2.74MiB 0.0% 1.37MiB + s2 extension 2 8.04μs 0.0% 4.02μs 0.00B 0.0% 0.00B ───────────────────────────────────────────────────────────────────────── ==================================================================| max_iter : 200 @@ -442,115 +324,112 @@ OrderedCollections.OrderedDict{FockConfig{2}, OrderedCollections.OrderedDict{Tuc =================================================================== BST Iteration: 1 epsilon: 0.00050000 =================================================================== - Ref state compressed from: 5602 → 2056 (thresh_var = 5.0e-04) - Compute zeroth-order energy: 0.418879 seconds (261.18 k allocations: 225.249 MiB) - Compute : 0.031585 seconds (46.68 k allocations: 26.422 MiB) + Ref state compressed from: 5413 → 2054 (thresh_var = 5.0e-04) + Compute zeroth-order energy: 0.371519 seconds (258.86 k allocations: 220.677 MiB) + Compute : 0.022749 seconds (46.67 k allocations: 26.378 MiB) Root Energy S2 - 1 -11.53111576 0.00000021 - 2 -11.45096752 2.00000009 - 3 -11.45093405 2.00000008 - 4 -11.38219644 2.00000030 - 5 -11.38204138 2.00000007 - 6 -11.38109695 0.00000454 - 7 -11.37748390 0.00000560 - 8 -11.37087345 1.05054790 - 9 -11.37080189 2.01791431 - 10 -11.37077895 4.93236437 + 1 -11.53111575 0.00000024 + 2 -11.45096751 2.00000008 + 3 -11.45093402 2.00000007 + 4 -11.38219629 2.00000010 + 5 -11.38204134 2.00000005 + 6 -11.38109559 0.00000342 + 7 -11.37747732 0.00000167 + 8 -11.37090667 0.00005963 + 9 -11.37087726 1.99999938 + 10 -11.37082089 5.99994533 In build_compressed_1st_order_state Setup threaded jobs: 0.000037 seconds (247 allocations: 13.250 KiB) Number of tasks: 35 - Compute matrix-vector: 2.525510 seconds (692.54 k allocations: 1.884 GiB, 12.01% gc time) - Now collect thread results : 0.000011 seconds (76 allocations: 2.359 KiB) + Compute matrix-vector: 2.597835 seconds (817.92 k allocations: 1.886 GiB, 12.30% gc time, 1.84% compilation time) + Now collect thread results : 0.000012 seconds (76 allocations: 2.359 KiB) Compressing final σ vector: - Iter: 1 21432 → 21432 - Compute Compressed FOIS: 2.544475 seconds 2.03e+00 Gb - Total time spent building FOIS: 2.544475 seconds + Iter: 1 20556 → 20468 + Iter: 2 20468 → 20468 + Compute Compressed FOIS: 2.658118 seconds 2.05e+00 Gb + Total time spent building FOIS: 2.658118 seconds - Compute PT1 wavefunction. Reference space dim: 2056 + Compute PT1 wavefunction. Reference space dim: 2054 |...................................BST-PT2............................................ - Length of input FOIS: 21432 - Compute : 1.554303 seconds 1.35e+00 Gb - Compute : 0.005110 seconds 1.75e-02 Gb - State 1: E(PT2) corr: -0.00000031 + Length of input FOIS: 20468 + Compute : 1.626738 seconds 1.30e+00 Gb + Compute : 0.006993 seconds 1.67e-02 Gb + State 1: E(PT2) corr: -0.00000032 State 2: E(PT2) corr: -0.00000038 - State 3: E(PT2) corr: -0.00000039 - State 4: E(PT2) corr: -0.00000063 - State 5: E(PT2) corr: -0.00000058 - State 6: E(PT2) corr: -0.00000101 - State 7: E(PT2) corr: -0.00000084 - State 8: E(PT2) corr: -0.00001822 - State 9: E(PT2) corr: -0.00007038 - State 10: E(PT2) corr: -0.00005113 + State 3: E(PT2) corr: -0.00000040 + State 4: E(PT2) corr: -0.00000069 + State 5: E(PT2) corr: -0.00000060 + State 6: E(PT2) corr: -0.00000109 + State 7: E(PT2) corr: -0.00000099 + State 8: E(PT2) corr: -0.00000130 + State 9: E(PT2) corr: -0.00000144 + State 10: E(PT2) corr: -0.00000086 Root E(0) E(2) - 1 -11.53111576 -11.53111607 - 2 -11.45096752 -11.45096790 - 3 -11.45093405 -11.45093444 - 4 -11.38219644 -11.38219707 - 5 -11.38204138 -11.38204197 - 6 -11.38109695 -11.38109796 - 7 -11.37748390 -11.37748474 - 8 -11.37087345 -11.37089167 - 9 -11.37080189 -11.37087228 - 10 -11.37077895 -11.37083007 + 1 -11.53111575 -11.53111607 + 2 -11.45096751 -11.45096789 + 3 -11.45093402 -11.45093442 + 4 -11.38219629 -11.38219698 + 5 -11.38204134 -11.38204193 + 6 -11.38109559 -11.38109667 + 7 -11.37747732 -11.37747831 + 8 -11.37090667 -11.37090797 + 9 -11.37087726 -11.37087869 + 10 -11.37082089 -11.37082175 ......................................................................................| - Total time spent building PT1: 1.990638 seconds - FOIS compressed from: 21432 → 20365 (thresh_foi = 1.0e-06) + Total time spent building PT1: 2.264529 seconds + FOIS compressed from: 20468 → 19746 (thresh_foi = 1.0e-06) - Variational space increased from: 2056 → 5534 (thresh_pt = 1.0e-04) - Add new space to variational space: 0.028372 seconds + Variational space increased from: 2054 → 5478 (thresh_pt = 1.0e-04) + Add new space to variational space: 0.030337 seconds |== BST CI ======================================================== - Solve CI with # variables: 5534 - Cache Hamiltonian: 0.620304 seconds (110.88 k allocations: 861.647 MiB) - Iter: 1 SS: 10 E: -11.53111607 -11.45096790 -11.45093444 -11.38219709 -11.38204200 -11.38109786 -11.37748466 -11.37087529 -11.37080688 -11.37078279 R: 1.7e-05 1.0e-05 3.0e-05 5.0e-05 2.0e-05 1.0e-04 8.6e-05 2.2e-03 4.2e-03 3.6e-03 LinDep: 1.8e-15* - Iter: 2 SS: 20 E: -11.53111607* -11.45096790* -11.45093444* -11.38219710* -11.38204200* -11.38109790 -11.37748468 -11.37090712 -11.37087683 -11.37082113 R: 1.3e-06* 3.7e-06* 2.6e-06* 7.8e-06* 4.7e-06* 6.0e-05 3.5e-05 2.7e-04 3.3e-04 1.9e-04 LinDep: 1.2e-15* - Iter: 3 SS: 30 E: -11.53111607* -11.45096790* -11.45093444* -11.38219710* -11.38204200* -11.38109791 -11.37748468* -11.37090745 -11.37087733 -11.37082130 R: 3.8e-07* 1.9e-06* 7.4e-07* 3.9e-06* 2.3e-06* 1.1e-05 7.4e-06* 1.4e-04 1.7e-04 9.8e-05 LinDep: 1.3e-15* - Iter: 4 SS: 40 E: -11.53111607* -11.45096790* -11.45093444* -11.38219710* -11.38204200* -11.38109791* -11.37748468* -11.37090752 -11.37087744 -11.37082134 R: 1.7e-07* 6.4e-07* 2.5e-07* 2.2e-06* 1.6e-06* 2.2e-06* 2.6e-06* 7.7e-05 9.5e-05 5.5e-05 LinDep: 1.2e-15* - Iter: 5 SS: 50 E: -11.53111607* -11.45096790* -11.45093444* -11.38219710* -11.38204200* -11.38109791* -11.37748468* -11.37090755 -11.37087748 -11.37082135 R: 4.8e-08* 2.0e-07* 1.2e-07* 1.4e-06* 8.0e-07* 1.1e-06* 1.5e-06* 4.2e-05 5.3e-05 3.0e-05 LinDep: 6.1e-15* - Iter: 6 SS: 60 E: -11.53111607* -11.45096790* -11.45093444* -11.38219710* -11.38204200* -11.38109791* -11.37748468* -11.37090755 -11.37087749 -11.37082135 R: 1.6e-08* 1.1e-07* 6.0e-08* 9.2e-07* 3.7e-07* 7.7e-07* 1.1e-06* 2.3e-05 2.6e-05 1.6e-05 LinDep: 5.3e-15* - Iter: 7 SS: 70 E: -11.53111607* -11.45096790* -11.45093444* -11.38219710* -11.38204200* -11.38109791* -11.37748468* -11.37090755* -11.37087749* -11.37082136* R: 4.9e-09* 6.8e-08* 3.3e-08* 5.8e-07* 3.0e-07* 5.1e-07* 5.7e-07* 7.9e-06* 9.9e-06* 5.7e-06* LinDep: 1.0e-14* - Diagonalization time: 2.133494 seconds - Compute : 0.276853 seconds (49.29 k allocations: 128.028 MiB, 67.42% gc time) + Solve CI with # variables: 5478 + Cache Hamiltonian: 0.841888 seconds (116.20 k allocations: 851.261 MiB) + Iter: 1 SS: 10 E: -11.53111607 -11.45096789 -11.45093442 -11.38219699 -11.38204196 -11.38109654 -11.37747816 -11.37090789 -11.37087856 -11.37082172 R: 1.2e-05 1.5e-05 1.7e-05 3.7e-05 3.2e-05 8.5e-05 5.7e-05 5.5e-05 6.9e-05 3.8e-05 LinDep: 4.6e-15* + Iter: 2 SS: 20 E: -11.53111607* -11.45096789* -11.45093442* -11.38219699 -11.38204196* -11.38109658 -11.37747818 -11.37090790 -11.37087857 -11.37082172 R: 1.7e-06* 3.9e-06* 4.3e-06* 1.1e-05 6.7e-06* 2.6e-05 2.5e-05 1.7e-05 2.0e-05 1.0e-05 LinDep: 5.4e-15* + Iter: 3 SS: 30 E: -11.53111607* -11.45096789* -11.45093442* -11.38219699* -11.38204196* -11.38109658* -11.37747818* -11.37090790* -11.37087858* -11.37082172* R: 5.0e-07* 1.9e-06* 2.1e-06* 7.4e-06* 4.7e-06* 6.7e-06* 7.1e-06* 8.8e-06* 9.7e-06* 3.7e-06* LinDep: 5.7e-15* + Diagonalization time: 1.480967 seconds + Compute : 0.118655 seconds (50.26 k allocations: 126.397 MiB) Root Energy S2 1 -11.53111607 0.00000003 - 2 -11.45096790 2.00000002 - 3 -11.45093444 2.00000002 - 4 -11.38219710 2.00000008 - 5 -11.38204200 2.00000002 - 6 -11.38109791 0.00000149 - 7 -11.37748468 0.00000417 - 8 -11.37090755 0.00027292 - 9 -11.37087749 2.00000143 - 10 -11.37082136 5.99974052 + 2 -11.45096789 2.00000002 + 3 -11.45093442 2.00000002 + 4 -11.38219699 2.00000003 + 5 -11.38204196 2.00000002 + 6 -11.38109658 0.00000020 + 7 -11.37747818 0.00000029 + 8 -11.37090790 0.00000469 + 9 -11.37087858 2.00000044 + 10 -11.37082172 5.99999587 ==================================================================| - E(Reference): -11.53111576 -11.45096752 -11.45093405 -11.38219644 -11.38204138 -11.38109695 -11.37748390 -11.37087345 -11.37080189 -11.37077895 - E(PT2): -11.53111607 -11.45096790 -11.45093444 -11.38219707 -11.38204197 -11.38109796 -11.37748474 -11.37089167 -11.37087228 -11.37083007 - E(BST): -11.53111607 -11.45096790 -11.45093444 -11.38219710 -11.38204200 -11.38109791 -11.37748468 -11.37090755 -11.37087749 -11.37082136 + E(Reference): -11.53111575 -11.45096751 -11.45093402 -11.38219629 -11.38204134 -11.38109559 -11.37747732 -11.37090667 -11.37087726 -11.37082089 + E(PT2): -11.53111607 -11.45096789 -11.45093442 -11.38219698 -11.38204193 -11.38109667 -11.37747831 -11.37090797 -11.37087869 -11.37082175 + E(BST): -11.53111607 -11.45096789 -11.45093442 -11.38219699 -11.38204196 -11.38109658 -11.37747818 -11.37090790 -11.37087858 -11.37082172 -*Converged E(Ref): -11.53111576 -11.45096752 -11.45093405 -11.38219644 -11.38204138 -11.38109695 -11.37748390 -11.37087345 -11.37080189 -11.37077895 -*Converged E(BST): -11.53111607 -11.45096790 -11.45093444 -11.38219710 -11.38204200 -11.38109791 -11.37748468 -11.37090755 -11.37087749 -11.37082136 +*Converged E(Ref): -11.53111575 -11.45096751 -11.45093402 -11.38219629 -11.38204134 -11.38109559 -11.37747732 -11.37090667 -11.37087726 -11.37082089 +*Converged E(BST): -11.53111607 -11.45096789 -11.45093442 -11.38219699 -11.38204196 -11.38109658 -11.37747818 -11.37090790 -11.37087858 -11.37082172 Energies per BST iteration: Projected Energies: - Iter: 1 -11.53111576 -11.45096752 -11.45093405 -11.38219644 -11.38204138 -11.38109695 -11.37748390 -11.37087345 -11.37080189 -11.37077895 Dim: 2056 + Iter: 1 -11.53111575 -11.45096751 -11.45093402 -11.38219629 -11.38204134 -11.38109559 -11.37747732 -11.37090667 -11.37087726 -11.37082089 Dim: 2054 Variational Energies: - Iter: 1 -11.53111607 -11.45096790 -11.45093444 -11.38219710 -11.38204200 -11.38109791 -11.37748468 -11.37090755 -11.37087749 -11.37082136 Dim: 5534 + Iter: 1 -11.53111607 -11.45096789 -11.45093442 -11.38219699 -11.38204196 -11.38109658 -11.37747818 -11.37090790 -11.37087858 -11.37082172 Dim: 5478 ───────────────────────────────────────────────────────────────────────── Time Allocations ─────────────────────── ──────────────────────── - Tot / % measured: 8.09s / 94.6% 5.68GiB / 95.6% + Tot / % measured: 7.84s / 95.0% 5.07GiB / 95.2% Section ncalls time %tot avg alloc %tot avg ───────────────────────────────────────────────────────────────────────── - CI big 1 3.04s 39.8% 3.04s 1.92GiB 35.3% 1.92GiB - FOIS 1 2.54s 33.3% 2.54s 1.89GiB 34.9% 1.89GiB - PT1 1 1.99s 26.0% 1.99s 1.56GiB 28.7% 1.56GiB - compress 2 31.7ms 0.4% 15.8ms 19.8MiB 0.4% 9.90MiB - S2 1 31.6ms 0.4% 31.6ms 26.4MiB 0.5% 26.4MiB - add 1 7.84ms 0.1% 7.84ms 9.65MiB 0.2% 9.65MiB - project 1 1.29ms 0.0% 1.29ms 2.17MiB 0.0% 2.17MiB - s2 extension 1 1.26μs 0.0% 1.26μs 0.00B 0.0% 0.00B + FOIS 1 2.66s 35.7% 2.66s 1.91GiB 39.5% 1.91GiB + CI big 1 2.45s 32.9% 2.45s 1.36GiB 28.2% 1.36GiB + PT1 1 2.26s 30.4% 2.26s 1.51GiB 31.2% 1.51GiB + compress 2 37.5ms 0.5% 18.8ms 19.3MiB 0.4% 9.66MiB + S2 1 22.7ms 0.3% 22.7ms 26.4MiB 0.5% 26.4MiB + add 1 8.79ms 0.1% 8.79ms 9.56MiB 0.2% 9.56MiB + project 1 1.23ms 0.0% 1.23ms 2.13MiB 0.0% 2.13MiB + s2 extension 1 1.74μs 0.0% 1.74μs 0.00B 0.0% 0.00B ───────────────────────────────────────────────────────────────────────── ==================================================================| \ No newline at end of file