4367 lines
211 KiB
Plaintext
4367 lines
211 KiB
Plaintext
Date: 04/12/2020 11:53:00
|
|
===============
|
|
Quantum Package
|
|
===============
|
|
|
|
Git Commit: Fix space in size for EZFIO.cfg
|
|
Git Date : Fri Oct 16 14:24:01 2020 +0200
|
|
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
|
|
EZFIO Dir : pyridazine.localized
|
|
|
|
|
|
Task server running : tcp://172.28.1.30:41279
|
|
* mo_num 104
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.043622 s ] [ CPU TIME: 2.923888 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.053891 s ] [ CPU TIME: 3.591757 s ] <<<<< ..
|
|
|
|
* N_int 2
|
|
MO map initialized: 14908530
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.063626 s ] [ CPU TIME: 4.242389 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.065483 s ] [ CPU TIME: 4.367464 s ] <<<<< ..
|
|
|
|
AO map initialized : 18638565
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.084248 s ] [ CPU TIME: 5.637649 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.099235 s ] [ CPU TIME: 6.674720 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011497 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.116495 s ] [ CPU TIME: 7.843916 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011551 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.140140 s ] [ CPU TIME: 9.451289 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.148260 s ] [ CPU TIME: 10.011797 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011719 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.149427 s ] [ CPU TIME: 10.093848 s ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.013195 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.244879 s ] [ CPU TIME: 15.601406 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.260515 s ] [ CPU TIME: 16.662958 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.289618 s ] [ CPU TIME: 18.665177 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.292702 s ] [ CPU TIME: 18.882627 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
C 6.000000 0.000000 0.688729 -1.225325
|
|
C 6.000000 0.000000 -0.688729 -1.225325
|
|
C 6.000000 0.000000 1.319090 0.018592
|
|
C 6.000000 0.000000 -1.319090 0.018592
|
|
N 7.000000 0.000000 0.667971 1.180619
|
|
N 7.000000 0.000000 -0.667971 1.180619
|
|
H 1.000000 0.000000 2.396137 0.102130
|
|
H 1.000000 0.000000 -2.396137 0.102130
|
|
H 1.000000 0.000000 1.264794 -2.137705
|
|
H 1.000000 0.000000 -1.264794 -2.137705
|
|
================ ============ ============ ============ ============
|
|
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 113.518476486206 MB
|
|
Number of AO integrals : 9772013
|
|
cpu time : 370.365204000000 s
|
|
wall time : 5.88860583305359 s ( x 62.8952275802002 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
Read mo_coef
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.128689 GB ] [ VIRT MEM : 5.191395 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 6.088667 s ] [ CPU TIME: 380.959044 s ] <<<<< ..
|
|
|
|
Buffers : 39.22267 MB / core
|
|
44.54546 % in 2.79818701744080 s 2.433395385742188E-002 MB
|
|
72.72727 % in 5.32325410842896 s 204.399658203125 MB
|
|
Molecular integrals provided:
|
|
Size of MO map 202.498928070068 MB
|
|
Number of MO integrals: 10530301
|
|
cpu time : 408.317866000000 s
|
|
wall time : 7.12291693687439 s ( x 57.3245300511919 )
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.923557 GB ] [ VIRT MEM : 6.055614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.163703 s ] [ CPU TIME: 788.955412 s ] <<<<< ..
|
|
|
|
* mo_label Natural
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.923557 GB ] [ VIRT MEM : 6.055614 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.197010 s ] [ CPU TIME: 791.314814 s ] <<<<< ..
|
|
|
|
* Number of determinants 1
|
|
* Dimension of the psi arrays 83886078
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.548382 GB ] [ VIRT MEM : 6.681107 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.683236 s ] [ CPU TIME: 802.672978 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 1.548382 GB ] [ VIRT MEM : 6.681107 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 13.683896 s ] [ CPU TIME: 802.673439 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.048458 GB ] [ VIRT MEM : 9.181599 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.102899 s ] [ CPU TIME: 806.062901 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.048714 GB ] [ VIRT MEM : 9.181599 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.220005 s ] [ CPU TIME: 809.820553 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.048714 GB ] [ VIRT MEM : 9.181599 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.220828 s ] [ CPU TIME: 809.878698 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.048954 GB ] [ VIRT MEM : 11.682091 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.222276 s ] [ CPU TIME: 809.973922 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.225403 s ] [ CPU TIME: 810.183788 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: variance_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.226209 s ] [ CPU TIME: 810.240657 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.227847 s ] [ CPU TIME: 810.355652 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.063412 GB ] [ VIRT MEM : 11.699703 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.228690 s ] [ CPU TIME: 810.414922 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.068241 GB ] [ VIRT MEM : 13.592289 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.834655 s ] [ CPU TIME: 846.636303 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.068241 GB ] [ VIRT MEM : 13.592289 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.859346 s ] [ CPU TIME: 847.396899 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.900967 s ] [ CPU TIME: 850.172456 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.902248 s ] [ CPU TIME: 850.262373 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.940684 s ] [ CPU TIME: 851.446181 s ] <<<<< ..
|
|
|
|
Providing the one-electron integrals
|
|
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.071587 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17.942800 s ] [ CPU TIME: 851.596512 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.000412 s ] [ CPU TIME: 855.681934 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.006395 s ] [ CPU TIME: 856.106312 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.027413 s ] [ CPU TIME: 857.595451 s ] <<<<< ..
|
|
|
|
Read n_states_diag
|
|
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.029430 s ] [ CPU TIME: 857.738962 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.029738 s ] [ CPU TIME: 857.762383 s ] <<<<< ..
|
|
|
|
* Nuclear repulsion energy 208.2702930201580
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 5.071777 GB ] [ VIRT MEM : 13.658508 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 18.053401 s ] [ CPU TIME: 859.437542 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.092087 s ] [ CPU TIME: 878.898246 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.092783 s ] [ CPU TIME: 878.898723 s ] <<<<< ..
|
|
|
|
* Target maximum memory (GB) 2000
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.104030 s ] [ CPU TIME: 878.899496 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 9.759285 GB ] [ VIRT MEM : 18.348469 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 22.142318 s ] [ CPU TIME: 878.935010 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.6681224264412
|
|
* S^2 of state 1 0.000000000000000
|
|
* Saved determinants 1
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 1
|
|
* Number of unique alpha determinants 1
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 23.350693 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.723895 s ] [ CPU TIME: 898.991797 s ] <<<<< ..
|
|
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 23.350693 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.724805 s ] [ CPU TIME: 899.056814 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 26.476677 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.726031 s ] [ CPU TIME: 899.136331 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 26.476677 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.726421 s ] [ CPU TIME: 899.164271 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
|
|
.. >>>>> [ RES MEM : 9.760017 GB ] [ VIRT MEM : 26.476677 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 23.726797 s ] [ CPU TIME: 899.191647 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
* Number of comb teeth 1
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.6681224264412
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
|
* Number of virtual MOs 0
|
|
* Number of active MOs 98
|
|
Active MOs:
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103 104
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.761806 GB ] [ VIRT MEM : 33.354233 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 32.901909 s ] [ CPU TIME: 929.227075 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.761200 GB ] [ VIRT MEM : 33.354233 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 33.589699 s ] [ CPU TIME: 929.904811 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 9.761200 GB ] [ VIRT MEM : 33.354233 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.574636 s ] [ CPU TIME: 960.747125 s ] <<<<< ..
|
|
|
|
* Number of generators 1
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Saved determinants 5
|
|
* Number of unique beta determinants 5
|
|
* Number of unique alpha determinants 5
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 9.761234 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.736423 s ] [ CPU TIME: 965.754889 s ] <<<<< ..
|
|
|
|
* Number of selectors 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio -0.2842199676255554E-02
|
|
|
|
Summary at N_det = 5
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.66812243
|
|
# PT2 -0.75035598 0.00000000
|
|
# rPT2 -0.61783011 0.00000000
|
|
#
|
|
# E+PT2 -263.41847841 0.00000000
|
|
# E+rPT2 -263.28595253 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 5
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -262.668122426441
|
|
Variance = 2.75469880815928
|
|
PT norm = 0.463143751015097
|
|
PT2 = -0.750355981575501
|
|
rPT2 = -0.617830105443883
|
|
E+PT2 = -263.418478408017 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.285952531885 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.761234 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.738184 s ] [ CPU TIME: 965.881243 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.19282532590
|
|
Vee = 296.695462323184
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.558947556115
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.761272 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.831240 s ] [ CPU TIME: 972.468282 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.761272 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.877237 s ] [ CPU TIME: 975.718985 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 9.761272 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 37.919504 s ] [ CPU TIME: 978.704023 s ] <<<<< ..
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 9.761700 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 41.992145 s ] [ CPU TIME: 1028.842061 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.7025824529179
|
|
* S^2 of state 1 0.000000000000000
|
|
* Saved determinants 5
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 5
|
|
* Number of unique alpha determinants 5
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 9.761871 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43.583307 s ] [ CPU TIME: 1051.166141 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 9.761871 GB ] [ VIRT MEM : 33.354240 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 43.583706 s ] [ CPU TIME: 1051.195060 s ] <<<<< ..
|
|
|
|
* Number of selectors 5
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.7025824529179
|
|
|
|
.. >>>>> [ RES MEM : 13.199284 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.268837 s ] [ CPU TIME: 1082.580424 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 13.199284 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 48.269141 s ] [ CPU TIME: 1082.580676 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) 0.5893142335116864E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
4 -263.4088959151 0.00 2.6368596436 0.1992193136 0.4641
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.199471 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.662093 s ] [ CPU TIME: 1129.954762 s ] <<<<< ..
|
|
|
|
* Number of generators 5
|
|
|
|
.. >>>>> [ RES MEM : 13.199471 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 57.662387 s ] [ CPU TIME: 1129.955008 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 0.5261332608785705E-01
|
|
|
|
Summary at N_det = 5
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.70258245
|
|
# PT2 -0.70631346 0.00000000
|
|
# rPT2 -0.58897772 0.00000000
|
|
#
|
|
# E+PT2 -263.40889592 0.00000000
|
|
# E+rPT2 -263.29156018 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 5
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -262.702582452918
|
|
Variance = 2.63685964357179
|
|
PT norm = 0.446339908187152
|
|
PT2 = -0.706313462201534
|
|
rPT2 = -0.588977724230735
|
|
E+PT2 = -263.408895915119 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.291560177149 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.23514095295
|
|
Vee = 296.642402128830
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.619863351040
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.6178 -263.40603177
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.199478 GB ] [ VIRT MEM : 36.793217 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 62.974230 s ] [ CPU TIME: 1184.553206 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.7371428001566
|
|
* S^2 of state 1 0.000000000000000
|
|
* Saved determinants 10
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 10
|
|
* Number of unique alpha determinants 10
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 64.561892 s ] [ CPU TIME: 1204.904925 s ] <<<<< ..
|
|
|
|
* Number of generators 10
|
|
|
|
.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 64.562280 s ] [ CPU TIME: 1204.932863 s ] <<<<< ..
|
|
|
|
* Number of selectors 10
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.7371428001566
|
|
|
|
.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 67.204618 s ] [ CPU TIME: 1234.358587 s ] <<<<< ..
|
|
|
|
* Number of generators 10
|
|
|
|
.. >>>>> [ RES MEM : 13.199654 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 67.204909 s ] [ CPU TIME: 1234.358827 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) 0.5947294458746910E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
9 -263.4033733564 0.00 2.5268748134 0.1855612630 0.4573
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.199680 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 77.263461 s ] [ CPU TIME: 1282.972468 s ] <<<<< ..
|
|
|
|
* Number of generators 10
|
|
|
|
.. >>>>> [ RES MEM : 13.199680 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 77.263750 s ] [ CPU TIME: 1282.972705 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 0.1069085944980537
|
|
|
|
Summary at N_det = 10
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.73714280
|
|
# PT2 -0.66623056 0.00000000
|
|
# rPT2 -0.56195372 0.00000000
|
|
#
|
|
# E+PT2 -263.40337336 0.00000000
|
|
# E+rPT2 -263.29909652 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 10
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 0.000000000000000E+000
|
|
E = -262.737142800157
|
|
Variance = 2.52687481338176
|
|
PT norm = 0.430768224276257
|
|
PT2 = -0.666230556258408
|
|
rPT2 = -0.561953715109272
|
|
E+PT2 = -263.403373356415 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.299096515266 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.28333559273
|
|
Vee = 296.597783862104
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.678115910309
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5890 -263.45581172
|
|
-0.6178 -263.43062219
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.199680 GB ] [ VIRT MEM : 36.793255 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82.645791 s ] [ CPU TIME: 1343.999266 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.7700834260077
|
|
* S^2 of state 1 0.1037785953939340E-01
|
|
* Saved determinants 20
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 14
|
|
* Number of unique alpha determinants 14
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84.308964 s ] [ CPU TIME: 1369.457454 s ] <<<<< ..
|
|
|
|
* Number of generators 20
|
|
|
|
.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 84.309365 s ] [ CPU TIME: 1369.486387 s ] <<<<< ..
|
|
|
|
* Number of selectors 20
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.7700834260077
|
|
|
|
.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 86.951256 s ] [ CPU TIME: 1398.922268 s ] <<<<< ..
|
|
|
|
* Number of generators 20
|
|
|
|
.. >>>>> [ RES MEM : 13.199791 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 86.951542 s ] [ CPU TIME: 1398.922501 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) 0.6055598706007003E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
19 -263.4021914214 0.00 2.4613483933 0.1708964540 0.5105
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.199818 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 95.813826 s ] [ CPU TIME: 1450.301274 s ] <<<<< ..
|
|
|
|
* Number of generators 20
|
|
|
|
.. >>>>> [ RES MEM : 13.199818 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 95.814126 s ] [ CPU TIME: 1450.301523 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 0.1565635156500503
|
|
|
|
Summary at N_det = 20
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.77008343
|
|
# PT2 -0.63210800 0.00000000
|
|
# rPT2 -0.53984961 0.00000000
|
|
#
|
|
# E+PT2 -263.40219142 0.00000000
|
|
# E+rPT2 -263.30993304 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 20
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.037785953939340E-002
|
|
E = -262.770083426008
|
|
Variance = 2.46134839328703
|
|
PT norm = 0.413396243281128
|
|
PT2 = -0.632107995409710
|
|
rPT2 = -0.539849611186772
|
|
E+PT2 = -263.402191421417 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.309933037194 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.32164968350
|
|
Vee = 296.558709123872
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.722564113458
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5620 -263.57459394
|
|
-0.5890 -263.50900667
|
|
-0.6178 -263.47027321
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.199986 GB ] [ VIRT MEM : 36.793297 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 101.149155 s ] [ CPU TIME: 1518.397945 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.8070941016238
|
|
* S^2 of state 1 0.1005016320166973E-01
|
|
* Saved determinants 40
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 34
|
|
* Number of unique alpha determinants 34
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 103.996591 s ] [ CPU TIME: 1544.937294 s ] <<<<< ..
|
|
|
|
* Number of generators 40
|
|
|
|
.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 103.996977 s ] [ CPU TIME: 1544.965289 s ] <<<<< ..
|
|
|
|
* Number of selectors 40
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.8070941016238
|
|
|
|
.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 106.654130 s ] [ CPU TIME: 1581.251584 s ] <<<<< ..
|
|
|
|
* Number of generators 40
|
|
|
|
.. >>>>> [ RES MEM : 13.200169 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 106.654415 s ] [ CPU TIME: 1581.251816 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) 0.6272207200527191E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
39 -263.4023471062 0.00 2.3509899804 0.1590883331 0.5990
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.200394 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 115.612262 s ] [ CPU TIME: 1649.528414 s ] <<<<< ..
|
|
|
|
* Number of generators 40
|
|
|
|
.. >>>>> [ RES MEM : 13.200394 GB ] [ VIRT MEM : 36.793358 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 115.612551 s ] [ CPU TIME: 1649.528652 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 0.2108578095092838
|
|
|
|
Summary at N_det = 40
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.80709410
|
|
# PT2 -0.59525300 0.00000000
|
|
# rPT2 -0.51355275 0.00000000
|
|
#
|
|
# E+PT2 -263.40234711 0.00000000
|
|
# E+rPT2 -263.32064685 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 40
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.005016320166973E-002
|
|
E = -262.807094101624
|
|
Variance = 2.35098998044917
|
|
PT norm = 0.398858788432905
|
|
PT2 = -0.595253004557813
|
|
rPT2 = -0.513552753102587
|
|
E+PT2 = -263.402347106182 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.320646854726 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.27238872886
|
|
Vee = 296.462278866072
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.732722741002
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5398 -263.52987757
|
|
-0.5620 -263.54899830
|
|
-0.5890 -263.52227475
|
|
-0.6178 -263.49230111
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.201973 GB ] [ VIRT MEM : 36.805241 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 121.651226 s ] [ CPU TIME: 1729.273179 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.8462061234069
|
|
* S^2 of state 1 0.1008654424215882E-02
|
|
* Saved determinants 80
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 48
|
|
* Number of unique alpha determinants 48
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 123.660832 s ] [ CPU TIME: 1765.453535 s ] <<<<< ..
|
|
|
|
* Number of generators 80
|
|
|
|
.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 123.661217 s ] [ CPU TIME: 1765.481559 s ] <<<<< ..
|
|
|
|
* Number of selectors 80
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.8462061234069
|
|
|
|
.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 126.671498 s ] [ CPU TIME: 1808.158175 s ] <<<<< ..
|
|
|
|
* Number of generators 80
|
|
|
|
.. >>>>> [ RES MEM : 13.202236 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 126.671785 s ] [ CPU TIME: 1808.158408 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) 0.6705424189567566E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
70 -263.3836724174 0.824E-02 2.1900110730 0.1400574324 1.0496
|
|
76 -263.3979501190 0.00 2.2350289758 0.1443754363 1.0662
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.204582 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 136.716325 s ] [ CPU TIME: 1912.552323 s ] <<<<< ..
|
|
|
|
* Number of generators 80
|
|
|
|
.. >>>>> [ RES MEM : 13.204582 GB ] [ VIRT MEM : 36.805424 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 136.716616 s ] [ CPU TIME: 1912.552567 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 0.2677922635461388
|
|
|
|
Summary at N_det = 80
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.84620612
|
|
# PT2 -0.55174400 0.00000000
|
|
# rPT2 -0.48213548 0.00000000
|
|
#
|
|
# E+PT2 -263.39795012 0.00000000
|
|
# E+rPT2 -263.32834160 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 80
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.008654424215882E-003
|
|
E = -262.846206123407
|
|
Variance = 2.23502897578859
|
|
PT norm = 0.379967677945936
|
|
PT2 = -0.551743995578422
|
|
rPT2 = -0.482135475897855
|
|
E+PT2 = -263.397950118985 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.328341599305 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.28586622581
|
|
Vee = 296.398198680186
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.771168402058
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.5136 -263.44642660
|
|
-0.5398 -263.48168243
|
|
-0.5620 -263.50647384
|
|
-0.5890 -263.50376631
|
|
-0.6178 -263.48930557
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.206181 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 142.105515 s ] [ CPU TIME: 1979.698252 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.8868461427716
|
|
* S^2 of state 1 0.7163124675876095E-02
|
|
* Saved determinants 160
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 87
|
|
* Number of unique alpha determinants 87
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 143.701068 s ] [ CPU TIME: 2005.777439 s ] <<<<< ..
|
|
|
|
* Number of generators 160
|
|
|
|
.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 143.701456 s ] [ CPU TIME: 2005.806641 s ] <<<<< ..
|
|
|
|
* Number of selectors 160
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.8868461427716
|
|
|
|
.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 146.355098 s ] [ CPU TIME: 2042.107547 s ] <<<<< ..
|
|
|
|
* Number of generators 160
|
|
|
|
.. >>>>> [ RES MEM : 13.206257 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 146.355383 s ] [ CPU TIME: 2042.107780 s ] <<<<< ..
|
|
|
|
* Number of selectors 160
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 160
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.7571858167648315E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
4 -263.3187015773 0.905E-01 1.9688664520 0.1065654601 1.0108
|
|
154 -263.3984448382 0.00 2.1191964562 0.1312496848 1.7485
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.206440 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 156.834232 s ] [ CPU TIME: 2199.190987 s ] <<<<< ..
|
|
|
|
* Number of generators 160
|
|
|
|
.. >>>>> [ RES MEM : 13.206440 GB ] [ VIRT MEM : 36.805492 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 156.834525 s ] [ CPU TIME: 2199.191228 s ] <<<<< ..
|
|
|
|
* Number of selectors 160
|
|
* 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 0.3242198296747723
|
|
|
|
Summary at N_det = 160
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.88684614
|
|
# PT2 -0.51159870 0.00000000
|
|
# rPT2 -0.45224207 0.00000000
|
|
#
|
|
# E+PT2 -263.39844484 0.00000000
|
|
# E+rPT2 -263.33908821 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 160
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 7.163124675876095E-003
|
|
E = -262.886846142772
|
|
Variance = 2.11919645616941
|
|
PT norm = 0.362283983679414
|
|
PT2 = -0.511598695403948
|
|
rPT2 = -0.452242066684462
|
|
E+PT2 = -263.398444838176 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.339088209456 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.30406883664
|
|
Vee = 296.343777216854
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.803152456859
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4821 -263.50166817
|
|
-0.5136 -263.47430206
|
|
-0.5398 -263.48479000
|
|
-0.5620 -263.49915662
|
|
-0.5890 -263.49917129
|
|
-0.6178 -263.49018402
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.214333 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 162.972597 s ] [ CPU TIME: 2282.354769 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.9371507239309
|
|
* S^2 of state 1 0.1967736223987775E-01
|
|
* Saved determinants 320
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 129
|
|
* Number of unique alpha determinants 130
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 165.545305 s ] [ CPU TIME: 2321.322366 s ] <<<<< ..
|
|
|
|
* Number of generators 320
|
|
|
|
.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 165.545686 s ] [ CPU TIME: 2321.350221 s ] <<<<< ..
|
|
|
|
* Number of selectors 320
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.9371507239309
|
|
|
|
.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 168.584609 s ] [ CPU TIME: 2364.019302 s ] <<<<< ..
|
|
|
|
* Number of generators 320
|
|
|
|
.. >>>>> [ RES MEM : 13.214520 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 168.584899 s ] [ CPU TIME: 2364.019538 s ] <<<<< ..
|
|
|
|
* Number of selectors 320
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 320
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.9304726123809814E-02
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.2950002061 0.116 1.7427592724 0.0844650105 1.1304
|
|
208 -263.3970541146 0.327E-02 1.9695174720 0.1146165799 2.2022
|
|
313 -263.3979828371 0.00 1.9746392690 0.1148420543 2.9391
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.214870 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 180.421353 s ] [ CPU TIME: 2601.921617 s ] <<<<< ..
|
|
|
|
* Number of generators 320
|
|
|
|
.. >>>>> [ RES MEM : 13.214870 GB ] [ VIRT MEM : 36.805653 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 180.421642 s ] [ CPU TIME: 2601.921855 s ] <<<<< ..
|
|
|
|
* Number of selectors 320
|
|
* 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 0.3926862862862934
|
|
|
|
Summary at N_det = 320
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.93715072
|
|
# PT2 -0.46083211 0.00000000
|
|
# rPT2 -0.41336090 0.00000000
|
|
#
|
|
# E+PT2 -263.39798284 0.00000000
|
|
# E+rPT2 -263.35051162 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 320
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.967736223987775E-002
|
|
E = -262.937150723931
|
|
Variance = 1.97463926898303
|
|
PT norm = 0.338883540867708
|
|
PT2 = -0.460832113212319
|
|
rPT2 = -0.413360898476013
|
|
E+PT2 = -263.397982837143 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.350511622407 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.32242559264
|
|
Vee = 296.270543324789
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.844438523762
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4522 -263.47195839
|
|
-0.4821 -263.48350356
|
|
-0.5136 -263.47591718
|
|
-0.5398 -263.48152410
|
|
-0.5620 -263.49108861
|
|
-0.5890 -263.49268177
|
|
-0.6178 -263.48770262
|
|
=========== ===================
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 13.226856 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 185.996666 s ] [ CPU TIME: 2678.767573 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -262.9958417849493
|
|
* S^2 of state 1 0.2079079778595078E-01
|
|
* Saved determinants 640
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 225
|
|
* Number of unique alpha determinants 224
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 187.671325 s ] [ CPU TIME: 2706.130253 s ] <<<<< ..
|
|
|
|
* Number of generators 640
|
|
|
|
.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 187.671710 s ] [ CPU TIME: 2706.158485 s ] <<<<< ..
|
|
|
|
* Number of selectors 640
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -262.9958417849493
|
|
|
|
.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 190.331194 s ] [ CPU TIME: 2742.414648 s ] <<<<< ..
|
|
|
|
* Number of generators 640
|
|
|
|
.. >>>>> [ RES MEM : 13.226864 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 190.331484 s ] [ CPU TIME: 2742.414885 s ] <<<<< ..
|
|
|
|
* Number of selectors 640
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 640
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1277046203613281E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.3027598897 0.101 1.4838747178 0.0714085721 1.6136
|
|
241 -263.3936278234 0.375E-02 1.7541627908 0.0965681436 2.6213
|
|
381 -263.3969522416 0.362E-02 1.7902697564 0.0965208840 3.6226
|
|
516 -263.3997187500 0.317E-02 1.8007051938 0.0971719006 4.6335
|
|
629 -263.4018292101 0.00 1.8144378814 0.0975178536 5.3661
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.227539 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 205.018501 s ] [ CPU TIME: 3159.899299 s ] <<<<< ..
|
|
|
|
* Number of generators 640
|
|
|
|
.. >>>>> [ RES MEM : 13.227539 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 205.018795 s ] [ CPU TIME: 3159.899541 s ] <<<<< ..
|
|
|
|
* Number of selectors 640
|
|
* 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 0.4684243768158859
|
|
|
|
Summary at N_det = 640
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -262.99584178
|
|
# PT2 -0.40598743 0.00000000
|
|
# rPT2 -0.36991419 0.00000000
|
|
#
|
|
# E+PT2 -263.40182921 0.00000000
|
|
# E+rPT2 -263.36575597 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 640
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.079079778595078E-002
|
|
E = -262.995841784949
|
|
Variance = 1.81443788137031
|
|
PT norm = 0.312278487190064
|
|
PT2 = -0.405987425169691
|
|
rPT2 = -0.369914187593543
|
|
E+PT2 = -263.401829210119 +/- 0.000000000000000E+000
|
|
E+rPT2 = -263.365755972543 +/- 0.000000000000000E+000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.33311685939
|
|
Vee = 296.187458990994
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.879523063291
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.4134 -263.49554949
|
|
-0.4522 -263.48540511
|
|
-0.4821 -263.48727516
|
|
-0.5136 -263.48206577
|
|
-0.5398 -263.48421066
|
|
-0.5620 -263.48989086
|
|
-0.5890 -263.49114157
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 366
|
|
* Number of unique beta determinants 366
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 211.063306 s ] [ CPU TIME: 3238.486205 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 211.064433 s ] [ CPU TIME: 3238.552632 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 211.065616 s ] [ CPU TIME: 3238.637426 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 211.066394 s ] [ CPU TIME: 3238.692953 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.227665 GB ] [ VIRT MEM : 36.942539 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 211.066742 s ] [ CPU TIME: 3238.718052 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 1280
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.2903338521718979E-02
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -262.9960667440 0.020746 0.161E-01
|
|
2 -263.0593769501 0.019521 0.285E-03
|
|
3 -263.0603851965 0.018971 0.228E-04
|
|
4 -263.0604571621 0.018810 0.549E-05
|
|
5 -263.0604631608 0.018719 0.413E-06
|
|
6 -263.0604639761 0.018727 0.118E-07
|
|
7 -263.0604640223 0.018730 0.568E-09
|
|
8 -263.0604640246 0.018729 0.274E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.228577 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 211.122125 s ] [ CPU TIME: 3242.666061 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.228577 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 211.122512 s ] [ CPU TIME: 3242.694198 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.0604640246029
|
|
* S^2 of state 1 0.1872856618327019E-01
|
|
* Saved determinants 1280
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 214.445590 s ] [ CPU TIME: 3280.831581 s ] <<<<< ..
|
|
|
|
* Number of generators 1280
|
|
|
|
.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 214.445977 s ] [ CPU TIME: 3280.859443 s ] <<<<< ..
|
|
|
|
* Number of selectors 1280
|
|
* Number of comb teeth 51
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -263.0604640246029
|
|
|
|
.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 217.502236 s ] [ CPU TIME: 3323.538949 s ] <<<<< ..
|
|
|
|
* Number of generators 1280
|
|
|
|
.. >>>>> [ RES MEM : 13.228683 GB ] [ VIRT MEM : 36.972260 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 217.502551 s ] [ CPU TIME: 3323.539209 s ] <<<<< ..
|
|
|
|
* Number of selectors 1280
|
|
* Number of comb teeth 51
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 1280
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1970342397689819E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.4079288590 0.366E-03 1.6256639099 0.0805174817 2.5184
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.232731 GB ] [ VIRT MEM : 36.984821 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 229.659739 s ] [ CPU TIME: 3576.055431 s ] <<<<< ..
|
|
|
|
* Number of generators 1280
|
|
|
|
.. >>>>> [ RES MEM : 13.232731 GB ] [ VIRT MEM : 36.984821 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 229.660029 s ] [ CPU TIME: 3576.055669 s ] <<<<< ..
|
|
|
|
* Number of selectors 1280
|
|
* Number of comb teeth 51
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.5484511409622894
|
|
|
|
Summary at N_det = 1280
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.06046402
|
|
# PT2 -0.34747216 0.00026886
|
|
# rPT2 -0.32157966 0.00024882
|
|
#
|
|
# E+PT2 -263.40793619 0.00026886
|
|
# E+rPT2 -263.38204368 0.00024882
|
|
# ============ =============================
|
|
|
|
N_det = 1280
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.872856618327019E-002
|
|
E = -263.060464024603
|
|
Variance = 1.62590897527626
|
|
PT norm = 0.283754488080902
|
|
PT2 = -0.347472161117346
|
|
rPT2 = -0.321579657416084
|
|
E+PT2 = -263.407936185720 +/- 2.688586056818792E-004
|
|
E+rPT2 = -263.382043682019 +/- 2.488241303433408E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.34291079202
|
|
Vee = 296.101077785372
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.911075961888
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3699 -263.49040919
|
|
-0.4134 -263.49258525
|
|
-0.4522 -263.48834979
|
|
-0.4821 -263.48873753
|
|
-0.5136 -263.48532833
|
|
-0.5398 -263.48615815
|
|
-0.5620 -263.48963694
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 640
|
|
* Number of unique beta determinants 638
|
|
|
|
.. >>>>> [ RES MEM : 13.232857 GB ] [ VIRT MEM : 36.984821 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 235.060302 s ] [ CPU TIME: 3643.061271 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 2560
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.5410317331552505E-02
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.0604718900 0.018702 0.165E-01
|
|
2 -263.1232078743 0.018099 0.333E-03
|
|
3 -263.1243767149 0.018639 0.248E-04
|
|
4 -263.1244675758 0.018842 0.198E-05
|
|
5 -263.1244742425 0.018886 0.153E-06
|
|
6 -263.1244747408 0.018881 0.943E-08
|
|
7 -263.1244747778 0.018879 0.986E-09
|
|
8 -263.1244747816 0.018879 0.103E-09
|
|
9 -263.1244747820 0.018879 0.883E-11
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.236080 GB ] [ VIRT MEM : 37.139446 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 235.113170 s ] [ CPU TIME: 3646.797181 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.236080 GB ] [ VIRT MEM : 37.139446 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 235.113566 s ] [ CPU TIME: 3646.825574 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.1244747819795
|
|
* S^2 of state 1 0.1887925001778593E-01
|
|
* Saved determinants 2560
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 236.809073 s ] [ CPU TIME: 3677.231404 s ] <<<<< ..
|
|
|
|
* Number of generators 2560
|
|
|
|
.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 236.809469 s ] [ CPU TIME: 3677.260481 s ] <<<<< ..
|
|
|
|
* Number of selectors 2560
|
|
* Number of comb teeth 68
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -263.1244747819795
|
|
|
|
.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 239.465106 s ] [ CPU TIME: 3713.491355 s ] <<<<< ..
|
|
|
|
* Number of generators 2560
|
|
|
|
.. >>>>> [ RES MEM : 13.236366 GB ] [ VIRT MEM : 37.139690 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 239.465399 s ] [ CPU TIME: 3713.491595 s ] <<<<< ..
|
|
|
|
* Number of selectors 2560
|
|
* Number of comb teeth 68
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 2560
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.3356687426567077E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.4181691062 0.777E-03 1.4597051961 0.0645683942 4.6452
|
|
8 -263.4185358619 0.278E-03 1.4621963246 0.0646178783 5.9948
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.261723 GB ] [ VIRT MEM : 37.170956 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 255.176624 s ] [ CPU TIME: 4213.175498 s ] <<<<< ..
|
|
|
|
* Number of generators 2560
|
|
|
|
.. >>>>> [ RES MEM : 13.261723 GB ] [ VIRT MEM : 37.170956 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 255.176919 s ] [ CPU TIME: 4213.175741 s ] <<<<< ..
|
|
|
|
* Number of selectors 2560
|
|
* Number of comb teeth 68
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.6221665921749233
|
|
|
|
Summary at N_det = 2560
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.12447478
|
|
# PT2 -0.29390716 0.00023192
|
|
# rPT2 -0.27607328 0.00021785
|
|
#
|
|
# E+PT2 -263.41838194 0.00023192
|
|
# E+rPT2 -263.40054806 0.00021785
|
|
# ============ =============================
|
|
|
|
N_det = 2560
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.887925001778593E-002
|
|
E = -263.124474781980
|
|
Variance = 1.46077115525114
|
|
PT norm = 0.254162045535156
|
|
PT2 = -0.293907157238420
|
|
rPT2 = -0.276073280135131
|
|
E+PT2 = -263.418381939218 +/- 2.319231139809008E-004
|
|
E+rPT2 = -263.400548062115 +/- 2.178503423239919E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.35322791531
|
|
Vee = 296.015459209957
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.943000903218
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.3216 -263.51280848
|
|
-0.3699 -263.50224701
|
|
-0.4134 -263.49953535
|
|
-0.4522 -263.49528059
|
|
-0.4821 -263.49426603
|
|
-0.5136 -263.49116815
|
|
-0.5398 -263.49096201
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 1121
|
|
* Number of unique beta determinants 1120
|
|
|
|
.. >>>>> [ RES MEM : 13.262028 GB ] [ VIRT MEM : 37.170956 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 260.479335 s ] [ CPU TIME: 4279.357880 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 5120
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1022634655237198E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.1244899287 0.018865 0.160E-01
|
|
2 -263.1888322215 0.016471 0.370E-03
|
|
3 -263.1902370982 0.016383 0.391E-04
|
|
4 -263.1903233547 0.016170 0.866E-05
|
|
5 -263.1903339108 0.016179 0.636E-06
|
|
6 -263.1903355058 0.016159 0.469E-07
|
|
7 -263.1903356870 0.016152 0.492E-08
|
|
8 -263.1903357065 0.016152 0.526E-09
|
|
9 -263.1903357085 0.016152 0.516E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.270885 GB ] [ VIRT MEM : 37.347675 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 260.575608 s ] [ CPU TIME: 4286.258725 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.270885 GB ] [ VIRT MEM : 37.347675 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 260.576004 s ] [ CPU TIME: 4286.287723 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.1903357085342
|
|
* S^2 of state 1 0.1615170276010244E-01
|
|
* Saved determinants 5120
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.271198 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 262.348959 s ] [ CPU TIME: 4320.105835 s ] <<<<< ..
|
|
|
|
* Number of generators 5120
|
|
|
|
.. >>>>> [ RES MEM : 13.271198 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 262.349386 s ] [ CPU TIME: 4320.136550 s ] <<<<< ..
|
|
|
|
* Number of selectors 5120
|
|
* Number of comb teeth 84
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -263.1903357085342
|
|
|
|
.. >>>>> [ RES MEM : 13.271702 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 265.012996 s ] [ CPU TIME: 4356.599474 s ] <<<<< ..
|
|
|
|
* Number of generators 5120
|
|
|
|
.. >>>>> [ RES MEM : 13.271702 GB ] [ VIRT MEM : 37.347916 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 265.013317 s ] [ CPU TIME: 4356.599743 s ] <<<<< ..
|
|
|
|
* Number of selectors 5120
|
|
* Number of comb teeth 84
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 5120
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.6129323840141297E-01
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.4327741070 0.119E-02 1.2935788477 0.0500527935 8.8380
|
|
13 -263.4332740083 0.301E-03 1.2986344525 0.0501011545 10.0777
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.326950 GB ] [ VIRT MEM : 37.402786 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 287.702024 s ] [ CPU TIME: 5177.674080 s ] <<<<< ..
|
|
|
|
* Number of generators 5120
|
|
|
|
.. >>>>> [ RES MEM : 13.326950 GB ] [ VIRT MEM : 37.402786 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 287.702341 s ] [ CPU TIME: 5177.674345 s ] <<<<< ..
|
|
|
|
* Number of selectors 5120
|
|
* Number of comb teeth 84
|
|
* pt2_n_tasks_max 1
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.6922694355126918
|
|
|
|
Summary at N_det = 5120
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.19033571
|
|
# PT2 -0.24294926 0.00028101
|
|
# rPT2 -0.23135811 0.00026760
|
|
#
|
|
# E+PT2 -263.43328497 0.00028101
|
|
# E+rPT2 -263.42169382 0.00026760
|
|
# ============ =============================
|
|
|
|
N_det = 5120
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.615170276010244E-002
|
|
E = -263.190335708534
|
|
Variance = 1.29880758532256
|
|
PT norm = 0.223831416765382
|
|
PT2 = -0.242949264021784
|
|
rPT2 = -0.231358106483480
|
|
E+PT2 = -263.433284972556 +/- 2.810121107405992E-004
|
|
E+rPT2 = -263.421693815018 +/- 2.676049672413973E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.41356422961
|
|
Vee = 295.964039533141
|
|
Vecp = 0.000000000000000E+000
|
|
T = 262.988895967779
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2761 -263.53110279
|
|
-0.3216 -263.52284502
|
|
-0.3699 -263.51344173
|
|
-0.4134 -263.50883301
|
|
-0.4522 -263.50419212
|
|
-0.4821 -263.50215964
|
|
-0.5136 -263.49899107
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 2022
|
|
* Number of unique beta determinants 2022
|
|
|
|
.. >>>>> [ RES MEM : 13.327541 GB ] [ VIRT MEM : 37.402786 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 293.793368 s ] [ CPU TIME: 5259.766871 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 10240
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1967820152640343E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.1903553704 0.016158 0.145E-01
|
|
2 -263.2493702890 0.012529 0.349E-03
|
|
3 -263.2507195662 0.012994 0.300E-04
|
|
4 -263.2508059471 0.012980 0.498E-05
|
|
5 -263.2508163967 0.013009 0.963E-06
|
|
6 -263.2508184135 0.013010 0.687E-07
|
|
7 -263.2508186807 0.013011 0.915E-08
|
|
8 -263.2508187172 0.013012 0.112E-08
|
|
9 -263.2508187215 0.013013 0.115E-09
|
|
10 -263.2508187219 0.013013 0.115E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.342476 GB ] [ VIRT MEM : 37.600151 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 294.014052 s ] [ CPU TIME: 5275.604789 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.339252 GB ] [ VIRT MEM : 37.595562 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 294.014919 s ] [ CPU TIME: 5275.667970 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.2508187219067
|
|
* S^2 of state 1 0.1301258973280780E-01
|
|
* Saved determinants 10240
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.341686 GB ] [ VIRT MEM : 37.596039 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 296.279331 s ] [ CPU TIME: 5319.759102 s ] <<<<< ..
|
|
|
|
* Number of generators 10240
|
|
|
|
.. >>>>> [ RES MEM : 13.341686 GB ] [ VIRT MEM : 37.596039 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 296.279743 s ] [ CPU TIME: 5319.789112 s ] <<<<< ..
|
|
|
|
* Number of selectors 10240
|
|
* Number of comb teeth 99
|
|
* pt2_n_tasks_max 2
|
|
* PT2 Energy denominator -263.2508187219067
|
|
|
|
.. >>>>> [ RES MEM : 13.339787 GB ] [ VIRT MEM : 37.588226 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 299.297511 s ] [ CPU TIME: 5362.571991 s ] <<<<< ..
|
|
|
|
* Number of generators 10240
|
|
|
|
.. >>>>> [ RES MEM : 13.339787 GB ] [ VIRT MEM : 37.588226 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 299.297828 s ] [ CPU TIME: 5362.572254 s ] <<<<< ..
|
|
|
|
* Number of selectors 10240
|
|
* Number of comb teeth 99
|
|
* pt2_n_tasks_max 2
|
|
* Number of tasks 10576
|
|
* Number of fragmented tasks 336
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.1167822360992432
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.4481489599 0.134E-02 1.1487147490 0.0374349822 8.8879
|
|
7 -263.4491610359 0.778E-03 1.1585879545 0.0375300269 10.9088
|
|
9 -263.4489539153 0.634E-03 1.1574408728 0.0374937783 12.2989
|
|
12 -263.4487382891 0.450E-03 1.1564226148 0.0374549072 14.1212
|
|
14 -263.4488644417 0.389E-03 1.1573688087 0.0374741737 15.4401
|
|
17 -263.4490150962 0.439E-03 1.1587162952 0.0374911600 16.8151
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.469551 GB ] [ VIRT MEM : 37.701214 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 326.868954 s ] [ CPU TIME: 6682.310086 s ] <<<<< ..
|
|
|
|
* Number of generators 10240
|
|
|
|
.. >>>>> [ RES MEM : 13.469551 GB ] [ VIRT MEM : 37.701214 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 326.869280 s ] [ CPU TIME: 6682.310360 s ] <<<<< ..
|
|
|
|
* Number of selectors 10240
|
|
* Number of comb teeth 99
|
|
* pt2_n_tasks_max 2
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.7526404060711401
|
|
|
|
Summary at N_det = 10240
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.25081872
|
|
# PT2 -0.19808705 0.00042812
|
|
# rPT2 -0.19093100 0.00041265
|
|
#
|
|
# E+PT2 -263.44890577 0.00042812
|
|
# E+rPT2 -263.44174972 0.00041265
|
|
# ============ =============================
|
|
|
|
N_det = 10240
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 1.301258973280780E-002
|
|
E = -263.250818721907
|
|
Variance = 1.15766478153878
|
|
PT norm = 0.193596898683102
|
|
PT2 = -0.198087050818730
|
|
rPT2 = -0.190931002813344
|
|
E+PT2 = -263.448905772725 +/- 4.281189377344303E-004
|
|
E+rPT2 = -263.441749724720 +/- 4.126528097983551E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.50542447911
|
|
Vee = 295.941166991259
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.043145745790
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.2314 -263.53647071
|
|
-0.2761 -263.53393480
|
|
-0.3216 -263.52832988
|
|
-0.3699 -263.52093814
|
|
-0.4134 -263.51626006
|
|
-0.4522 -263.51179697
|
|
-0.4821 -263.50937617
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 4051
|
|
* Number of unique beta determinants 4050
|
|
|
|
.. >>>>> [ RES MEM : 13.470348 GB ] [ VIRT MEM : 37.701214 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 332.300132 s ] [ CPU TIME: 6752.405223 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 20480
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.3925250470638275E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.2508286943 0.013017 0.113E-01
|
|
2 -263.3000493994 0.009285 0.306E-03
|
|
3 -263.3012067414 0.009594 0.451E-04
|
|
4 -263.3013023516 0.009601 0.101E-04
|
|
5 -263.3013214126 0.009647 0.115E-05
|
|
6 -263.3013252390 0.009661 0.134E-06
|
|
7 -263.3013258030 0.009664 0.183E-07
|
|
8 -263.3013258806 0.009664 0.238E-08
|
|
9 -263.3013258906 0.009664 0.317E-09
|
|
10 -263.3013258919 0.009664 0.383E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.496269 GB ] [ VIRT MEM : 37.820335 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 332.881474 s ] [ CPU TIME: 6794.116822 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.486290 GB ] [ VIRT MEM : 37.806465 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 332.883143 s ] [ CPU TIME: 6794.237064 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.3013258919127
|
|
* S^2 of state 1 0.9663974123904750E-02
|
|
* Saved determinants 20480
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.490841 GB ] [ VIRT MEM : 37.806465 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 335.037022 s ] [ CPU TIME: 6846.372608 s ] <<<<< ..
|
|
|
|
* Number of generators 20480
|
|
|
|
.. >>>>> [ RES MEM : 13.490841 GB ] [ VIRT MEM : 37.806465 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 335.037459 s ] [ CPU TIME: 6846.404189 s ] <<<<< ..
|
|
|
|
* Number of selectors 20480
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
* PT2 Energy denominator -263.3013258919127
|
|
|
|
.. >>>>> [ RES MEM : 13.479774 GB ] [ VIRT MEM : 37.797184 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 337.694496 s ] [ CPU TIME: 6882.994300 s ] <<<<< ..
|
|
|
|
* Number of generators 20480
|
|
|
|
.. >>>>> [ RES MEM : 13.479774 GB ] [ VIRT MEM : 37.797184 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 337.694832 s ] [ CPU TIME: 6882.994584 s ] <<<<< ..
|
|
|
|
* Number of selectors 20480
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
* Number of tasks 21214
|
|
* Number of fragmented tasks 367
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.2277225911617279
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.4641109745 0.184E-02 1.0383456135 0.0281131277 11.1625
|
|
6 -263.4634745798 0.830E-03 1.0287895937 0.0281090255 13.4774
|
|
8 -263.4633706978 0.578E-03 1.0291895942 0.0280741168 15.6174
|
|
11 -263.4633163228 0.397E-03 1.0295412115 0.0280547914 17.5201
|
|
12 -263.4634689608 0.394E-03 1.0307300239 0.0280764969 19.6022
|
|
15 -263.4635549437 0.338E-03 1.0322390482 0.0280744482 22.2998
|
|
19 -263.4635230048 0.335E-03 1.0327085321 0.0280595231 24.1341
|
|
20 -263.4635334490 0.286E-03 1.0325963949 0.0280647813 25.1441
|
|
24 -263.4636717953 0.220E-03 1.0335589478 0.0280841056 27.8677
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.693253 GB ] [ VIRT MEM : 37.981728 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 376.112789 s ] [ CPU TIME: 9021.165603 s ] <<<<< ..
|
|
|
|
* Number of generators 20480
|
|
|
|
.. >>>>> [ RES MEM : 13.693253 GB ] [ VIRT MEM : 37.981728 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 376.113139 s ] [ CPU TIME: 9021.165902 s ] <<<<< ..
|
|
|
|
* Number of selectors 20480
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 3
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8000246928105832
|
|
|
|
Summary at N_det = 20480
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.30132589
|
|
# PT2 -0.16227007 0.00019699
|
|
# rPT2 -0.15783875 0.00019161
|
|
#
|
|
# E+PT2 -263.46359596 0.00019699
|
|
# E+rPT2 -263.45916464 0.00019161
|
|
# ============ =============================
|
|
|
|
N_det = 20480
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 9.663974123904750E-003
|
|
E = -263.301325891913
|
|
Variance = 1.03285077849183
|
|
PT norm = 0.167555859805988
|
|
PT2 = -0.162270066691374
|
|
rPT2 = -0.157838749150963
|
|
E+PT2 = -263.463595958604 +/- 1.969872130255346E-004
|
|
E+rPT2 = -263.459164641064 +/- 1.916078296918411E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.48622111951
|
|
Vee = 295.863440011441
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.051162195997
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1909 -263.54222784
|
|
-0.2314 -263.53933221
|
|
-0.2761 -263.53675410
|
|
-0.3216 -263.53233179
|
|
-0.3699 -263.52633194
|
|
-0.4134 -263.52200783
|
|
-0.4522 -263.51790327
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 7669
|
|
* Number of unique beta determinants 7669
|
|
|
|
.. >>>>> [ RES MEM : 13.695389 GB ] [ VIRT MEM : 37.981728 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 381.626808 s ] [ CPU TIME: 9101.729567 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 40960
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.7710128277540207E-01
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.3013286707 0.009662 0.815E-02
|
|
2 -263.3384720769 0.006363 0.287E-03
|
|
3 -263.3393841554 0.006533 0.584E-04
|
|
4 -263.3394739747 0.006515 0.762E-05
|
|
5 -263.3394911489 0.006517 0.610E-06
|
|
6 -263.3394937860 0.006517 0.885E-07
|
|
7 -263.3394941789 0.006518 0.148E-07
|
|
8 -263.3394942443 0.006518 0.236E-08
|
|
9 -263.3394942546 0.006518 0.373E-09
|
|
10 -263.3394942562 0.006518 0.541E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.738712 GB ] [ VIRT MEM : 38.026596 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 383.261769 s ] [ CPU TIME: 9219.153124 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 13.718651 GB ] [ VIRT MEM : 37.998756 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 383.264808 s ] [ CPU TIME: 9219.371679 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.3394942562198
|
|
* S^2 of state 1 0.6518261065154363E-02
|
|
* Saved determinants 40960
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 13.707825 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 385.599914 s ] [ CPU TIME: 9278.571748 s ] <<<<< ..
|
|
|
|
* Number of generators 40960
|
|
|
|
.. >>>>> [ RES MEM : 13.707825 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 385.600412 s ] [ CPU TIME: 9278.607781 s ] <<<<< ..
|
|
|
|
* Number of selectors 40960
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
* PT2 Energy denominator -263.3394942562198
|
|
|
|
.. >>>>> [ RES MEM : 13.707260 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 388.260175 s ] [ CPU TIME: 9315.408562 s ] <<<<< ..
|
|
|
|
* Number of generators 40960
|
|
|
|
.. >>>>> [ RES MEM : 13.707260 GB ] [ VIRT MEM : 37.984020 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 388.260555 s ] [ CPU TIME: 9315.408887 s ] <<<<< ..
|
|
|
|
* Number of selectors 40960
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
* Number of tasks 47818
|
|
* Number of fragmented tasks 5748
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.4496032416820526
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.4766511029 0.112E-02 0.9463549882 0.0216187513 13.7699
|
|
4 -263.4772780014 0.112E-02 0.9491939817 0.0217315535 14.8007
|
|
5 -263.4770572625 0.897E-03 0.9466637952 0.0217161104 15.8163
|
|
6 -263.4765216890 0.910E-03 0.9426713827 0.0216426150 18.0735
|
|
7 -263.4766367094 0.789E-03 0.9418557375 0.0216893442 19.3443
|
|
8 -263.4765376245 0.691E-03 0.9399942682 0.0216934280 20.8053
|
|
9 -263.4767477205 0.666E-03 0.9430518204 0.0216971665 23.0567
|
|
11 -263.4769916025 0.592E-03 0.9444692376 0.0217427785 25.9552
|
|
14 -263.4767400129 0.530E-03 0.9442061882 0.0216782089 29.0857
|
|
15 -263.4766970922 0.494E-03 0.9434869054 0.0216778493 30.1923
|
|
18 -263.4767083911 0.395E-03 0.9438949703 0.0216716107 31.3252
|
|
19 -263.4768388713 0.363E-03 0.9453305633 0.0216823004 33.7966
|
|
20 -263.4767888019 0.348E-03 0.9446668532 0.0216805070 34.9412
|
|
23 -263.4768957359 0.292E-03 0.9452926643 0.0216991097 36.6553
|
|
24 -263.4769227629 0.281E-03 0.9452511473 0.0217069316 38.8734
|
|
27 -263.4768294404 0.289E-03 0.9444856830 0.0216956412 40.5373
|
|
28 -263.4768974381 0.299E-03 0.9456006058 0.0216953337 42.0343
|
|
29 -263.4768274420 0.297E-03 0.9450479406 0.0216860789 43.4452
|
|
31 -263.4767605406 0.234E-03 0.9443965289 0.0216797396 45.4232
|
|
32 -263.4767371058 0.234E-03 0.9440942766 0.0216782155 46.5242
|
|
34 -263.4767029926 0.201E-03 0.9438895913 0.0216730924 48.5104
|
|
35 -263.4767203248 0.195E-03 0.9442105572 0.0216720813 49.7525
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.059193 GB ] [ VIRT MEM : 38.287285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 447.378443 s ] [ CPU TIME: 12981.552729 s ] <<<<< ..
|
|
|
|
* Number of generators 40960
|
|
|
|
.. >>>>> [ RES MEM : 14.059193 GB ] [ VIRT MEM : 38.287285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 447.378826 s ] [ CPU TIME: 12981.553058 s ] <<<<< ..
|
|
|
|
* Number of selectors 40960
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 5
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8329280180029496
|
|
|
|
Summary at N_det = 40960
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.33949426
|
|
# PT2 -0.13722607 0.00019499
|
|
# rPT2 -0.13431518 0.00019085
|
|
#
|
|
# E+PT2 -263.47672032 0.00019499
|
|
# E+rPT2 -263.47380944 0.00019085
|
|
# ============ =============================
|
|
|
|
N_det = 40960
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 6.518261065154363E-003
|
|
E = -263.339494256220
|
|
Variance = 0.944210557197832
|
|
PT norm = 0.147214405718471
|
|
PT2 = -0.137226068572046
|
|
rPT2 = -0.134315179097399
|
|
E+PT2 = -263.476720324792 +/- 1.949876862102656E-004
|
|
E+rPT2 = -263.473809435317 +/- 1.908515362106227E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.48874408781
|
|
Vee = 295.809540940444
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.069415870988
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1578 -263.55742847
|
|
-0.1909 -263.54900604
|
|
-0.2314 -263.54430753
|
|
-0.2761 -263.54093172
|
|
-0.3216 -263.53670798
|
|
-0.3699 -263.53134374
|
|
-0.4134 -263.52724026
|
|
=========== ===================
|
|
|
|
* Number of unique alpha determinants 14743
|
|
* Number of unique beta determinants 14726
|
|
|
|
.. >>>>> [ RES MEM : 14.066536 GB ] [ VIRT MEM : 38.287285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 453.220772 s ] [ CPU TIME: 13085.941002 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 81920
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.1523202657699585
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.3394948007 0.006518 0.550E-02
|
|
2 -263.3663683359 0.004439 0.273E-03
|
|
3 -263.3671120897 0.004560 0.602E-04
|
|
4 -263.3672024965 0.004562 0.543E-05
|
|
5 -263.3672178572 0.004558 0.433E-06
|
|
6 -263.3672198731 0.004558 0.669E-07
|
|
7 -263.3672201806 0.004559 0.120E-07
|
|
8 -263.3672202375 0.004559 0.208E-08
|
|
9 -263.3672202473 0.004559 0.343E-09
|
|
10 -263.3672202489 0.004559 0.564E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.149048 GB ] [ VIRT MEM : 38.386013 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 458.002340 s ] [ CPU TIME: 13429.339666 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.108944 GB ] [ VIRT MEM : 38.330341 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 458.007637 s ] [ CPU TIME: 13429.720639 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.3672202488697
|
|
* S^2 of state 1 0.4559470541293962E-02
|
|
* Saved determinants 81920
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.078419 GB ] [ VIRT MEM : 38.295143 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 461.189221 s ] [ CPU TIME: 13501.756403 s ] <<<<< ..
|
|
|
|
* Number of generators 81920
|
|
|
|
.. >>>>> [ RES MEM : 14.078419 GB ] [ VIRT MEM : 38.295143 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 461.189801 s ] [ CPU TIME: 13501.798623 s ] <<<<< ..
|
|
|
|
* Number of selectors 81920
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
* PT2 Energy denominator -263.3672202488697
|
|
|
|
.. >>>>> [ RES MEM : 14.088387 GB ] [ VIRT MEM : 38.304932 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 463.864906 s ] [ CPU TIME: 13539.588414 s ] <<<<< ..
|
|
|
|
* Number of generators 81920
|
|
|
|
.. >>>>> [ RES MEM : 14.088387 GB ] [ VIRT MEM : 38.304932 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 463.865400 s ] [ CPU TIME: 13539.588853 s ] <<<<< ..
|
|
|
|
* Number of selectors 81920
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
* Number of tasks 98586
|
|
* Number of fragmented tasks 7157
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 0.8933645427227020
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.4893221573 0.868E-03 0.8936629395 0.0178155601 21.0567
|
|
4 -263.4888402382 0.787E-03 0.8879519557 0.0177756924 24.2306
|
|
5 -263.4887041951 0.562E-03 0.8861934695 0.0177730713 26.5026
|
|
6 -263.4881549390 0.847E-03 0.8831518208 0.0176800959 28.9854
|
|
7 -263.4886152697 0.830E-03 0.8885179654 0.0177113583 32.3256
|
|
8 -263.4884833637 0.727E-03 0.8865002268 0.0177075164 34.1681
|
|
9 -263.4884046190 0.657E-03 0.8856847222 0.0176997351 36.6816
|
|
11 -263.4884894037 0.572E-03 0.8862907443 0.0177078359 39.0189
|
|
12 -263.4883163956 0.566E-03 0.8852348152 0.0176793029 40.8017
|
|
14 -263.4879449385 0.565E-03 0.8815864296 0.0176392858 43.8356
|
|
15 -263.4878310308 0.549E-03 0.8813550138 0.0176142565 46.0735
|
|
17 -263.4878578482 0.513E-03 0.8818649667 0.0176112897 47.6077
|
|
18 -263.4877546873 0.494E-03 0.8807685638 0.0176033443 48.6310
|
|
19 -263.4875049758 0.531E-03 0.8783218827 0.0175765393 51.7196
|
|
20 -263.4873078191 0.542E-03 0.8762946896 0.0175570264 53.1000
|
|
22 -263.4872787491 0.506E-03 0.8755328528 0.0175608108 56.0699
|
|
23 -263.4873245813 0.474E-03 0.8751185836 0.0175793240 58.2381
|
|
26 -263.4873747779 0.427E-03 0.8759059657 0.0175812465 59.8230
|
|
27 -263.4873565892 0.411E-03 0.8755558038 0.0175821417 61.8767
|
|
28 -263.4873457076 0.396E-03 0.8755148079 0.0175802538 63.3799
|
|
29 -263.4872784629 0.358E-03 0.8754631184 0.0175635442 66.9227
|
|
30 -263.4873531897 0.354E-03 0.8759698401 0.0175747396 69.4391
|
|
32 -263.4872905617 0.344E-03 0.8753394884 0.0175682952 71.3897
|
|
34 -263.4872072711 0.323E-03 0.8744633331 0.0175615191 74.6286
|
|
35 -263.4871371311 0.321E-03 0.8737538543 0.0175545359 76.4265
|
|
36 -263.4871389013 0.322E-03 0.8739759276 0.0175505114 77.5739
|
|
39 -263.4871038085 0.307E-03 0.8739333818 0.0175416282 79.5826
|
|
41 -263.4871392316 0.285E-03 0.8748061371 0.0175372400 82.6802
|
|
42 -263.4872143006 0.278E-03 0.8751029343 0.0175510245 85.8448
|
|
45 -263.4872076919 0.260E-03 0.8749983158 0.0175499000 86.9284
|
|
47 -263.4870639832 0.267E-03 0.8737786357 0.0175324936 90.1330
|
|
49 -263.4871156740 0.259E-03 0.8741434295 0.0175400853 91.6454
|
|
50 -263.4871205236 0.241E-03 0.8743107808 0.0175384224 93.3098
|
|
51 -263.4871495028 0.238E-03 0.8744643139 0.0175431728 94.7539
|
|
54 -263.4871583254 0.208E-03 0.8744081130 0.0175464617 98.5520
|
|
60 -263.4872355287 0.189E-03 0.8750180308 0.0175564098 100.9553
|
|
62 -263.4871891467 0.186E-03 0.8746435746 0.0175506554 102.3094
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.806057 GB ] [ VIRT MEM : 38.915318 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 574.668623 s ] [ CPU TIME: 20899.706541 s ] <<<<< ..
|
|
|
|
* Number of generators 81920
|
|
|
|
.. >>>>> [ RES MEM : 14.806057 GB ] [ VIRT MEM : 38.915318 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 574.669112 s ] [ CPU TIME: 20899.706975 s ] <<<<< ..
|
|
|
|
* Number of selectors 81920
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 9
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8553815521266663
|
|
|
|
Summary at N_det = 81920
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.36722025
|
|
# PT2 -0.11996890 0.00018568
|
|
# rPT2 -0.11789968 0.00018248
|
|
#
|
|
# E+PT2 -263.48718915 0.00018568
|
|
# E+rPT2 -263.48511993 0.00018248
|
|
# ============ =============================
|
|
|
|
N_det = 81920
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.559470541293962E-003
|
|
E = -263.367220248870
|
|
Variance = 0.874643574595314
|
|
PT norm = 0.132478886572752
|
|
PT2 = -0.119968897790196
|
|
rPT2 = -0.117899681116616
|
|
E+PT2 = -263.487189146660 +/- 1.856785612727247E-004
|
|
E+rPT2 = -263.485119929986 +/- 1.824759880892662E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.48091679061
|
|
Vee = 295.755827173826
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.087576347760
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1343 -263.56635437
|
|
-0.1578 -263.56126731
|
|
-0.1909 -263.55379188
|
|
-0.2314 -263.54860948
|
|
-0.2761 -263.54481945
|
|
-0.3216 -263.54066906
|
|
-0.3699 -263.53568749
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 27989
|
|
* Number of unique alpha determinants 28244
|
|
|
|
.. >>>>> [ RES MEM : 14.821243 GB ] [ VIRT MEM : 38.918285 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 587.423753 s ] [ CPU TIME: 21097.261285 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 163840
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.3008468933403492
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.3672203289 0.004560 0.358E-02
|
|
2 -263.3860330606 0.003152 0.211E-03
|
|
3 -263.3865871996 0.003196 0.476E-04
|
|
4 -263.3866637096 0.003189 0.473E-05
|
|
5 -263.3866782957 0.003172 0.452E-06
|
|
6 -263.3866806454 0.003171 0.929E-07
|
|
7 -263.3866811355 0.003172 0.205E-07
|
|
8 -263.3866812368 0.003173 0.339E-08
|
|
9 -263.3866812521 0.003173 0.483E-09
|
|
10 -263.3866812543 0.003173 0.702E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.012489 GB ] [ VIRT MEM : 39.141953 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 668.852700 s ] [ CPU TIME: 22327.695976 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 14.932083 GB ] [ VIRT MEM : 39.031105 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 668.863471 s ] [ CPU TIME: 22328.469999 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.3866812543179
|
|
* S^2 of state 1 0.3172996105977212E-02
|
|
* Saved determinants 163840
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 14.861843 GB ] [ VIRT MEM : 38.957371 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 673.067058 s ] [ CPU TIME: 22415.548764 s ] <<<<< ..
|
|
|
|
* Number of generators 163837
|
|
|
|
.. >>>>> [ RES MEM : 14.861843 GB ] [ VIRT MEM : 38.957371 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 673.067842 s ] [ CPU TIME: 22415.606023 s ] <<<<< ..
|
|
|
|
* Number of selectors 163837
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 17
|
|
* PT2 Energy denominator -263.3866812543179
|
|
|
|
.. >>>>> [ RES MEM : 14.883381 GB ] [ VIRT MEM : 38.977398 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 676.162341 s ] [ CPU TIME: 22460.405194 s ] <<<<< ..
|
|
|
|
* Number of generators 163837
|
|
|
|
.. >>>>> [ RES MEM : 14.883381 GB ] [ VIRT MEM : 38.977398 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 676.163061 s ] [ CPU TIME: 22460.405840 s ] <<<<< ..
|
|
|
|
* Number of selectors 163837
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 17
|
|
* Number of tasks 194642
|
|
* Number of fragmented tasks 8457
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 1.780887063555419
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.4970423998 0.119E-02 0.8407995205 0.0152137274 38.2577
|
|
4 -263.4967042951 0.108E-02 0.8398564793 0.0151367756 44.4363
|
|
6 -263.4958550775 0.830E-03 0.8292946875 0.0150832548 48.9187
|
|
7 -263.4957334741 0.645E-03 0.8280857574 0.0150713785 51.0368
|
|
8 -263.4954605029 0.654E-03 0.8257450257 0.0150383511 56.8206
|
|
9 -263.4955663151 0.524E-03 0.8274373552 0.0150344376 62.1282
|
|
11 -263.4953226735 0.466E-03 0.8267285961 0.0149829911 63.6612
|
|
12 -263.4951611059 0.456E-03 0.8248131626 0.0149702616 67.6592
|
|
13 -263.4950027203 0.448E-03 0.8226782152 0.0149646726 70.7475
|
|
14 -263.4949897749 0.415E-03 0.8222278044 0.0149669186 74.0992
|
|
15 -263.4947981658 0.462E-03 0.8196983700 0.0149584580 78.4062
|
|
17 -263.4949303218 0.427E-03 0.8213674444 0.0149646115 80.3142
|
|
19 -263.4950103731 0.414E-03 0.8221671773 0.0149748024 84.3132
|
|
20 -263.4949606673 0.396E-03 0.8221876671 0.0149618888 89.1522
|
|
21 -263.4949929955 0.377E-03 0.8222933676 0.0149682097 91.1782
|
|
23 -263.4946840166 0.389E-03 0.8199305293 0.0149255095 93.7598
|
|
24 -263.4946854182 0.373E-03 0.8198483554 0.0149272910 96.0232
|
|
25 -263.4945589689 0.397E-03 0.8192489779 0.0149028016 100.0832
|
|
26 -263.4945797985 0.381E-03 0.8192800789 0.0149074087 101.4772
|
|
27 -263.4946608214 0.376E-03 0.8197917060 0.0149195277 105.1144
|
|
28 -263.4947094465 0.355E-03 0.8199033888 0.0149289001 111.0372
|
|
30 -263.4947227014 0.332E-03 0.8201528248 0.0149291925 114.3862
|
|
31 -263.4946695238 0.319E-03 0.8196566445 0.0149229819 115.3942
|
|
32 -263.4946258489 0.312E-03 0.8194593631 0.0149144466 119.5332
|
|
35 -263.4945472894 0.300E-03 0.8185724509 0.0149086039 126.5992
|
|
38 -263.4946117209 0.302E-03 0.8188662449 0.0149206088 128.6523
|
|
40 -263.4947234884 0.299E-03 0.8199671042 0.0149316663 129.7665
|
|
41 -263.4947019495 0.294E-03 0.8200026933 0.0149253033 133.9762
|
|
43 -263.4947264727 0.283E-03 0.8202883828 0.0149264106 139.9642
|
|
45 -263.4947186905 0.270E-03 0.8203236606 0.0149237504 143.3239
|
|
47 -263.4948578985 0.245E-03 0.8215317979 0.0149415770 146.4442
|
|
48 -263.4948412493 0.241E-03 0.8213790140 0.0149394140 148.3762
|
|
51 -263.4947901904 0.235E-03 0.8211526878 0.0149296764 152.6043
|
|
52 -263.4947538473 0.233E-03 0.8208892213 0.0149243768 156.1553
|
|
54 -263.4947894457 0.230E-03 0.8209126303 0.0149327911 157.5122
|
|
56 -263.4948257096 0.223E-03 0.8213139009 0.0149360091 158.9258
|
|
58 -263.4948258902 0.218E-03 0.8214674169 0.0149334225 164.6076
|
|
62 -263.4949715567 0.221E-03 0.8230960788 0.0149455747 168.2342
|
|
63 -263.4950284435 0.214E-03 0.8236426793 0.0149509615 169.8402
|
|
65 -263.4950279663 0.208E-03 0.8236537077 0.0149507289 171.9083
|
|
67 -263.4950533640 0.208E-03 0.8239587445 0.0149522647 174.7638
|
|
73 -263.4950388128 0.207E-03 0.8239455375 0.0149485185 179.8365
|
|
76 -263.4950567353 0.197E-03 0.8243003432 0.0149482195 182.3674
|
|
77 -263.4950427489 0.194E-03 0.8241836340 0.0149463774 184.3515
|
|
78 -263.4950255098 0.193E-03 0.8239851870 0.0149449765 187.6747
|
|
80 -263.4949677760 0.194E-03 0.8235238787 0.0149370511 188.8594
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.376751 GB ] [ VIRT MEM : 39.177303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 874.374989 s ] [ CPU TIME: 36038.505598 s ] <<<<< ..
|
|
|
|
* Number of generators 163837
|
|
|
|
.. >>>>> [ RES MEM : 15.376751 GB ] [ VIRT MEM : 39.177303 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 874.375661 s ] [ CPU TIME: 36038.506214 s ] <<<<< ..
|
|
|
|
* Number of selectors 163837
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 17
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8704321772634778
|
|
|
|
Summary at N_det = 163840
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.38668125
|
|
# PT2 -0.10829400 0.00019196
|
|
# rPT2 -0.10670013 0.00018913
|
|
#
|
|
# E+PT2 -263.49497526 0.00019196
|
|
# E+rPT2 -263.49338138 0.00018913
|
|
# ============ =============================
|
|
|
|
N_det = 163840
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.172996105977212E-003
|
|
E = -263.386681254318
|
|
Variance = 0.823609147083616
|
|
PT norm = 0.122220582424997
|
|
PT2 = -0.108294003389209
|
|
rPT2 = -0.106700130626942
|
|
E+PT2 = -263.494975257707 +/- 1.919563560278563E-004
|
|
E+rPT2 = -263.493381384945 +/- 1.891311395076290E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.47124556771
|
|
Vee = 295.714350008645
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.099921284592
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1179 -263.57208975
|
|
-0.1343 -263.56872171
|
|
-0.1578 -263.56404190
|
|
-0.1909 -263.55723781
|
|
-0.2314 -263.55199027
|
|
-0.2761 -263.54803680
|
|
-0.3216 -263.54396829
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 53059
|
|
* Number of unique alpha determinants 53538
|
|
|
|
.. >>>>> [ RES MEM : 15.435204 GB ] [ VIRT MEM : 39.208076 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 890.463147 s ] [ CPU TIME: 36463.642067 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 327680
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 0.5928544513881207
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.3866812998 0.003173 0.216E-02
|
|
2 -263.3988696710 0.002525 0.141E-03
|
|
3 -263.3992614105 0.002588 0.327E-04
|
|
4 -263.3993191558 0.002595 0.437E-05
|
|
5 -263.3993327213 0.002581 0.481E-06
|
|
6 -263.3993353091 0.002580 0.109E-06
|
|
7 -263.3993359192 0.002582 0.260E-07
|
|
8 -263.3993360528 0.002583 0.455E-08
|
|
9 -263.3993360741 0.002583 0.736E-09
|
|
10 -263.3993360776 0.002583 0.135E-09
|
|
11 -263.3993360782 0.002583 0.265E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.600380 GB ] [ VIRT MEM : 39.417084 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1014.802093 s ] [ CPU TIME: 40251.673998 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 15.278275 GB ] [ VIRT MEM : 39.049397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1014.842578 s ] [ CPU TIME: 40254.583391 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.3993360781795
|
|
* S^2 of state 1 0.2582854070326105E-02
|
|
* Saved determinants 327680
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.280785 GB ] [ VIRT MEM : 39.049397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1021.799372 s ] [ CPU TIME: 40366.261967 s ] <<<<< ..
|
|
|
|
* Number of generators 327670
|
|
|
|
.. >>>>> [ RES MEM : 15.280785 GB ] [ VIRT MEM : 39.049397 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1021.800547 s ] [ CPU TIME: 40366.346659 s ] <<<<< ..
|
|
|
|
* Number of selectors 327670
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 33
|
|
* PT2 Energy denominator -263.3993360781795
|
|
|
|
.. >>>>> [ RES MEM : 15.286388 GB ] [ VIRT MEM : 39.047455 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1024.965273 s ] [ CPU TIME: 40413.497553 s ] <<<<< ..
|
|
|
|
* Number of generators 327670
|
|
|
|
.. >>>>> [ RES MEM : 15.286388 GB ] [ VIRT MEM : 39.047455 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1024.966308 s ] [ CPU TIME: 40413.498525 s ] <<<<< ..
|
|
|
|
* Number of selectors 327670
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 33
|
|
* Number of tasks 377414
|
|
* Number of fragmented tasks 9440
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 3.555932078137994
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.4992233476 0.611E-03 0.7810014307 0.0132329929 72.3744
|
|
4 -263.4987301794 0.631E-03 0.7776830191 0.0131523704 74.2893
|
|
5 -263.4990740812 0.601E-03 0.7821360573 0.0131731495 82.4254
|
|
6 -263.4992633659 0.541E-03 0.7827711769 0.0132172100 96.7864
|
|
7 -263.4997519524 0.679E-03 0.7879150748 0.0132702192 98.6346
|
|
8 -263.5001808917 0.798E-03 0.7907184283 0.0133391599 106.0126
|
|
9 -263.4996914433 0.856E-03 0.7861946568 0.0132822725 113.7745
|
|
11 -263.4992359649 0.681E-03 0.7820153284 0.0132301840 115.3974
|
|
12 -263.4992291418 0.620E-03 0.7812891625 0.0132381145 119.4192
|
|
13 -263.4990351359 0.603E-03 0.7790495777 0.0132228977 127.1094
|
|
15 -263.4993709869 0.564E-03 0.7805308734 0.0132861314 130.7415
|
|
17 -263.4992110185 0.531E-03 0.7787695269 0.0132740277 136.7984
|
|
18 -263.4993828399 0.530E-03 0.7805669989 0.0132917200 139.6204
|
|
19 -263.4994227220 0.494E-03 0.7805849841 0.0133009783 149.3708
|
|
20 -263.4995063047 0.476E-03 0.7818747987 0.0133027401 158.1304
|
|
22 -263.4995664274 0.434E-03 0.7821134862 0.0133181731 165.6274
|
|
24 -263.4995173987 0.400E-03 0.7816799717 0.0133127626 170.1164
|
|
27 -263.4996686935 0.391E-03 0.7830521645 0.0133296065 185.4484
|
|
29 -263.4998069720 0.380E-03 0.7832613407 0.0133645888 197.1429
|
|
30 -263.4999783031 0.385E-03 0.7853130383 0.0133761725 198.1859
|
|
32 -263.4998377211 0.351E-03 0.7843968624 0.0133532984 201.9034
|
|
34 -263.4997895359 0.366E-03 0.7841255129 0.0133448368 206.4724
|
|
36 -263.4998497137 0.378E-03 0.7846294894 0.0133524801 214.6844
|
|
38 -263.4998911469 0.372E-03 0.7846836671 0.0133613012 225.8550
|
|
39 -263.5000356622 0.390E-03 0.7859174519 0.0133792848 227.2145
|
|
42 -263.5001119509 0.377E-03 0.7865925079 0.0133880752 237.6664
|
|
45 -263.5001957627 0.374E-03 0.7874846333 0.0133958891 239.3034
|
|
46 -263.5001528199 0.368E-03 0.7871362716 0.0133900587 245.2424
|
|
49 -263.5001791274 0.331E-03 0.7870655107 0.0133980464 253.8294
|
|
51 -263.5002003292 0.332E-03 0.7875048840 0.0133962066 259.8764
|
|
53 -263.5001800636 0.327E-03 0.7872595079 0.0133953711 262.4971
|
|
56 -263.5001323991 0.313E-03 0.7867608011 0.0133912090 267.2874
|
|
58 -263.5001213234 0.288E-03 0.7868687546 0.0133864796 277.3316
|
|
61 -263.5003053529 0.304E-03 0.7886548707 0.0134056089 278.3405
|
|
62 -263.5003579947 0.286E-03 0.7891355870 0.0134112016 287.1174
|
|
68 -263.5004501155 0.275E-03 0.7900188508 0.0134208824 290.0030
|
|
69 -263.5004400366 0.271E-03 0.7900365496 0.0134183591 305.2952
|
|
75 -263.5005845504 0.255E-03 0.7913301762 0.0134350194 311.7958
|
|
78 -263.5005614289 0.245E-03 0.7909152204 0.0134352371 314.4250
|
|
80 -263.5005413066 0.240E-03 0.7907332977 0.0134328607 321.0545
|
|
81 -263.5005187407 0.238E-03 0.7905569176 0.0134297405 323.4944
|
|
84 -263.5005067878 0.228E-03 0.7904891184 0.0134275997 331.7454
|
|
89 -263.5004465570 0.219E-03 0.7899354995 0.0134210178 336.2042
|
|
91 -263.5004946991 0.221E-03 0.7903484460 0.0134266640 339.9789
|
|
92 -263.5004600338 0.221E-03 0.7899519072 0.0134238153 341.6644
|
|
97 -263.5004250850 0.217E-03 0.7897791574 0.0134179176 359.5606
|
|
107 -263.5004148096 0.197E-03 0.7895935601 0.0134175247 367.7574
|
|
108 -263.5003944306 0.197E-03 0.7894116127 0.0134150250 368.9854
|
|
112 -263.5004009080 0.192E-03 0.7894597901 0.0134162659 375.1856
|
|
114 -263.5004304011 0.190E-03 0.7896690185 0.0134203473 380.9696
|
|
115 -263.5004644071 0.188E-03 0.7899483182 0.0134243547 383.1608
|
|
120 -263.5004376679 0.181E-03 0.7895749763 0.0134230384 391.4245
|
|
123 -263.5004411122 0.177E-03 0.7896244317 0.0134234338 394.8256
|
|
124 -263.5004306985 0.176E-03 0.7895966930 0.0134213798 397.0277
|
|
127 -263.5004568437 0.177E-03 0.7898628232 0.0134240898 404.2927
|
|
129 -263.5004361717 0.175E-03 0.7896418208 0.0134222549 408.1304
|
|
134 -263.5004103644 0.170E-03 0.7894310804 0.0134189054 411.7772
|
|
135 -263.5004187211 0.169E-03 0.7894513616 0.0134205915 413.1282
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 16.227127 GB ] [ VIRT MEM : 39.593647 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1449.022271 s ] [ CPU TIME: 70100.143232 s ] <<<<< ..
|
|
|
|
* Number of generators 327670
|
|
|
|
.. >>>>> [ RES MEM : 16.227127 GB ] [ VIRT MEM : 39.593647 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1449.023324 s ] [ CPU TIME: 70100.144223 s ] <<<<< ..
|
|
|
|
* Number of selectors 327670
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 33
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8797274754700719
|
|
|
|
Summary at N_det = 327680
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.39933608
|
|
# PT2 -0.10106723 0.00016846
|
|
# rPT2 -0.09972897 0.00016623
|
|
#
|
|
# E+PT2 -263.50040331 0.00016846
|
|
# E+rPT2 -263.49906505 0.00016623
|
|
# ============ =============================
|
|
|
|
N_det = 327680
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.582854070326105E-003
|
|
E = -263.399336078180
|
|
Variance = 0.789292116865741
|
|
PT norm = 0.115840475980164
|
|
PT2 = -0.101067231506145
|
|
rPT2 = -9.972896691587244E-002
|
|
E+PT2 = -263.500403309686 +/- 1.684613211375427E-004
|
|
E+rPT2 = -263.499065045095 +/- 1.662306691492651E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.46267154229
|
|
Vee = 295.685306104844
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.107736339106
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.1067 -263.58037508
|
|
-0.1179 -263.57518834
|
|
-0.1343 -263.57114705
|
|
-0.1578 -263.56641656
|
|
-0.1909 -263.55993695
|
|
-0.2314 -263.55469384
|
|
-0.2761 -263.55067076
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 103280
|
|
* Number of unique alpha determinants 102976
|
|
|
|
.. >>>>> [ RES MEM : 16.371532 GB ] [ VIRT MEM : 39.684853 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1481.561098 s ] [ CPU TIME: 71304.971011 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 655360
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 1.174370352178812
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.3993361118 0.002583 0.115E-02
|
|
2 -263.4064641722 0.002583 0.779E-04
|
|
3 -263.4067045413 0.002666 0.182E-04
|
|
4 -263.4067377890 0.002679 0.272E-05
|
|
5 -263.4067459666 0.002668 0.277E-06
|
|
6 -263.4067474972 0.002669 0.606E-07
|
|
7 -263.4067478445 0.002671 0.159E-07
|
|
8 -263.4067479300 0.002671 0.347E-08
|
|
9 -263.4067479470 0.002671 0.665E-09
|
|
10 -263.4067479502 0.002671 0.131E-09
|
|
11 -263.4067479509 0.002671 0.274E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.665337 GB ] [ VIRT MEM : 40.069149 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1712.791464 s ] [ CPU TIME: 83139.324841 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.020859 GB ] [ VIRT MEM : 39.335251 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1712.880994 s ] [ CPU TIME: 83145.044633 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4067479508815
|
|
* S^2 of state 1 0.2671107115351376E-02
|
|
* Saved determinants 655360
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.894588 GB ] [ VIRT MEM : 39.203789 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1723.205711 s ] [ CPU TIME: 83308.782040 s ] <<<<< ..
|
|
|
|
* Number of generators 655338
|
|
|
|
.. >>>>> [ RES MEM : 15.894588 GB ] [ VIRT MEM : 39.203789 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1723.207637 s ] [ CPU TIME: 83308.920553 s ] <<<<< ..
|
|
|
|
* Number of selectors 655338
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 66
|
|
* PT2 Energy denominator -263.4067479508815
|
|
|
|
.. >>>>> [ RES MEM : 16.021332 GB ] [ VIRT MEM : 39.317097 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1726.525643 s ] [ CPU TIME: 83361.801512 s ] <<<<< ..
|
|
|
|
* Number of generators 655338
|
|
|
|
.. >>>>> [ RES MEM : 16.021332 GB ] [ VIRT MEM : 39.317097 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1726.527423 s ] [ CPU TIME: 83361.803226 s ] <<<<< ..
|
|
|
|
* Number of selectors 655338
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 66
|
|
* Number of tasks 751499
|
|
* Number of fragmented tasks 10133
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 7.106058937534690
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.5011920179 0.651E-03 0.7370700699 0.0124504089 146.4669
|
|
4 -263.5011081709 0.474E-03 0.7383356328 0.0124077130 164.3681
|
|
5 -263.5015536179 0.656E-03 0.7453348350 0.0124102579 177.8209
|
|
6 -263.5022358324 0.917E-03 0.7503021339 0.0125119691 189.7249
|
|
7 -263.5023917667 0.788E-03 0.7528919268 0.0125080508 192.0232
|
|
8 -263.5027898062 0.758E-03 0.7560606165 0.0125618835 213.6299
|
|
9 -263.5025140735 0.658E-03 0.7545914869 0.0125127500 229.3544
|
|
13 -263.5024942459 0.541E-03 0.7545149686 0.0125127788 246.6839
|
|
14 -263.5026998189 0.542E-03 0.7567554130 0.0125311967 258.8949
|
|
15 -263.5029692415 0.564E-03 0.7588031661 0.0125668238 260.0039
|
|
17 -263.5029253063 0.497E-03 0.7590253290 0.0125523112 268.2442
|
|
18 -263.5026595907 0.540E-03 0.7568722457 0.0125160873 279.1849
|
|
19 -263.5029285035 0.556E-03 0.7594948807 0.0125439207 294.8922
|
|
20 -263.5029912474 0.531E-03 0.7602598980 0.0125471015 313.9249
|
|
24 -263.5029880150 0.474E-03 0.7611190553 0.0125343825 331.1069
|
|
26 -263.5030280967 0.450E-03 0.7615131438 0.0125386914 335.6259
|
|
27 -263.5030202885 0.433E-03 0.7611713905 0.0125419686 351.6079
|
|
28 -263.5030156069 0.401E-03 0.7607667431 0.0125485336 357.6789
|
|
29 -263.5031071289 0.398E-03 0.7617921207 0.0125571629 375.7109
|
|
30 -263.5031492476 0.368E-03 0.7623003073 0.0125600578 388.0129
|
|
32 -263.5031644753 0.362E-03 0.7625374087 0.0125599168 407.6419
|
|
38 -263.5032920157 0.290E-03 0.7638744246 0.0125727410 434.2889
|
|
40 -263.5032322172 0.296E-03 0.7637151033 0.0125607533 441.4307
|
|
42 -263.5032043429 0.291E-03 0.7638543321 0.0125519259 448.7449
|
|
44 -263.5032123495 0.280E-03 0.7637249079 0.0125555145 464.5619
|
|
47 -263.5032184452 0.271E-03 0.7641854784 0.0125504297 467.5469
|
|
49 -263.5031934390 0.261E-03 0.7638583945 0.0125492794 481.1060
|
|
50 -263.5033235608 0.260E-03 0.7650062015 0.0125648139 501.4789
|
|
58 -263.5035836184 0.225E-03 0.7672294780 0.0125982543 512.9652
|
|
59 -263.5035341988 0.219E-03 0.7668718238 0.0125909274 524.5354
|
|
60 -263.5034681650 0.225E-03 0.7662151596 0.0125840386 542.4230
|
|
62 -263.5036048491 0.238E-03 0.7676355102 0.0125970548 555.8538
|
|
69 -263.5036219858 0.224E-03 0.7675413051 0.0126020598 560.1829
|
|
74 -263.5036603083 0.224E-03 0.7679058435 0.0126059518 561.3139
|
|
75 -263.5036711580 0.222E-03 0.7679516529 0.0126077823 572.9829
|
|
78 -263.5037213500 0.216E-03 0.7685322613 0.0126115173 586.2019
|
|
83 -263.5036688744 0.214E-03 0.7677938774 0.0126089087 608.3569
|
|
86 -263.5036691193 0.204E-03 0.7677581701 0.0126095726 631.9369
|
|
93 -263.5036902870 0.197E-03 0.7677933685 0.0126135519 637.9539
|
|
97 -263.5036825950 0.186E-03 0.7676018989 0.0126142433 652.9629
|
|
98 -263.5036844093 0.184E-03 0.7675787390 0.0126150039 655.5183
|
|
100 -263.5036596458 0.181E-03 0.7673316123 0.0126121651 664.6752
|
|
104 -263.5036954822 0.171E-03 0.7679036410 0.0126125624 676.3968
|
|
107 -263.5036935217 0.166E-03 0.7678523765 0.0126129113 706.2501
|
|
120 -263.5036565054 0.169E-03 0.7675320326 0.0126088921 713.7208
|
|
123 -263.5036564558 0.164E-03 0.7674979439 0.0126093145 717.0208
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 16.790386 GB ] [ VIRT MEM : 39.413651 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2454.206222 s ] [ CPU TIME: 134865.142896 s ] <<<<< ..
|
|
|
|
* Number of generators 655338
|
|
|
|
.. >>>>> [ RES MEM : 16.790386 GB ] [ VIRT MEM : 39.413651 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2454.207918 s ] [ CPU TIME: 134865.144532 s ] <<<<< ..
|
|
|
|
* Number of selectors 655338
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 66
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8850534491998068
|
|
|
|
Summary at N_det = 655360
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.40674795
|
|
# PT2 -0.09690850 0.00016435
|
|
# rPT2 -0.09570177 0.00016230
|
|
#
|
|
# E+PT2 -263.50365646 0.00016435
|
|
# E+rPT2 -263.50244972 0.00016230
|
|
# ============ =============================
|
|
|
|
N_det = 655360
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.671107115351376E-003
|
|
E = -263.406747950881
|
|
Variance = 0.767497943914792
|
|
PT norm = 0.112291204159171
|
|
PT2 = -9.690850492108173E-002
|
|
rPT2 = -9.570177118696208E-002
|
|
E+PT2 = -263.503656455803 +/- 1.643466426597654E-004
|
|
E+rPT2 = -263.502449722068 +/- 1.623001490321075E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.44898862805
|
|
Vee = 295.660761338192
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.111186318814
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0997 -263.58288276
|
|
-0.1067 -263.58123366
|
|
-0.1179 -263.57681455
|
|
-0.1343 -263.57275400
|
|
-0.1578 -263.56809299
|
|
-0.1909 -263.56187698
|
|
-0.2314 -263.55670635
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 198243
|
|
* Number of unique alpha determinants 195816
|
|
|
|
.. >>>>> [ RES MEM : 16.416603 GB ] [ VIRT MEM : 39.079826 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2514.471291 s ] [ CPU TIME: 138409.644158 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 1310720
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 2.324046418070793
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.4067479628 0.002671 0.580E-03
|
|
2 -263.4108012490 0.002916 0.391E-04
|
|
3 -263.4109306760 0.002991 0.892E-05
|
|
4 -263.4109468146 0.003003 0.125E-05
|
|
5 -263.4109506180 0.002996 0.120E-06
|
|
6 -263.4109512823 0.002996 0.233E-07
|
|
7 -263.4109514100 0.002997 0.568E-08
|
|
8 -263.4109514418 0.002998 0.137E-08
|
|
9 -263.4109514490 0.002998 0.290E-09
|
|
10 -263.4109514505 0.002998 0.592E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.400787 GB ] [ VIRT MEM : 40.293125 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3050.869750 s ] [ CPU TIME: 171942.873938 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.170395 GB ] [ VIRT MEM : 38.826805 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3050.999553 s ] [ CPU TIME: 171948.042199 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4109514504688
|
|
* S^2 of state 1 0.2997693892967326E-02
|
|
* Saved determinants 1310720
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 15.943153 GB ] [ VIRT MEM : 38.599266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3069.257997 s ] [ CPU TIME: 172217.831184 s ] <<<<< ..
|
|
|
|
* Number of generators 1310640
|
|
|
|
.. >>>>> [ RES MEM : 15.943153 GB ] [ VIRT MEM : 38.599266 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3069.261273 s ] [ CPU TIME: 172218.066703 s ] <<<<< ..
|
|
|
|
* Number of selectors 1310640
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 132
|
|
* PT2 Energy denominator -263.4109514504688
|
|
|
|
.. >>>>> [ RES MEM : 16.157810 GB ] [ VIRT MEM : 38.785812 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3072.576269 s ] [ CPU TIME: 172285.736922 s ] <<<<< ..
|
|
|
|
* Number of generators 1310640
|
|
|
|
.. >>>>> [ RES MEM : 16.157810 GB ] [ VIRT MEM : 38.785812 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3072.579313 s ] [ CPU TIME: 172285.739901 s ] <<<<< ..
|
|
|
|
* Number of selectors 1310640
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 132
|
|
* Number of tasks 1468385
|
|
* Number of fragmented tasks 10511
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 14.20631173551083
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.5041144792 0.676E-03 0.7432689963 0.0120223206 290.9160
|
|
4 -263.5046717689 0.786E-03 0.7452820027 0.0121321668 349.9881
|
|
7 -263.5043212572 0.590E-03 0.7382392315 0.0121532124 386.0090
|
|
8 -263.5047910814 0.768E-03 0.7444157803 0.0121772457 408.2946
|
|
9 -263.5050812113 0.742E-03 0.7474090615 0.0122067812 440.5961
|
|
10 -263.5053655359 0.669E-03 0.7505874007 0.0122273858 472.0320
|
|
12 -263.5050108046 0.594E-03 0.7466140991 0.0121919178 477.6090
|
|
13 -263.5048801620 0.562E-03 0.7458658087 0.0121712459 484.6151
|
|
14 -263.5050068840 0.535E-03 0.7472245974 0.0121841515 503.4459
|
|
15 -263.5051192974 0.508E-03 0.7479420025 0.0122004228 540.4080
|
|
17 -263.5050920009 0.501E-03 0.7479445163 0.0121941622 583.8675
|
|
19 -263.5052652256 0.531E-03 0.7492777382 0.0122186837 607.2040
|
|
20 -263.5052763174 0.493E-03 0.7495955848 0.0122144686 653.8260
|
|
21 -263.5053974993 0.485E-03 0.7505840739 0.0122293224 655.1751
|
|
23 -263.5053222301 0.445E-03 0.7501523771 0.0122163003 691.8734
|
|
29 -263.5051835761 0.373E-03 0.7494242843 0.0121902495 751.8320
|
|
32 -263.5051116180 0.342E-03 0.7493522582 0.0121757607 755.6570
|
|
33 -263.5051047905 0.335E-03 0.7491507533 0.0121768947 818.5732
|
|
36 -263.5052461617 0.315E-03 0.7501845450 0.0121985079 841.2501
|
|
42 -263.5053551640 0.308E-03 0.7520283903 0.0121974156 935.8246
|
|
48 -263.5052463566 0.282E-03 0.7512140940 0.0121811221 999.2001
|
|
50 -263.5052591580 0.292E-03 0.7511650160 0.0121846300 1013.7602
|
|
55 -263.5052549615 0.273E-03 0.7511210834 0.0121831213 1046.0171
|
|
59 -263.5053036857 0.269E-03 0.7515846908 0.0121883291 1082.5236
|
|
61 -263.5052485463 0.265E-03 0.7509139686 0.0121840609 1098.6780
|
|
75 -263.5052916683 0.238E-03 0.7514389771 0.0121846045 1114.6531
|
|
77 -263.5053049532 0.238E-03 0.7516706305 0.0121843678 1133.4476
|
|
78 -263.5052544293 0.240E-03 0.7511542163 0.0121792793 1139.3971
|
|
79 -263.5052046122 0.242E-03 0.7506896418 0.0121737205 1140.4867
|
|
80 -263.5052051324 0.239E-03 0.7506779448 0.0121736719 1143.3671
|
|
81 -263.5052005555 0.226E-03 0.7505101167 0.0121749109 1150.2351
|
|
83 -263.5052204059 0.222E-03 0.7506676146 0.0121773433 1164.8934
|
|
84 -263.5052446090 0.220E-03 0.7507694920 0.0121816463 1197.8442
|
|
85 -263.5052571679 0.218E-03 0.7508298426 0.0121839166 1202.0176
|
|
92 -263.5052985637 0.212E-03 0.7511939579 0.0121875672 1245.3051
|
|
95 -263.5053082055 0.206E-03 0.7514487632 0.0121856346 1246.8802
|
|
96 -263.5053155789 0.204E-03 0.7515503213 0.0121860655 1255.8801
|
|
100 -263.5053036223 0.201E-03 0.7514459203 0.0121846076 1267.0442
|
|
101 -263.5053029731 0.204E-03 0.7514676994 0.0121846118 1273.6261
|
|
103 -263.5053260622 0.203E-03 0.7516627407 0.0121874530 1278.0388
|
|
104 -263.5053291046 0.201E-03 0.7516795914 0.0121878753 1298.7312
|
|
107 -263.5052841886 0.193E-03 0.7513041800 0.0121823646 1327.4091
|
|
111 -263.5052566272 0.190E-03 0.7510658920 0.0121789391 1347.7150
|
|
114 -263.5052526939 0.188E-03 0.7510874245 0.0121781301 1352.0691
|
|
115 -263.5052812152 0.188E-03 0.7513317757 0.0121814033 1382.3018
|
|
118 -263.5053616175 0.179E-03 0.7521212517 0.0121890552 1385.9616
|
|
120 -263.5053568898 0.176E-03 0.7521180389 0.0121879949 1393.3710
|
|
123 -263.5053689963 0.175E-03 0.7523650604 0.0121878611 1401.4790
|
|
124 -263.5054152575 0.172E-03 0.7529169213 0.0121908624 1411.1624
|
|
126 -263.5054003281 0.170E-03 0.7527847851 0.0121892126 1447.0726
|
|
128 -263.5054065419 0.167E-03 0.7529031728 0.0121888661 1472.0228
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 17.388035 GB ] [ VIRT MEM : 39.623848 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4558.379182 s ] [ CPU TIME: 277857.680312 s ] <<<<< ..
|
|
|
|
* Number of generators 1310640
|
|
|
|
.. >>>>> [ RES MEM : 17.388035 GB ] [ VIRT MEM : 39.623848 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4558.382356 s ] [ CPU TIME: 277857.683418 s ] <<<<< ..
|
|
|
|
* Number of selectors 1310640
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 132
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8881424779070413
|
|
|
|
Summary at N_det = 1310720
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.41095145
|
|
# PT2 -0.09447313 0.00016535
|
|
# rPT2 -0.09333542 0.00016336
|
|
#
|
|
# E+PT2 -263.50542458 0.00016535
|
|
# E+rPT2 -263.50428687 0.00016336
|
|
# ============ =============================
|
|
|
|
N_det = 1310720
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.997693892967326E-003
|
|
E = -263.410951450469
|
|
Variance = 0.753176723018255
|
|
PT norm = 0.110405851349886
|
|
PT2 = -9.447312538674366E-002
|
|
rPT2 = -9.333541779053856E-002
|
|
E+PT2 = -263.505424575856 +/- 1.653479264013299E-004
|
|
E+rPT2 = -263.504286868259 +/- 1.633566977729399E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.44465445961
|
|
Vee = 295.648286266588
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.115123722393
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0957 -263.57674891
|
|
-0.0997 -263.58079243
|
|
-0.1067 -263.58075957
|
|
-0.1179 -263.57731431
|
|
-0.1343 -263.57356057
|
|
-0.1578 -263.56910498
|
|
-0.1909 -263.56316303
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 368233
|
|
* Number of unique alpha determinants 371453
|
|
|
|
.. >>>>> [ RES MEM : 17.000488 GB ] [ VIRT MEM : 39.493305 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4699.884230 s ] [ CPU TIME: 287010.907020 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 2621440
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 4.574016891419888
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.4109514528 0.002998 0.263E-03
|
|
2 -263.4130486247 0.003378 0.142E-04
|
|
3 -263.4131015737 0.003433 0.322E-05
|
|
4 -263.4131068197 0.003443 0.331E-06
|
|
5 -263.4131078349 0.003442 0.308E-07
|
|
6 -263.4131080172 0.003443 0.662E-08
|
|
7 -263.4131080531 0.003443 0.157E-08
|
|
8 -263.4131080619 0.003444 0.391E-09
|
|
9 -263.4131080640 0.003444 0.884E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 19.455547 GB ] [ VIRT MEM : 42.538605 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5876.497264 s ] [ CPU TIME: 365536.253766 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 17.111820 GB ] [ VIRT MEM : 39.607441 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5876.764311 s ] [ CPU TIME: 365543.070417 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4131080640391
|
|
* S^2 of state 1 0.3443697397654761E-02
|
|
* Saved determinants 2621440
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 16.377678 GB ] [ VIRT MEM : 38.761612 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5913.457110 s ] [ CPU TIME: 366051.150866 s ] <<<<< ..
|
|
|
|
* Number of generators 2621141
|
|
|
|
.. >>>>> [ RES MEM : 16.377678 GB ] [ VIRT MEM : 38.761612 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5913.463613 s ] [ CPU TIME: 366051.618968 s ] <<<<< ..
|
|
|
|
* Number of selectors 2621141
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 263
|
|
* PT2 Energy denominator -263.4131080640391
|
|
|
|
.. >>>>> [ RES MEM : 16.779633 GB ] [ VIRT MEM : 39.107159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5918.013149 s ] [ CPU TIME: 366156.203715 s ] <<<<< ..
|
|
|
|
* Number of generators 2621141
|
|
|
|
.. >>>>> [ RES MEM : 16.779633 GB ] [ VIRT MEM : 39.107159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5918.019116 s ] [ CPU TIME: 366156.209609 s ] <<<<< ..
|
|
|
|
* Number of selectors 2621141
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 263
|
|
* Number of tasks 2889422
|
|
* Number of fragmented tasks 10673
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 28.40677776586264
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.5053624029 0.106E-02 0.7315051141 0.0119504789 513.9051
|
|
4 -263.5052548632 0.693E-03 0.7317514144 0.0119129259 597.3253
|
|
5 -263.5058450371 0.830E-03 0.7392520522 0.0119432481 657.2272
|
|
6 -263.5053921457 0.923E-03 0.7327361111 0.0119364682 673.0631
|
|
7 -263.5049799317 0.839E-03 0.7311773848 0.0118504454 779.2251
|
|
8 -263.5052277575 0.728E-03 0.7334112593 0.0118818100 805.8115
|
|
9 -263.5051616495 0.654E-03 0.7309657123 0.0119086900 859.2911
|
|
11 -263.5054662790 0.572E-03 0.7334104528 0.0119481191 870.0094
|
|
12 -263.5054031920 0.525E-03 0.7322502440 0.0119506638 882.8450
|
|
13 -263.5050027145 0.632E-03 0.7288714014 0.0119007471 887.5543
|
|
14 -263.5053094686 0.663E-03 0.7319945115 0.0119287535 1032.2233
|
|
15 -263.5052787452 0.604E-03 0.7305700042 0.0119458421 1117.2430
|
|
20 -263.5056006395 0.535E-03 0.7350656761 0.0119634556 1190.1351
|
|
21 -263.5056944354 0.518E-03 0.7359986238 0.0119740618 1203.3121
|
|
22 -263.5056142714 0.498E-03 0.7354375868 0.0119617202 1243.7591
|
|
24 -263.5056354435 0.460E-03 0.7360058620 0.0119575936 1279.3265
|
|
25 -263.5056099799 0.442E-03 0.7356481844 0.0119562851 1301.3525
|
|
26 -263.5054887674 0.402E-03 0.7346034090 0.0119419027 1324.7049
|
|
27 -263.5055565287 0.393E-03 0.7356163944 0.0119439443 1407.1691
|
|
29 -263.5057540090 0.423E-03 0.7376561037 0.0119605974 1524.7413
|
|
32 -263.5061229082 0.444E-03 0.7413914858 0.0119984840 1609.7551
|
|
34 -263.5060233563 0.451E-03 0.7402685566 0.0119906451 1627.9896
|
|
35 -263.5060310289 0.438E-03 0.7403684918 0.0119906487 1642.7631
|
|
37 -263.5060390489 0.428E-03 0.7405976854 0.0119876575 1720.7892
|
|
41 -263.5062342602 0.435E-03 0.7421548795 0.0120140058 1732.5290
|
|
42 -263.5061307603 0.437E-03 0.7412439557 0.0120013741 1779.8591
|
|
43 -263.5061237718 0.430E-03 0.7412419505 0.0119994851 1798.4842
|
|
44 -263.5061215627 0.420E-03 0.7411401252 0.0120003410 1852.2724
|
|
48 -263.5063650994 0.402E-03 0.7433301487 0.0120286122 1916.0320
|
|
52 -263.5064133127 0.373E-03 0.7441883623 0.0120286822 1976.3623
|
|
54 -263.5064755814 0.375E-03 0.7448107916 0.0120351994 2030.8157
|
|
59 -263.5064866806 0.336E-03 0.7451205951 0.0120344696 2032.6189
|
|
60 -263.5066079702 0.352E-03 0.7463055055 0.0120472951 2039.9475
|
|
61 -263.5065739746 0.348E-03 0.7460907070 0.0120422877 2072.0271
|
|
62 -263.5065577802 0.330E-03 0.7458614442 0.0120417844 2188.9162
|
|
74 -263.5066831922 0.303E-03 0.7471622314 0.0120537113 2218.9282
|
|
76 -263.5066853395 0.290E-03 0.7472834101 0.0120519671 2239.6355
|
|
80 -263.5065430341 0.286E-03 0.7458748483 0.0120375160 2276.4145
|
|
81 -263.5065543311 0.282E-03 0.7460184228 0.0120383832 2284.7331
|
|
82 -263.5065221731 0.281E-03 0.7456756400 0.0120353225 2309.2281
|
|
83 -263.5065023587 0.267E-03 0.7455010615 0.0120330449 2343.5584
|
|
84 -263.5064965156 0.264E-03 0.7453565718 0.0120335458 2347.4334
|
|
86 -263.5064918234 0.258E-03 0.7453965545 0.0120319125 2377.2252
|
|
89 -263.5064849815 0.254E-03 0.7453329725 0.0120309259 2397.0563
|
|
91 -263.5064908545 0.243E-03 0.7454484319 0.0120303938 2398.4311
|
|
92 -263.5064807947 0.240E-03 0.7452993363 0.0120299861 2419.4772
|
|
93 -263.5064931632 0.238E-03 0.7454686261 0.0120305078 2432.7391
|
|
94 -263.5064697374 0.236E-03 0.7452227428 0.0120283645 2458.1807
|
|
95 -263.5064663487 0.234E-03 0.7452135927 0.0120276533 2473.2401
|
|
96 -263.5064691026 0.232E-03 0.7452401484 0.0120277046 2487.4841
|
|
97 -263.5064344980 0.233E-03 0.7448757022 0.0120245786 2497.1472
|
|
100 -263.5064500558 0.228E-03 0.7450511661 0.0120260410 2522.7574
|
|
104 -263.5064879010 0.222E-03 0.7454149483 0.0120303238 2575.0081
|
|
105 -263.5064515134 0.214E-03 0.7450819547 0.0120264301 2609.2041
|
|
109 -263.5064639520 0.207E-03 0.7452769349 0.0120272171 2616.0551
|
|
111 -263.5064535873 0.195E-03 0.7451911823 0.0120258610 2628.6774
|
|
113 -263.5064938518 0.194E-03 0.7455876731 0.0120304468 2639.6501
|
|
114 -263.5064946068 0.192E-03 0.7455871753 0.0120307025 2700.0653
|
|
119 -263.5066068771 0.192E-03 0.7468194390 0.0120401889 2708.8281
|
|
120 -263.5065945433 0.191E-03 0.7467437923 0.0120383773 2735.8915
|
|
123 -263.5065719324 0.190E-03 0.7464547476 0.0120371880 2782.2091
|
|
125 -263.5065615925 0.188E-03 0.7463332178 0.0120363459 2803.7949
|
|
126 -263.5065670978 0.186E-03 0.7463593888 0.0120373303 2835.7098
|
|
127 -263.5065472405 0.187E-03 0.7462387420 0.0120343544 2845.4298
|
|
128 -263.5065523943 0.186E-03 0.7463114670 0.0120345740 2869.3179
|
|
131 -263.5065406561 0.182E-03 0.7462468968 0.0120327917 2870.7636
|
|
134 -263.5065676895 0.182E-03 0.7465422922 0.0120350599 2883.5900
|
|
135 -263.5065786550 0.178E-03 0.7466232124 0.0120363325 2923.9373
|
|
136 -263.5066117448 0.180E-03 0.7469347715 0.0120399547 2928.9941
|
|
137 -263.5066070718 0.179E-03 0.7468590129 0.0120398015 2937.1782
|
|
139 -263.5066145418 0.176E-03 0.7469186728 0.0120408555 2939.2678
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 18.346828 GB ] [ VIRT MEM : 39.998066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8875.220211 s ] [ CPU TIME: 573260.867571 s ] <<<<< ..
|
|
|
|
* Number of generators 2621141
|
|
|
|
.. >>>>> [ RES MEM : 18.346828 GB ] [ VIRT MEM : 39.998066 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8875.226390 s ] [ CPU TIME: 573260.873676 s ] <<<<< ..
|
|
|
|
* Number of selectors 2621141
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 263
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8893948450404872
|
|
|
|
Summary at N_det = 2621440
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.41310806
|
|
# PT2 -0.09354190 0.00017859
|
|
# rPT2 -0.09242867 0.00017646
|
|
#
|
|
# E+PT2 -263.50664996 0.00017859
|
|
# E+rPT2 -263.50553673 0.00017646
|
|
# ============ =============================
|
|
|
|
N_det = 2621440
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 3.443697397654761E-003
|
|
E = -263.413108064039
|
|
Variance = 0.747293037409576
|
|
PT norm = 0.109746241553127
|
|
PT2 = -9.354189994726955E-002
|
|
rPT2 = -9.242866712536475E-002
|
|
E+PT2 = -263.506649963986 +/- 1.785895718992737E-004
|
|
E+rPT2 = -263.505536731164 +/- 1.764641952156670E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.44561054866
|
|
Vee = 295.643125890869
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.119083573595
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0933 -263.63294018
|
|
-0.0957 -263.58942457
|
|
-0.0997 -263.58492231
|
|
-0.1067 -263.58258747
|
|
-0.1179 -263.57858722
|
|
-0.1343 -263.57461662
|
|
-0.1578 -263.57011829
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 672916
|
|
* Number of unique alpha determinants 688729
|
|
|
|
.. >>>>> [ RES MEM : 17.849178 GB ] [ VIRT MEM : 40.165749 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 9244.031869 s ] [ CPU TIME: 597755.960644 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 5242880
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 8.987861938774586
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.4131080646 0.003444 0.251E-03
|
|
2 -263.4152199568 0.003953 0.132E-04
|
|
3 -263.4152658901 0.004006 0.302E-05
|
|
4 -263.4152701924 0.004015 0.162E-06
|
|
5 -263.4152707836 0.004014 0.150E-07
|
|
6 -263.4152708773 0.004014 0.375E-08
|
|
7 -263.4152708987 0.004014 0.869E-09
|
|
8 -263.4152709034 0.004015 0.177E-09
|
|
9 -263.4152709044 0.004015 0.375E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 23.119225 GB ] [ VIRT MEM : 46.614471 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12425.741464 s ] [ CPU TIME: 812262.556144 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 18.275490 GB ] [ VIRT MEM : 40.596878 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12426.235947 s ] [ CPU TIME: 812269.089828 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4152709043622
|
|
* S^2 of state 1 0.4014573900160895E-02
|
|
* Saved determinants 5242880
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 17.441013 GB ] [ VIRT MEM : 38.891521 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12496.351267 s ] [ CPU TIME: 813182.059123 s ] <<<<< ..
|
|
|
|
* Number of generators 5242005
|
|
|
|
.. >>>>> [ RES MEM : 17.441013 GB ] [ VIRT MEM : 38.891521 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12496.362982 s ] [ CPU TIME: 813182.900544 s ] <<<<< ..
|
|
|
|
* Number of selectors 5242005
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 525
|
|
* PT2 Energy denominator -263.4152709043622
|
|
|
|
.. >>>>> [ RES MEM : 18.235291 GB ] [ VIRT MEM : 39.568600 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12502.171603 s ] [ CPU TIME: 813362.271935 s ] <<<<< ..
|
|
|
|
* Number of generators 5242005
|
|
|
|
.. >>>>> [ RES MEM : 18.235291 GB ] [ VIRT MEM : 39.568600 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 12502.183029 s ] [ CPU TIME: 813362.283275 s ] <<<<< ..
|
|
|
|
* Number of selectors 5242005
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 525
|
|
* Number of tasks 5690670
|
|
* Number of fragmented tasks 10802
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 33.15243575107306
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.5084342408 0.103E-02 0.7444788615 0.0119946185 975.5299
|
|
4 -263.5085542656 0.784E-03 0.7452031428 0.0120112148 1123.2628
|
|
5 -263.5084784552 0.529E-03 0.7431747678 0.0120186797 1286.4923
|
|
6 -263.5082197878 0.565E-03 0.7405195596 0.0120021812 1386.6220
|
|
7 -263.5076787389 0.761E-03 0.7371649634 0.0119122330 1455.9403
|
|
8 -263.5073019093 0.779E-03 0.7332839632 0.0118766891 1617.6593
|
|
9 -263.5077471051 0.850E-03 0.7383466875 0.0119153868 1746.4623
|
|
10 -263.5080531805 0.808E-03 0.7407382665 0.0119543644 1835.5923
|
|
12 -263.5075598069 0.760E-03 0.7374142253 0.0118814921 2000.7114
|
|
14 -263.5076368711 0.667E-03 0.7393599268 0.0118734514 2034.9528
|
|
15 -263.5081115431 0.766E-03 0.7431310415 0.0119397513 2188.6613
|
|
17 -263.5082440956 0.685E-03 0.7442655725 0.0119519350 2223.0649
|
|
18 -263.5081395934 0.654E-03 0.7431715335 0.0119395401 2285.3525
|
|
19 -263.5082498020 0.611E-03 0.7439485969 0.0119573191 2464.3316
|
|
20 -263.5079834770 0.639E-03 0.7408238224 0.0119383937 2544.1205
|
|
22 -263.5080359567 0.589E-03 0.7408728630 0.0119483581 2562.3232
|
|
23 -263.5078263382 0.601E-03 0.7389770500 0.0119241760 2564.2083
|
|
24 -263.5078697786 0.577E-03 0.7391077115 0.0119334394 2770.6885
|
|
27 -263.5079277679 0.491E-03 0.7401534791 0.0119332180 2859.0196
|
|
28 -263.5080302061 0.484E-03 0.7410311720 0.0119451714 2952.6076
|
|
29 -263.5079547138 0.452E-03 0.7402800208 0.0119367144 3021.0036
|
|
30 -263.5079344060 0.437E-03 0.7405921444 0.0119272450 3061.2809
|
|
31 -263.5080181310 0.414E-03 0.7410702838 0.0119410864 3092.4904
|
|
32 -263.5079489390 0.407E-03 0.7404614568 0.0119325884 3218.3746
|
|
33 -263.5080645971 0.411E-03 0.7414238174 0.0119468748 3301.8296
|
|
34 -263.5080735968 0.377E-03 0.7412819184 0.0119527098 3381.0523
|
|
36 -263.5082122660 0.411E-03 0.7433946643 0.0119559185 3412.6748
|
|
38 -263.5081879517 0.396E-03 0.7430550130 0.0119542109 3436.7223
|
|
39 -263.5081853612 0.386E-03 0.7430690604 0.0119532820 3491.2013
|
|
41 -263.5079772948 0.389E-03 0.7416747757 0.0119207860 3517.7195
|
|
42 -263.5079236092 0.384E-03 0.7410081798 0.0119169367 3715.0098
|
|
43 -263.5079867394 0.379E-03 0.7417031852 0.0119224656 3718.1681
|
|
46 -263.5078472332 0.387E-03 0.7405807672 0.0119047817 3756.7090
|
|
47 -263.5077912697 0.383E-03 0.7401632375 0.0118972479 3868.2262
|
|
48 -263.5077532602 0.381E-03 0.7396926287 0.0118949977 3919.7914
|
|
49 -263.5076984537 0.377E-03 0.7392144533 0.0118884056 3940.6542
|
|
51 -263.5077357252 0.355E-03 0.7397553031 0.0118885796 4033.2806
|
|
52 -263.5077318545 0.348E-03 0.7397735527 0.0118868160 4042.0364
|
|
53 -263.5076996543 0.343E-03 0.7393958648 0.0118839851 4096.1595
|
|
55 -263.5077690580 0.338E-03 0.7402848903 0.0118886508 4137.9343
|
|
58 -263.5078095401 0.313E-03 0.7410171456 0.0118881447 4194.0685
|
|
60 -263.5078667923 0.316E-03 0.7415414909 0.0118946321 4199.3655
|
|
61 -263.5078248163 0.320E-03 0.7409948865 0.0118926882 4301.5116
|
|
68 -263.5076390348 0.285E-03 0.7389361584 0.0118768857 4308.9276
|
|
70 -263.5077094847 0.286E-03 0.7394008865 0.0118874374 4325.5097
|
|
71 -263.5076489104 0.289E-03 0.7387465719 0.0118819616 4393.2873
|
|
73 -263.5076687525 0.276E-03 0.7390183977 0.0118822297 4429.3255
|
|
74 -263.5076230373 0.276E-03 0.7385567616 0.0118776177 4434.5726
|
|
75 -263.5076543150 0.274E-03 0.7388343895 0.0118811199 4436.0427
|
|
76 -263.5076748373 0.271E-03 0.7390238875 0.0118834277 4471.9615
|
|
77 -263.5076766244 0.268E-03 0.7390630991 0.0118833217 4515.8648
|
|
78 -263.5076734714 0.264E-03 0.7389885231 0.0118836468 4560.7477
|
|
80 -263.5076723206 0.258E-03 0.7389528698 0.0118835823 4603.3634
|
|
81 -263.5075914534 0.245E-03 0.7380544583 0.0118767175 4607.9026
|
|
82 -263.5076046925 0.242E-03 0.7381917081 0.0118781635 4615.2926
|
|
83 -263.5076065792 0.239E-03 0.7381678250 0.0118790241 4695.8303
|
|
85 -263.5076017927 0.236E-03 0.7380945020 0.0118788431 4736.4734
|
|
87 -263.5075971555 0.233E-03 0.7378949311 0.0118804933 4762.3689
|
|
90 -263.5075902759 0.230E-03 0.7378239639 0.0118800902 4810.1457
|
|
91 -263.5075818196 0.227E-03 0.7377278854 0.0118793557 4812.8562
|
|
92 -263.5075811277 0.225E-03 0.7377627677 0.0118788410 4869.7173
|
|
93 -263.5075068575 0.223E-03 0.7372208355 0.0118683663 4928.2703
|
|
97 -263.5075182694 0.225E-03 0.7374002865 0.0118690155 4970.4720
|
|
98 -263.5075308039 0.223E-03 0.7375485566 0.0118697762 4982.4205
|
|
101 -263.5075844663 0.219E-03 0.7381560410 0.0118743052 5037.3077
|
|
103 -263.5075414084 0.214E-03 0.7377727732 0.0118692875 5048.2056
|
|
104 -263.5075525515 0.212E-03 0.7378564001 0.0118708237 5076.5114
|
|
105 -263.5075735829 0.211E-03 0.7381061900 0.0118723908 5170.7898
|
|
110 -263.5075636256 0.193E-03 0.7379700943 0.0118718567 5185.7722
|
|
111 -263.5075739987 0.192E-03 0.7380539641 0.0118733411 5229.1673
|
|
112 -263.5075744768 0.190E-03 0.7380846020 0.0118729715 5234.2070
|
|
113 -263.5075594385 0.189E-03 0.7379461657 0.0118710688 5263.0383
|
|
114 -263.5075294797 0.190E-03 0.7376332384 0.0118681023 5288.0669
|
|
115 -263.5075576086 0.185E-03 0.7378885731 0.0118714880 5308.2533
|
|
117 -263.5075471217 0.182E-03 0.7377606431 0.0118707458 5362.3820
|
|
118 -263.5075375411 0.181E-03 0.7377213422 0.0118689420 5379.6204
|
|
122 -263.5075057650 0.176E-03 0.7373111794 0.0118669062 5401.0420
|
|
123 -263.5074746697 0.173E-03 0.7369117455 0.0118651524 5449.5609
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 20.105946 GB ] [ VIRT MEM : 41.061378 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17978.356885 s ] [ CPU TIME: 1196631.575107 s ] <<<<< ..
|
|
|
|
* Number of generators 5242005
|
|
|
|
.. >>>>> [ RES MEM : 20.105946 GB ] [ VIRT MEM : 41.061378 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 17978.369029 s ] [ CPU TIME: 1196631.586502 s ] <<<<< ..
|
|
|
|
* Number of selectors 5242005
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 525
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8910858057224821
|
|
|
|
Summary at N_det = 5242880
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.41527090
|
|
# PT2 -0.09218809 0.00017264
|
|
# rPT2 -0.09110723 0.00017062
|
|
#
|
|
# E+PT2 -263.50745899 0.00017264
|
|
# E+rPT2 -263.50637814 0.00017062
|
|
# ============ =============================
|
|
|
|
N_det = 5242880
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.014573900160895E-003
|
|
E = -263.415270904362
|
|
Variance = 0.736751735560169
|
|
PT norm = 0.108919898544669
|
|
PT2 = -9.218808933575776E-002
|
|
rPT2 = -9.110723462186363E-002
|
|
E+PT2 = -263.507458993698 +/- 1.726401480326989E-004
|
|
E+rPT2 = -263.506378138984 +/- 1.706160371182302E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.44655405871
|
|
Vee = 295.637851024610
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.123139109580
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0924 -263.56438968
|
|
-0.0933 -263.58999398
|
|
-0.0957 -263.58630680
|
|
-0.0997 -263.58444784
|
|
-0.1067 -263.58264958
|
|
-0.1179 -263.57896806
|
|
-0.1343 -263.57512076
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 1196948
|
|
* Number of unique alpha determinants 1210690
|
|
|
|
.. >>>>> [ RES MEM : 20.227318 GB ] [ VIRT MEM : 42.364246 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 19118.437810 s ] [ CPU TIME: 1274368.829292 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 10485760
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 17.48294074460864
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.4152709055 0.004015 0.267E-03
|
|
2 -263.4175420735 0.004622 0.153E-04
|
|
3 -263.4175955080 0.004690 0.354E-05
|
|
4 -263.4176006581 0.004703 0.204E-06
|
|
5 -263.4176014074 0.004703 0.189E-07
|
|
6 -263.4176015269 0.004703 0.470E-08
|
|
7 -263.4176015542 0.004703 0.113E-08
|
|
8 -263.4176015605 0.004703 0.228E-09
|
|
9 -263.4176015618 0.004703 0.477E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 30.776371 GB ] [ VIRT MEM : 55.262253 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29166.216613 s ] [ CPU TIME: 1963354.510867 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 21.088970 GB ] [ VIRT MEM : 43.229034 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29167.375106 s ] [ CPU TIME: 1963359.787888 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4176015618136
|
|
* S^2 of state 1 0.4702932915060003E-02
|
|
* Saved determinants 10485760
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 19.574871 GB ] [ VIRT MEM : 39.872448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29305.975229 s ] [ CPU TIME: 1965045.473295 s ] <<<<< ..
|
|
|
|
* Number of generators 10483279
|
|
|
|
.. >>>>> [ RES MEM : 19.574871 GB ] [ VIRT MEM : 39.872448 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29305.999148 s ] [ CPU TIME: 1965047.191428 s ] <<<<< ..
|
|
|
|
* Number of selectors 10483279
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.4176015618136
|
|
|
|
.. >>>>> [ RES MEM : 21.139313 GB ] [ VIRT MEM : 41.203831 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29316.004140 s ] [ CPU TIME: 1965400.087330 s ] <<<<< ..
|
|
|
|
* Number of generators 10483279
|
|
|
|
.. >>>>> [ RES MEM : 21.139313 GB ] [ VIRT MEM : 41.203831 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 29316.027142 s ] [ CPU TIME: 1965400.110208 s ] <<<<< ..
|
|
|
|
* Number of selectors 10483279
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 11162947
|
|
* Number of fragmented tasks 10938
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 33.69769718620926
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.5089589603 0.140E-02 0.7368037389 0.0116776156 1923.4941
|
|
4 -263.5092460430 0.105E-02 0.7376692306 0.0117251162 2171.2444
|
|
5 -263.5080894830 0.143E-02 0.7248113037 0.0116231716 2581.5428
|
|
6 -263.5086285448 0.120E-02 0.7271921747 0.0117259214 2788.2216
|
|
7 -263.5088059772 0.948E-03 0.7302753696 0.0117180381 3083.1817
|
|
8 -263.5088551801 0.871E-03 0.7294623439 0.0117501652 3288.8957
|
|
9 -263.5083826206 0.897E-03 0.7265800822 0.0116699974 3605.1377
|
|
10 -263.5085007846 0.747E-03 0.7285399314 0.0116726395 3675.0188
|
|
11 -263.5084438271 0.675E-03 0.7279226452 0.0116682589 3701.6621
|
|
12 -263.5087724765 0.701E-03 0.7312141511 0.0116995413 3943.9437
|
|
14 -263.5087854378 0.601E-03 0.7315406212 0.0116951039 4222.3638
|
|
15 -263.5089049835 0.579E-03 0.7323842626 0.0117115409 4368.6578
|
|
17 -263.5087376226 0.524E-03 0.7310467812 0.0116860869 4445.1798
|
|
18 -263.5086434079 0.502E-03 0.7300634384 0.0116764473 4655.8537
|
|
19 -263.5084963021 0.475E-03 0.7290859390 0.0116543787 4777.7478
|
|
20 -263.5082351426 0.523E-03 0.7266847039 0.0116251833 4939.6390
|
|
21 -263.5081974741 0.498E-03 0.7259303075 0.0116253233 5059.5637
|
|
23 -263.5082383244 0.476E-03 0.7262813144 0.0116328917 5331.2627
|
|
24 -263.5082283456 0.456E-03 0.7260789626 0.0116336320 5382.9657
|
|
26 -263.5081510853 0.438E-03 0.7253120826 0.0116285321 5548.8019
|
|
27 -263.5080087658 0.445E-03 0.7242523314 0.0116078285 5610.1172
|
|
28 -263.5079286567 0.418E-03 0.7229344380 0.0116069625 5938.5170
|
|
29 -263.5081182189 0.447E-03 0.7246485539 0.0116289064 6018.9927
|
|
30 -263.5080915525 0.432E-03 0.7243794227 0.0116265072 6264.2838
|
|
31 -263.5081398299 0.421E-03 0.7250210426 0.0116295595 6320.7268
|
|
32 -263.5081288021 0.409E-03 0.7250827579 0.0116254367 6503.3406
|
|
34 -263.5081425326 0.385E-03 0.7255924420 0.0116223277 6768.7047
|
|
37 -263.5082687792 0.336E-03 0.7263875035 0.0116406373 6984.2359
|
|
39 -263.5083208002 0.347E-03 0.7273077623 0.0116406264 7043.8608
|
|
40 -263.5082580621 0.344E-03 0.7267344261 0.0116328554 7072.6068
|
|
41 -263.5082724632 0.336E-03 0.7267572100 0.0116359241 7117.8027
|
|
42 -263.5082875140 0.325E-03 0.7267748494 0.0116386175 7419.9879
|
|
43 -263.5081950959 0.331E-03 0.7259140826 0.0116281508 7426.0891
|
|
44 -263.5082063095 0.326E-03 0.7260162140 0.0116290509 7498.9769
|
|
45 -263.5082477451 0.321E-03 0.7263693856 0.0116339974 7580.9958
|
|
46 -263.5082531864 0.314E-03 0.7262525690 0.0116366374 7591.3688
|
|
47 -263.5083600957 0.319E-03 0.7272073634 0.0116502057 7641.6847
|
|
48 -263.5083850675 0.313E-03 0.7275130463 0.0116517418 7791.4724
|
|
51 -263.5086086726 0.306E-03 0.7296694130 0.0116756580 7933.3666
|
|
53 -263.5086788026 0.302E-03 0.7305618723 0.0116809185 7949.5997
|
|
54 -263.5087090333 0.298E-03 0.7308309101 0.0116847182 8001.5739
|
|
55 -263.5086682828 0.295E-03 0.7305356617 0.0116790263 8257.0808
|
|
56 -263.5085933878 0.298E-03 0.7298708933 0.0116699081 8300.4318
|
|
58 -263.5085657016 0.290E-03 0.7296125113 0.0116671819 8380.7098
|
|
60 -263.5084912520 0.280E-03 0.7289019609 0.0116592939 8528.5257
|
|
67 -263.5085110501 0.269E-03 0.7293636505 0.0116584458 8535.4033
|
|
68 -263.5085057166 0.265E-03 0.7293611453 0.0116578487 8545.2418
|
|
69 -263.5085201540 0.262E-03 0.7294356176 0.0116602980 8646.3588
|
|
70 -263.5085545738 0.262E-03 0.7300314410 0.0116607587 8659.3098
|
|
71 -263.5085411585 0.258E-03 0.7299474417 0.0116586494 8718.5666
|
|
72 -263.5084888511 0.260E-03 0.7294964698 0.0116526476 8722.8507
|
|
73 -263.5084716427 0.257E-03 0.7293067795 0.0116510813 8735.8709
|
|
74 -263.5084473338 0.255E-03 0.7290044007 0.0116495893 8803.5777
|
|
75 -263.5085289666 0.256E-03 0.7296786945 0.0116598894 8853.8407
|
|
76 -263.5085154435 0.253E-03 0.7295623034 0.0116583131 8894.7297
|
|
77 -263.5085163532 0.249E-03 0.7295415571 0.0116587329 8927.8647
|
|
78 -263.5085378586 0.247E-03 0.7297163265 0.0116616128 9008.6167
|
|
80 -263.5085775711 0.243E-03 0.7301163332 0.0116654681 9088.2189
|
|
81 -263.5085266743 0.245E-03 0.7296520952 0.0116598367 9122.7507
|
|
83 -263.5085168843 0.235E-03 0.7296601124 0.0116583037 9146.9217
|
|
84 -263.5085127443 0.232E-03 0.7295894550 0.0116584268 9191.2280
|
|
85 -263.5085429165 0.231E-03 0.7298304281 0.0116621669 9227.6359
|
|
86 -263.5085450136 0.229E-03 0.7299258636 0.0116614022 9333.8279
|
|
89 -263.5084940990 0.226E-03 0.7293855111 0.0116568924 9383.3858
|
|
90 -263.5085044559 0.224E-03 0.7293609073 0.0116596567 9387.9378
|
|
91 -263.5085036701 0.222E-03 0.7293080961 0.0116599794 9480.5539
|
|
92 -263.5085031541 0.219E-03 0.7293208126 0.0116598641 9485.6029
|
|
93 -263.5084710009 0.219E-03 0.7289491445 0.0116571985 9562.7807
|
|
95 -263.5084745085 0.218E-03 0.7289978806 0.0116573499 9606.7147
|
|
96 -263.5084222274 0.214E-03 0.7285228955 0.0116517692 9627.1088
|
|
97 -263.5084221136 0.212E-03 0.7284925412 0.0116520587 9678.8386
|
|
98 -263.5084270282 0.210E-03 0.7285716589 0.0116522258 9722.2997
|
|
100 -263.5084194572 0.207E-03 0.7283725135 0.0116528766 9756.6317
|
|
101 -263.5084707167 0.211E-03 0.7289917589 0.0116569143 9770.7970
|
|
103 -263.5084173342 0.210E-03 0.7284669794 0.0116513697 9827.5930
|
|
104 -263.5084137684 0.208E-03 0.7284766480 0.0116506628 9911.5087
|
|
105 -263.5084145191 0.211E-03 0.7284042168 0.0116521799 9946.3717
|
|
107 -263.5083789016 0.209E-03 0.7279996374 0.0116492986 9963.7978
|
|
109 -263.5083559617 0.206E-03 0.7277775360 0.0116466279 9999.7540
|
|
110 -263.5083318856 0.206E-03 0.7275484665 0.0116440560 10035.3796
|
|
111 -263.5082970259 0.207E-03 0.7271938354 0.0116406918 10093.3597
|
|
113 -263.5082673704 0.204E-03 0.7268407853 0.0116381159 10150.1197
|
|
114 -263.5082795388 0.203E-03 0.7269138721 0.0116397683 10228.3848
|
|
115 -263.5082353139 0.206E-03 0.7264812960 0.0116350747 10267.5698
|
|
119 -263.5082208353 0.202E-03 0.7262979138 0.0116342239 10286.5807
|
|
120 -263.5082059633 0.201E-03 0.7261544830 0.0116326623 10406.3727
|
|
123 -263.5082114056 0.198E-03 0.7262271838 0.0116329904 10445.9908
|
|
124 -263.5081988693 0.197E-03 0.7260431331 0.0116325042 10541.4945
|
|
125 -263.5082124442 0.196E-03 0.7261185274 0.0116345901 10631.4865
|
|
127 -263.5082160288 0.192E-03 0.7261738505 0.0116350424 10686.6409
|
|
128 -263.5082199078 0.191E-03 0.7262342771 0.0116352153 10698.5538
|
|
129 -263.5082205180 0.189E-03 0.7262575031 0.0116352074 10722.9478
|
|
131 -263.5082226438 0.186E-03 0.7262583783 0.0116358598 10738.8598
|
|
132 -263.5082562229 0.188E-03 0.7266098849 0.0116390766 10789.1757
|
|
134 -263.5082743014 0.186E-03 0.7267876407 0.0116408952 10808.9562
|
|
135 -263.5082749589 0.181E-03 0.7267305251 0.0116418242 10825.3203
|
|
136 -263.5082913712 0.181E-03 0.7269019488 0.0116433452 10867.2250
|
|
137 -263.5082757587 0.180E-03 0.7267666305 0.0116414875 10929.6699
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 23.174183 GB ] [ VIRT MEM : 43.000134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40290.088633 s ] [ CPU TIME: 2748566.608684 s ] <<<<< ..
|
|
|
|
* Number of generators 10483279
|
|
|
|
.. >>>>> [ RES MEM : 23.174183 GB ] [ VIRT MEM : 43.000134 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 40290.111490 s ] [ CPU TIME: 2748566.630674 s ] <<<<< ..
|
|
|
|
* Number of selectors 10483279
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8929601585162077
|
|
|
|
Summary at N_det = 10485760
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.41760156
|
|
# PT2 -0.09067420 0.00017991
|
|
# rPT2 -0.08963076 0.00017784
|
|
#
|
|
# E+PT2 -263.50827576 0.00017991
|
|
# E+rPT2 -263.50723232 0.00017784
|
|
# ============ =============================
|
|
|
|
N_det = 10485760
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 4.702932915060003E-003
|
|
E = -263.417601561814
|
|
Variance = 0.726766630490220
|
|
PT norm = 0.107895725041867
|
|
PT2 = -9.067419685319923E-002
|
|
rPT2 = -8.963076146556791E-002
|
|
E+PT2 = -263.508275758667 +/- 1.799082431285374E-004
|
|
E+rPT2 = -263.507232323279 +/- 1.778379449188844E-004
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 208.270293020158
|
|
Ven = -1030.44875883608
|
|
Vee = 295.633133350071
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.127730904033
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0911 -263.55908642
|
|
-0.0924 -263.56151531
|
|
-0.0933 -263.57566976
|
|
-0.0957 -263.57993643
|
|
-0.0997 -263.58179285
|
|
-0.1067 -263.58161361
|
|
-0.1179 -263.57874494
|
|
=========== ===================
|
|
|
|
* Number of unique beta determinants 2074420
|
|
* Number of unique alpha determinants 2075248
|
|
|
|
.. >>>>> [ RES MEM : 24.588772 GB ] [ VIRT MEM : 46.223286 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 44568.083053 s ] [ CPU TIME: 3040306.888510 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 20971520
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 33.94322926178575
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.4176015627 0.004703 0.340E-03
|
|
2 -263.4205220529 0.005503 0.228E-04
|
|
3 -263.4205941869 0.005601 0.510E-05
|
|
4 -263.4206016600 0.005625 0.246E-06
|
|
5 -263.4206026418 0.005628 0.248E-07
|
|
6 -263.4206027894 0.005629 0.609E-08
|
|
7 -263.4206028230 0.005629 0.146E-08
|
|
8 -263.4206028312 0.005629 0.308E-09
|
|
9 -263.4206028329 0.005629 0.667E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 43.969654 GB ] [ VIRT MEM : 70.287754 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82701.545001 s ] [ CPU TIME: 5643417.770572 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 24.438538 GB ] [ VIRT MEM : 46.066544 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82703.458240 s ] [ CPU TIME: 5643424.802947 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.4206028329415
|
|
* S^2 of state 1 0.5629016967669185E-02
|
|
* Saved determinants 20971520
|
|
--------------------------------------------------------------------------------
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 23.309189 GB ] [ VIRT MEM : 41.814762 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82987.960126 s ] [ CPU TIME: 5646965.245556 s ] <<<<< ..
|
|
|
|
* Number of generators 20965628
|
|
|
|
.. >>>>> [ RES MEM : 23.309189 GB ] [ VIRT MEM : 41.814762 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 82988.007309 s ] [ CPU TIME: 5646968.634707 s ] <<<<< ..
|
|
|
|
* Number of selectors 20965628
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.4206028329415
|
|
|
|
.. >>>>> [ RES MEM : 26.439514 GB ] [ VIRT MEM : 44.474758 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83006.834840 s ] [ CPU TIME: 5647743.027587 s ] <<<<< ..
|
|
|
|
* Number of generators 20965628
|
|
|
|
.. >>>>> [ RES MEM : 26.439514 GB ] [ VIRT MEM : 44.474758 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 83006.880349 s ] [ CPU TIME: 5647743.072925 s ] <<<<< ..
|
|
|
|
* Number of selectors 20965628
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 21648235
|
|
* Number of fragmented tasks 11073
|
|
* Number of threads for PT2 72
|
|
* Memory (Gb) 34.76283918157220
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
3 -263.5056174663 0.136E-02 0.6776549532 0.0109517263 2990.9560
|
|
4 -263.5060847840 0.957E-03 0.6800834917 0.0110305369 3663.4928
|
|
5 -263.5062137248 0.750E-03 0.6837623941 0.0110081839 4043.4541
|
|
6 -263.5074300434 0.132E-02 0.6948281813 0.0111511612 4574.5038
|
|
7 -263.5071433171 0.113E-02 0.6918509970 0.0111218624 4981.2939
|
|
8 -263.5075201276 0.104E-02 0.6963569695 0.0111490180 5444.0669
|
|
9 -263.5074830554 0.920E-03 0.6950469934 0.0111600332 5876.2935
|
|
10 -263.5080369046 0.996E-03 0.7010108054 0.0112151135 5999.9727
|
|
12 -263.5083066334 0.872E-03 0.7030469661 0.0112504460 6473.8280
|
|
14 -263.5087115968 0.886E-03 0.7077529709 0.0112869945 6869.6209
|
|
15 -263.5089033406 0.852E-03 0.7097825266 0.0113014394 6873.6468
|
|
16 -263.5089664693 0.799E-03 0.7099444033 0.0113150128 7084.2970
|
|
18 -263.5087668472 0.733E-03 0.7075647147 0.0113009137 7457.8489
|
|
19 -263.5088139507 0.680E-03 0.7070259307 0.0113231010 7677.2888
|
|
20 -263.5088509818 0.646E-03 0.7070394288 0.0113311585 8043.6238
|
|
21 -263.5087684034 0.619E-03 0.7064772807 0.0113192287 8203.6209
|
|
22 -263.5089044449 0.607E-03 0.7079121227 0.0113320157 8342.7900
|
|
24 -263.5089684846 0.557E-03 0.7082948583 0.0113441402 8704.4419
|
|
26 -263.5090579623 0.530E-03 0.7092774150 0.0113545557 9062.6519
|
|
27 -263.5091729188 0.522E-03 0.7102430134 0.0113685739 9343.2089
|
|
28 -263.5091064871 0.515E-03 0.7091621189 0.0113682090 9422.7090
|
|
29 -263.5091112538 0.497E-03 0.7091460069 0.0113692274 9922.4152
|
|
30 -263.5090842637 0.481E-03 0.7091346911 0.0113615392 10301.3094
|
|
32 -263.5090762436 0.441E-03 0.7092010743 0.0113581081 10491.2099
|
|
33 -263.5090484537 0.428E-03 0.7088014962 0.0113565030 10514.7203
|
|
34 -263.5091100264 0.420E-03 0.7094388389 0.0113634776 10887.1819
|
|
36 -263.5090555730 0.399E-03 0.7085817385 0.0113635973 11206.7689
|
|
38 -263.5090102018 0.372E-03 0.7081701299 0.0113592344 11416.9159
|
|
41 -263.5090292521 0.348E-03 0.7084394236 0.0113595356 11759.6208
|
|
42 -263.5089826314 0.342E-03 0.7080138465 0.0113536614 11935.1959
|
|
43 -263.5090831117 0.348E-03 0.7089763024 0.0113645957 12323.3798
|
|
47 -263.5090271144 0.331E-03 0.7079218571 0.0113664651 12424.8379
|
|
48 -263.5090191150 0.324E-03 0.7079193515 0.0113644188 12787.0415
|
|
49 -263.5090137595 0.318E-03 0.7078245689 0.0113652220 12870.2309
|
|
51 -263.5090821528 0.304E-03 0.7083999077 0.0113729669 13060.3109
|
|
53 -263.5091451371 0.324E-03 0.7091798380 0.0113771461 13237.1537
|
|
55 -263.5091168690 0.314E-03 0.7088457269 0.0113748841 13373.9898
|
|
56 -263.5091372113 0.305E-03 0.7090865108 0.0113771133 13451.3939
|
|
58 -263.5091973160 0.297E-03 0.7097748553 0.0113824868 13467.1629
|
|
59 -263.5091530046 0.296E-03 0.7094526743 0.0113760370 13612.0494
|
|
60 -263.5092179223 0.278E-03 0.7101360165 0.0113825734 13775.7281
|
|
61 -263.5092123453 0.273E-03 0.7099691805 0.0113832227 13953.4712
|
|
67 -263.5092436092 0.260E-03 0.7100172131 0.0113904104 14284.6709
|
|
71 -263.5093021880 0.254E-03 0.7104848853 0.0113984720 14294.8169
|
|
73 -263.5093621894 0.251E-03 0.7111412901 0.0114036794 14362.5440
|
|
74 -263.5093633439 0.243E-03 0.7112110270 0.0114023374 14491.4963
|
|
75 -263.5094098840 0.244E-03 0.7116368549 0.0114073902 14503.1929
|
|
76 -263.5093902836 0.242E-03 0.7114173889 0.0114056969 14556.6939
|
|
77 -263.5094026929 0.239E-03 0.7115781101 0.0114062415 14646.8149
|
|
78 -263.5094724686 0.233E-03 0.7121361502 0.0114150927 14798.5469
|
|
80 -263.5094993191 0.230E-03 0.7124627797 0.0114170799 14860.1504
|
|
81 -263.5094859864 0.228E-03 0.7122952700 0.0114161350 14903.0279
|
|
82 -263.5094749475 0.225E-03 0.7121466012 0.0114154283 14983.9709
|
|
83 -263.5094398144 0.225E-03 0.7118364836 0.0114112043 15049.3950
|
|
84 -263.5094542313 0.223E-03 0.7119287308 0.0114133988 15118.4669
|
|
85 -263.5094662057 0.220E-03 0.7120848325 0.0114137448 15166.6628
|
|
86 -263.5095118369 0.222E-03 0.7126355116 0.0114172341 15204.9409
|
|
87 -263.5095722142 0.228E-03 0.7130847218 0.0114251786 15372.8829
|
|
89 -263.5095355970 0.225E-03 0.7127223489 0.0114212901 15443.6018
|
|
91 -263.5095867246 0.225E-03 0.7133291709 0.0114256193 15564.3398
|
|
92 -263.5096441464 0.222E-03 0.7139840189 0.0114302519 15602.6149
|
|
93 -263.5096626844 0.221E-03 0.7142239083 0.0114314391 15653.1495
|
|
94 -263.5096311050 0.221E-03 0.7138592383 0.0114293015 15710.9598
|
|
95 -263.5096302510 0.218E-03 0.7138385920 0.0114292817 15727.6629
|
|
96 -263.5096350452 0.216E-03 0.7138222549 0.0114304336 15861.6161
|
|
97 -263.5096345572 0.214E-03 0.7138129896 0.0114304148 15865.6099
|
|
98 -263.5096689719 0.211E-03 0.7141789419 0.0114339456 15947.0569
|
|
100 -263.5096502009 0.210E-03 0.7139704940 0.0114319667 16000.1304
|
|
101 -263.5096394642 0.208E-03 0.7138115371 0.0114315546 16042.8599
|
|
103 -263.5096121324 0.206E-03 0.7135772635 0.0114280993 16140.9869
|
|
104 -263.5096206270 0.204E-03 0.7136790123 0.0114286289 16275.7758
|
|
105 -263.5095977375 0.203E-03 0.7134150951 0.0114266409 16317.0839
|
|
107 -263.5095427179 0.205E-03 0.7129178020 0.0114208428 16352.0589
|
|
108 -263.5095325724 0.203E-03 0.7127857994 0.0114200115 16356.1249
|
|
109 -263.5095141850 0.202E-03 0.7125876422 0.0114182406 16429.6139
|
|
110 -263.5095131002 0.200E-03 0.7125886844 0.0114180135 16569.2009
|
|
111 -263.5095220749 0.198E-03 0.7126829973 0.0114188873 16585.1549
|