From b38143182a8c1cd06478a6f0a3857ae961bd7991 Mon Sep 17 00:00:00 2001 From: 2487 Date: Mon, 16 Nov 2020 08:40:24 +0100 Subject: [PATCH] update olympe --- furan/cc-pvdz/furan.restart.nofci.out | 634 ++++++++++++++++++++++++++ furan/cc-pvdz/run_restart.sh | 1 + 2 files changed, 635 insertions(+) diff --git a/furan/cc-pvdz/furan.restart.nofci.out b/furan/cc-pvdz/furan.restart.nofci.out index 630d0c0..60ef30e 100644 --- a/furan/cc-pvdz/furan.restart.nofci.out +++ b/furan/cc-pvdz/furan.restart.nofci.out @@ -452,3 +452,637 @@ Summary at N_det = 5 * Number of selectors 5 * Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6702588232758 + +.. >>>>> [ RES MEM : 12.607491 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.322624 s ] [ CPU TIME: 796.876224 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.607491 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.322941 s ] [ CPU TIME: 796.876488 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 5 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4436166398227215E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -229.5655681637 0.00 2.4262251151 0.3956799766 0.2779 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.607681 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.101429 s ] [ CPU TIME: 844.796739 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 12.607681 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.101719 s ] [ CPU TIME: 844.796981 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.4031260517389314E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.67025882 +# PT2 -0.89530934 0.00000000 +# rPT2 -0.64148613 0.00000000 +# +# E+PT2 -229.56556816 0.00000000 +# E+rPT2 -229.31174495 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.670258823276 + Variance = 2.42622511514295 + PT norm = 0.629030982265333 + PT2 = -0.895309340472265 + rPT2 = -0.641486125366248 + E+PT2 = -229.565568163748 +/- 0.000000000000000E+000 + E+rPT2 = -229.311744948642 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -857.991420497304 + Vee = 239.566850090192 + Vecp = 0.000000000000000E+000 + T = 228.646081744885 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6584 -229.75883370 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.607689 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.089776 s ] [ CPU TIME: 893.269987 s ] <<<<< .. + +* Energy of state 1 -228.6932581376996 +* S^2 of state 1 0.4053078479509033E-01 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 7 +* Number of unique alpha determinants 7 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.519359 s ] [ CPU TIME: 910.292980 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.519743 s ] [ CPU TIME: 910.320607 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6932581376996 + +.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.074567 s ] [ CPU TIME: 940.200899 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.074858 s ] [ CPU TIME: 940.201138 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 10 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4490318521857261E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -229.5330885085 0.00 2.3703065663 0.3436882566 0.2890 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.123241 s ] [ CPU TIME: 988.079112 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.123533 s ] [ CPU TIME: 988.079355 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7399734012237354E-01 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.69325814 +# PT2 -0.83983037 0.00000000 +# rPT2 -0.62501876 0.00000000 +# +# E+PT2 -229.53308851 0.00000000 +# E+rPT2 -229.31827690 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 4.053078479509033E-002 + E = -228.693258137700 + Variance = 2.37030656627627 + PT norm = 0.586249312699914 + PT2 = -0.839830370849435 + rPT2 = -0.625018762126267 + E+PT2 = -229.533088508549 +/- 0.000000000000000E+000 + E+rPT2 = -229.318276899826 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.054700142236 + Vee = 239.556075859290 + Vecp = 0.000000000000000E+000 + T = 228.697136306295 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6415 -229.56619710 + -0.6584 -229.66262758 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.136810 s ] [ CPU TIME: 1036.431470 s ] <<<<< .. + +* Energy of state 1 -228.7116162278775 +* S^2 of state 1 0.4449656870953611E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 11 +* Number of unique alpha determinants 12 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.583971 s ] [ CPU TIME: 1053.678820 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.584364 s ] [ CPU TIME: 1053.707108 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7116162278775 + +.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.131326 s ] [ CPU TIME: 1083.536946 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.131616 s ] [ CPU TIME: 1083.537184 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 20 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4598622769117355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -229.5117282941 0.00 2.3140919880 0.3167380565 0.3189 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.270216 s ] [ CPU TIME: 1132.738590 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.270513 s ] [ CPU TIME: 1132.738846 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1010482704175683 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.71161623 +# PT2 -0.80011207 0.00000000 +# rPT2 -0.60764710 0.00000000 +# +# E+PT2 -229.51172829 0.00000000 +# E+rPT2 -229.31926333 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 4.449656870953611E-002 + E = -228.711616227878 + Variance = 2.31409198804074 + PT norm = 0.562794861804223 + PT2 = -0.800112066270025 + rPT2 = -0.607647103641140 + E+PT2 = -229.511728294148 +/- 0.000000000000000E+000 + E+rPT2 = -229.319263331519 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.052736710322 + Vee = 239.522396730187 + Vecp = 0.000000000000000E+000 + T = 228.710493913305 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6250 -229.35376794 + -0.6415 -229.45428384 + -0.6584 -229.55366170 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.388230 s ] [ CPU TIME: 1208.516300 s ] <<<<< .. + +* Energy of state 1 -228.7313195133522 +* S^2 of state 1 0.6087556288776127E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 17 +* Number of unique alpha determinants 17 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.887707 s ] [ CPU TIME: 1238.689386 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.888087 s ] [ CPU TIME: 1238.717231 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7313195133522 + +.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.447633 s ] [ CPU TIME: 1281.778579 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.447922 s ] [ CPU TIME: 1281.778816 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 40 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.4815231263637543E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 38 -229.4908688705 0.00 2.2551673559 0.2903803666 0.4037 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.608383 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.325484 s ] [ CPU TIME: 1342.762407 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 12.608383 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.325777 s ] [ CPU TIME: 1342.762652 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1300663100500088 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.73131951 +# PT2 -0.75954936 0.00000000 +# rPT2 -0.58862439 0.00000000 +# +# E+PT2 -229.49086887 0.00000000 +# E+rPT2 -229.31994390 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 6.087556288776127E-002 + E = -228.731319513352 + Variance = 2.25516735592143 + PT norm = 0.538869526509243 + PT2 = -0.759549357171960 + rPT2 = -0.588624390785725 + E+PT2 = -229.490868870524 +/- 0.000000000000000E+000 + E+rPT2 = -229.319943904138 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.064864979686 + Vee = 239.492490003508 + Vecp = 0.000000000000000E+000 + T = 228.732825623874 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6076 -229.34100303 + -0.6250 -229.34687262 + -0.6415 -229.40532297 + -0.6584 -229.48285355 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.609325 GB ] [ VIRT MEM : 36.661743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.551750 s ] [ CPU TIME: 1406.501002 s ] <<<<< .. + +* Energy of state 1 -228.7575498749399 +* S^2 of state 1 0.4169214636882548E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 30 +* Number of unique alpha determinants 30 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.670423 s ] [ CPU TIME: 1429.887593 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.670819 s ] [ CPU TIME: 1429.915759 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7575498749399 + +.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.773953 s ] [ CPU TIME: 1465.663021 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112.774258 s ] [ CPU TIME: 1465.663272 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* Number of tasks 80 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.5248448252677918E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 76 -229.4716297392 0.00 2.1877228878 0.2613693620 0.7157 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.610596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.761670 s ] [ CPU TIME: 1552.110650 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 12.610596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.761962 s ] [ CPU TIME: 1552.110892 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.1679090896386397 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.75754987 +# PT2 -0.71407986 0.00000000 +# rPT2 -0.56611480 0.00000000 +# +# E+PT2 -229.47162974 0.00000000 +# E+rPT2 -229.32366468 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 4.169214636882548E-002 + E = -228.757549874940 + Variance = 2.18772288783667 + PT norm = 0.511242957944903 + PT2 = -0.714079864241199 + rPT2 = -0.566114800094440 + E+PT2 = -229.471629739181 +/- 0.000000000000000E+000 + E+rPT2 = -229.323664675034 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -858.077547698006 + Vee = 239.455523867800 + Vecp = 0.000000000000000E+000 + T = 228.756244116314 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5886 -229.41724183 + -0.6076 -229.38426769 + -0.6250 -229.37265410 + -0.6415 -229.40018769 + -0.6584 -229.45168081 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 12.610817 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.014143 s ] [ CPU TIME: 1617.749491 s ] <<<<< .. + +* Energy of state 1 -228.7910292062238 +* S^2 of state 1 0.2234733752487445E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 59 +* Number of unique alpha determinants 58 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.113135 s ] [ CPU TIME: 1641.517546 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.113537 s ] [ CPU TIME: 1641.546188 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7910292062238 + +.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.203967 s ] [ CPU TIME: 1677.709219 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.204269 s ] [ CPU TIME: 1677.709469 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 diff --git a/furan/cc-pvdz/run_restart.sh b/furan/cc-pvdz/run_restart.sh index 7b3d0c6..3ccdfc0 100644 --- a/furan/cc-pvdz/run_restart.sh +++ b/furan/cc-pvdz/run_restart.sh @@ -8,6 +8,7 @@ source ~/tmpdir/qp2/quantum_package.rc set -e +cp -r ${INPUT} ${INPUT}.restart qp set_file ${INPUT}.restart qp set determinants n_states 1 qp set determinants read_wf False