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2487 2020-11-16 08:40:24 +01:00
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634
furan/cc-pvdz/furan.restart.nofci.out
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@ -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

1
furan/cc-pvdz/run_restart.sh
View File

@ -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