update olympe
This commit is contained in:
parent
b0b90854ff
commit
b38143182a
@ -452,3 +452,637 @@ Summary at N_det = 5
|
|||||||
|
|
||||||
* Number of selectors 5
|
* Number of selectors 5
|
||||||
* Number of comb teeth 1
|
* 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
|
||||||
|
@ -8,6 +8,7 @@ source ~/tmpdir/qp2/quantum_package.rc
|
|||||||
|
|
||||||
set -e
|
set -e
|
||||||
|
|
||||||
|
cp -r ${INPUT} ${INPUT}.restart
|
||||||
qp set_file ${INPUT}.restart
|
qp set_file ${INPUT}.restart
|
||||||
qp set determinants n_states 1
|
qp set determinants n_states 1
|
||||||
qp set determinants read_wf False
|
qp set determinants read_wf False
|
||||||
|
Loading…
Reference in New Issue
Block a user