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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec

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This commit is contained in:
Mickaël Véril 2020-11-30 09:58:44 +01:00
commit 12a43c8aa0
10 changed files with 1478 additions and 831 deletions
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4
CC_cc-pvdz.txt → Data/CC_cc-pvdz.txt
View File

@ -175,7 +175,7 @@ CC3 -231.581387684239189 -0.859142698599615
CC4 -231.582831060510870 -0.860586074871286 CC4 -231.582831060510870 -0.860586074871286
CCSD -231.544033762253434 -0.821788776613854 CCSD -231.544033762253434 -0.821788776613854
CCSDT -231.580171299040643 -0.857926313401076 CCSDT -231.580171299040643 -0.857926313401076
CCSDTQ CCSDTQ -231.582610176865614 -0.860365191225800
CCSD(T) -231.5797739 -0.8575289144 CCSD(T) -231.5797739 -0.8575289144
======== ========
@ -296,7 +296,7 @@ CC3 -263.612018090419497 -0.898365293520950
CC4 -263.612916665641080 -0.899263868742531 CC4 -263.612916665641080 -0.899263868742531
CCSD -263.571629105471231 -0.857976308572695 CCSD -263.571629105471231 -0.857976308572695
CCSDT -263.609733227090373 -0.896080430191809 CCSDT -263.609733227090373 -0.896080430191809
CCSDTQ CCSDTQ -263.612628875418693 -0.898976078520330
CCSD(T) -263.6098782 -0.8962254031 CCSD(T) -263.6098782 -0.8962254031
========= =========

25
Data/benzene_cc-pvdz.dat Normal file
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@ -0,0 +1,25 @@
5 -230.72083651 -231.41203088 0.00000000 -231.29473871 0.00000000
5 -230.75163842 -231.40279551 0.00000000 -231.29884777 0.00000000
10 -230.78567219 -231.39803075 0.00000000 -231.30609436 0.00000000
20 -230.82133770 -231.39776468 0.00000000 -231.31724729 0.00000000
40 -230.85793621 -231.40238847 0.00000000 -231.33060240 0.00000000
80 -230.89192992 -231.40133415 0.00000000 -231.33899126 0.00000000
160 -230.92410634 -231.40337801 0.00000000 -231.34864833 0.00000000
320 -230.97261253 -231.40288990 0.00000000 -231.35937339 0.00000000
640 -231.02580092 -231.40656862 0.00000000 -231.37311490 0.00000000
1280 -231.08348423 -231.41296798 0.00034900 -231.38847330 0.00032305
2560 -231.13913946 -231.42359457 0.00014761 -231.40592300 0.00013844
5120 -231.20284174 -231.43885239 0.00023303 -231.42723362 0.00022156
10240 -231.26254314 -231.45465958 0.00023095 -231.44749222 0.00022234
20480 -231.31467270 -231.47003852 0.00028328 -231.46573521 0.00027543
40960 -231.35324560 -231.48362488 0.00022493 -231.48084856 0.00022014
81920 -231.38070779 -231.49398596 0.00017940 -231.49204648 0.00017633
163840 -231.39954633 -231.50152329 0.00017329 -231.50003954 0.00017077
327680 -231.41187788 -231.50708860 0.00015443 -231.50584519 0.00015242
655360 -231.41917176 -231.51018106 0.00015376 -231.50906750 0.00015188
1310720 -231.42316957 -231.51217994 0.00016157 -231.51112453 0.00015966
2621440 -231.42550380 -231.51317814 0.00016711 -231.51215552 0.00016516
5242880 -231.42759738 -231.51410869 0.00016995 -231.51311454 0.00016799
10485760 -231.42990725 -231.51483805 0.00016966 -231.51387945 0.00016774
20971520 -231.43276347 -231.51607864 0.00016286 -231.51515766 0.00016106
41942967 -231.43743865 -231.51831466 0.00015944 -231.51744905 0.00015773

91
Data/extract_data.ml Normal file
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@ -0,0 +1,91 @@
let read_file filename =
let ic = open_in filename in
let rec aux accu =
try
let new_accu =
(input_line ic) :: accu
in
aux new_accu
with End_of_file ->
(close_in ic; List.rev accu)
in
aux []
let rec find_x x = function
| [] -> []
| line :: rest ->
let line = String.trim line in
match String.split_on_char ' ' line with
| x_test :: _ ->
if x_test = x then line :: rest
else find_x x rest
| _ -> find_x x rest
let get find_x conversion lines =
match find_x lines with
| line :: rest ->
begin
match String.split_on_char '=' line with
| _ :: n :: _ -> conversion @@ String.trim n, rest
| _ -> raise Exit
end
| [] -> raise Exit
let read_float x =
match String.split_on_char ' ' x with
| x :: _ -> float_of_string x
| [] -> invalid_arg x
let find_summary = find_x "N_det"
let get_ndet = get find_summary int_of_string
let find_nstates = find_x "N_states"
let get_nstates = get find_nstates int_of_string
let find_nsop = find_x "N_sop"
let get_nsop = get find_nsop int_of_string
let find_variance = find_x "Variance"
let get_variance = get find_variance read_float
let find_pt2 = find_x "PT2"
let get_pt2 = get find_pt2 read_float
let find_rpt2 = find_x "rPT2"
let get_rpt2 = get find_rpt2 read_float
let find_e = find_x "E"
let get_e = get find_e float_of_string
let rec read_block lines =
let ndet, lines = get_ndet lines in
let nstates, lines = get_nstates lines in
let nsop, lines = get_nsop lines in
Printf.printf "%10d %10d" ndet nsop ;
let rec aux lines = function
| 0 -> (Printf.printf "\n%!" ; lines)
| n -> (
let e, lines = get_e lines in
let variance, lines = get_variance lines in
let pt2, lines = get_pt2 lines in
let rpt2, lines = get_rpt2 lines in
Printf.printf " %16.10e %16.10f %16.10f" pt2 rpt2 e;
aux lines (n-1) )
in
aux lines nstates
let rec read_blocks lines =
try
let lines = read_block lines in
read_blocks lines
with Exit -> ()
let () =
Array.iteri (fun i fname ->
if i = 0 then () else
let lines = read_file fname in
read_blocks lines) Sys.argv

25
Data/furan_cc-pvdz.dat Normal file
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@ -0,0 +1,25 @@
5 -228.64153039 -229.29144982 0.00000000 -229.19136913 0.00000000
5 -228.67292343 -229.28442281 0.00000000 -229.19616413 0.00000000
10 -228.70550638 -229.28199633 0.00000000 -229.20362106 0.00000000
20 -228.73864776 -229.27755161 0.00000000 -229.21042163 0.00000000
40 -228.77077964 -229.27627788 0.00000000 -229.21717389 0.00000000
80 -228.80894542 -229.27664788 0.00000000 -229.22656079 0.00000000
160 -228.85349205 -229.27477936 0.00000000 -229.23440266 0.00000000
320 -228.90165500 -229.27561600 0.00000000 -229.24437035 0.00000000
640 -228.95978744 -229.27939852 0.00000000 -229.25693145 0.00000000
1280 -229.01866929 -229.28592587 0.00015368 -229.27054108 0.00014483
2560 -229.07314406 -229.29686626 0.00006704 -229.28654887 0.00006395
5120 -229.12802968 -229.31012059 0.00015656 -229.30372437 0.00015106
10240 -229.17487038 -229.32247674 0.00017874 -229.31857580 0.00017401
20480 -229.21336887 -229.33380791 0.00030985 -229.33141922 0.00030370
40960 -229.24195892 -229.34411161 0.00017332 -229.34253158 0.00017064
81920 -229.26306500 -229.35180566 0.00014074 -229.35069417 0.00013898
163840 -229.27773871 -229.35795333 0.00013737 -229.35709333 0.00013590
327680 -229.28709371 -229.36173195 0.00012037 -229.36101288 0.00011921
655360 -229.29245310 -229.36387092 0.00012213 -229.36322250 0.00012102
1310720 -229.29538913 -229.36531245 0.00011637 -229.36469566 0.00011534
2621440 -229.29667693 -229.36568404 0.00013216 -229.36508341 0.00013101
5242880 -229.29795750 -229.36598692 0.00013014 -229.36540311 0.00012902
10485760 -229.29946886 -229.36720518 0.00013314 -229.36662801 0.00013201
20971320 -229.30172218 -229.36780936 0.00013202 -229.36725985 0.00013092
41919613 -229.30539838 -229.36943114 0.00012907 -229.36891636 0.00012803

2
Manuscript/Ec.tex
View File

@ -146,7 +146,7 @@ We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for
\hline \hline
CCSD & $-231.5440$ & $-821.8$ & $-263.5640$ & $-861.0$ & $-263.5347$ & $-864.9$ & $-247.5559$ & $-840.7$ & $-263.5716$ & $-858.0$ & $-295.5248$ & $-909.1$ & $-279.5911$ & $-873.8$ \\ CCSD & $-231.5440$ & $-821.8$ & $-263.5640$ & $-861.0$ & $-263.5347$ & $-864.9$ & $-247.5559$ & $-840.7$ & $-263.5716$ & $-858.0$ & $-295.5248$ & $-909.1$ & $-279.5911$ & $-873.8$ \\
CCSDT & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\ CCSDT & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\
CCSDTQ & & & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & & & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\ CCSDTQ & $-231.5826$ & $-860.4$ & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & $-263.6126$ & $-899.0$ & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\
\hline \hline
CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\ CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\
\hline \hline

300
benzene/cc-pvdz/benzene.localized.nofci.out
View File

@ -4400,3 +4400,303 @@ Iter Energy S^2 Residual
===== ================ =========== =========== ===== ================ =========== ===========
1 -231.4327634693 0.005264 0.551E-03 1 -231.4327634693 0.005264 0.551E-03
2 -231.4372846158 0.006340 0.534E-04 2 -231.4372846158 0.006340 0.534E-04
3 -231.4374200141 0.006507 0.104E-04
4 -231.4374361301 0.006556 0.518E-06
5 -231.4374382506 0.006562 0.556E-07
6 -231.4374385680 0.006564 0.125E-07
7 -231.4374386330 0.006565 0.295E-08
8 -231.4374386482 0.006565 0.620E-09
9 -231.4374386514 0.006565 0.140E-09
10 -231.4374386521 0.006565 0.338E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.969978 GB ] [ VIRT MEM : 101.933014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302308.227986 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 33.032570 GB ] [ VIRT MEM : 53.495495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302312.220949 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.4374386521179
* S^2 of state 1 0.6564854451755553E-02
* Saved determinants 41942967
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.722668 GB ] [ VIRT MEM : 45.875984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302801.129950 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 30.722668 GB ] [ VIRT MEM : 45.875984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302801.220864 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4374386521179
.. >>>>> [ RES MEM : 37.288967 GB ] [ VIRT MEM : 51.504250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302838.316246 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 37.288967 GB ] [ VIRT MEM : 51.504250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302838.403131 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42670581
* Number of fragmented tasks 12385
* Number of threads for PT2 72
* Memory (Gb) 45.22153195876628
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5166011813 0.195E-02 0.6045804863 0.0106441053 5036.6945
4 -231.5168369843 0.128E-02 0.6069996124 0.0106539065 6135.5859
5 -231.5175961420 0.133E-02 0.6143823297 0.0107306414 7121.9094
6 -231.5177365254 0.108E-02 0.6143059917 0.0107677295 8203.6928
7 -231.5180780014 0.968E-03 0.6179613935 0.0108004577 8969.7188
8 -231.5185526755 0.964E-03 0.6231192152 0.0108458245 9848.2479
9 -231.5180991176 0.880E-03 0.6195823764 0.0107808027 10707.1338
10 -231.5179800848 0.806E-03 0.6185312326 0.0107651866 10852.7810
11 -231.5182084922 0.751E-03 0.6205199310 0.0107960691 11094.0225
12 -231.5184013838 0.712E-03 0.6222492855 0.0108203684 11715.5540
13 -231.5182241083 0.678E-03 0.6209402108 0.0107981471 11991.1326
14 -231.5187319701 0.813E-03 0.6256191663 0.0108563513 12569.1287
15 -231.5190975048 0.852E-03 0.6290695228 0.0108988381 13072.7545
16 -231.5189422415 0.812E-03 0.6279480614 0.0108753647 13506.7089
18 -231.5190705599 0.737E-03 0.6287556003 0.0108939757 13859.2592
19 -231.5189315388 0.711E-03 0.6275759163 0.0108792330 14501.3372
20 -231.5186975277 0.709E-03 0.6256495785 0.0108504933 15311.6568
21 -231.5186443760 0.676E-03 0.6252595141 0.0108429689 15466.1529
22 -231.5184689644 0.669E-03 0.6237766028 0.0108218967 15645.2291
23 -231.5182210631 0.688E-03 0.6216886428 0.0107939125 15833.9944
24 -231.5183174809 0.665E-03 0.6221518683 0.0108102002 16218.9319
25 -231.5183092289 0.638E-03 0.6219501601 0.0108110081 16455.8320
26 -231.5182160233 0.620E-03 0.6207711616 0.0108059310 16529.7772
27 -231.5181974486 0.596E-03 0.6200894552 0.0108116539 17215.7869
28 -231.5182447091 0.576E-03 0.6204734074 0.0108174023 17883.1160
29 -231.5183425039 0.554E-03 0.6211727995 0.0108311105 18387.2963
30 -231.5183393790 0.535E-03 0.6213298053 0.0108266972 18983.4662
31 -231.5183641876 0.518E-03 0.6216488419 0.0108292572 19120.2734
32 -231.5183143164 0.504E-03 0.6210212436 0.0108265095 19582.4389
33 -231.5183457823 0.497E-03 0.6214008259 0.0108270597 19865.4609
34 -231.5182848778 0.486E-03 0.6209494027 0.0108179986 20480.1267
35 -231.5183016697 0.472E-03 0.6209663575 0.0108204951 20820.6558
36 -231.5184182021 0.473E-03 0.6219596368 0.0108346509 20970.8564
37 -231.5183269163 0.469E-03 0.6209971888 0.0108262407 21087.0400
38 -231.5183887910 0.461E-03 0.6216668775 0.0108320499 21421.1169
39 -231.5183408556 0.451E-03 0.6211468058 0.0108274727 21447.4800
40 -231.5182304812 0.443E-03 0.6203143692 0.0108119717 22059.5029
41 -231.5181347233 0.442E-03 0.6194677034 0.0108005107 22101.1881
42 -231.5181125190 0.432E-03 0.6192903526 0.0107971620 22595.9414
43 -231.5181322183 0.422E-03 0.6195106559 0.0107982979 23137.6879
44 -231.5181245189 0.412E-03 0.6195567402 0.0107959832 23653.1729
46 -231.5181457108 0.389E-03 0.6199120004 0.0107968631 23767.5350
47 -231.5181762626 0.382E-03 0.6200373939 0.0108024425 24019.0979
48 -231.5181239780 0.378E-03 0.6196424220 0.0107946425 24189.1050
49 -231.5181508377 0.352E-03 0.6198009436 0.0107985496 24390.9226
50 -231.5181668084 0.341E-03 0.6198556784 0.0108012976 24705.4241
51 -231.5181836934 0.335E-03 0.6199366542 0.0108044920 24838.5232
52 -231.5181364015 0.332E-03 0.6196906323 0.0107968834 25058.0720
53 -231.5181445847 0.325E-03 0.6199539690 0.0107948447 25495.1137
55 -231.5180995590 0.318E-03 0.6195802100 0.0107893735 25623.3388
56 -231.5180885521 0.320E-03 0.6195418235 0.0107868317 26039.7834
58 -231.5181817602 0.316E-03 0.6201834156 0.0108003635 26057.9962
59 -231.5181146584 0.317E-03 0.6195847823 0.0107926277 26281.4912
61 -231.5181005035 0.317E-03 0.6195041811 0.0107910196 26360.1530
62 -231.5181448502 0.315E-03 0.6198779448 0.0107961425 26692.6732
63 -231.5181371365 0.310E-03 0.6197716748 0.0107953520 26801.8911
64 -231.5181472858 0.306E-03 0.6198196250 0.0107969062 27070.6250
65 -231.5181880600 0.304E-03 0.6202886783 0.0108007720 27260.0842
67 -231.5181360147 0.297E-03 0.6198112575 0.0107950731 27296.4431
69 -231.5182727092 0.282E-03 0.6212769684 0.0108079810 27474.6988
70 -231.5183151423 0.281E-03 0.6216191736 0.0108132684 27729.9259
71 -231.5183305313 0.277E-03 0.6217575995 0.0108147901 27787.8880
72 -231.5183358049 0.274E-03 0.6216763433 0.0108169980 28170.9109
73 -231.5183436054 0.270E-03 0.6218245723 0.0108166234 28319.6167
75 -231.5183900752 0.260E-03 0.6221254188 0.0108238210 28325.8268
76 -231.5183683788 0.257E-03 0.6219297377 0.0108212740 28366.2036
77 -231.5183775271 0.254E-03 0.6219621035 0.0108230027 28576.4916
78 -231.5183937968 0.251E-03 0.6221376034 0.0108245937 28807.5100
80 -231.5183743218 0.247E-03 0.6219964928 0.0108216632 29022.3452
81 -231.5183385261 0.246E-03 0.6216219095 0.0108184125 29104.7209
82 -231.5183213891 0.240E-03 0.6214119680 0.0108172529 29282.7529
83 -231.5183473887 0.239E-03 0.6216526254 0.0108204380 29314.9745
84 -231.5183725790 0.237E-03 0.6217978632 0.0108243113 29495.0869
85 -231.5184114961 0.238E-03 0.6221626100 0.0108284746 29601.1490
86 -231.5184228744 0.235E-03 0.6222666081 0.0108296946 29786.2591
87 -231.5184565225 0.229E-03 0.6224461053 0.0108354734 29971.0947
88 -231.5184330367 0.227E-03 0.6222138906 0.0108331798 29975.9379
89 -231.5184239737 0.225E-03 0.6220243296 0.0108336246 30149.0709
90 -231.5184179477 0.223E-03 0.6219548713 0.0108328962 30201.0874
91 -231.5183965334 0.221E-03 0.6218091101 0.0108295236 30380.2383
92 -231.5184058691 0.219E-03 0.6219261446 0.0108298481 30502.0039
93 -231.5183979948 0.217E-03 0.6218585032 0.0108288212 30642.9383
94 -231.5184452603 0.211E-03 0.6223300872 0.0108338168 30944.0700
97 -231.5185003777 0.208E-03 0.6228323903 0.0108406687 31042.2241
98 -231.5185288824 0.208E-03 0.6231121138 0.0108433638 31141.9211
100 -231.5184976858 0.206E-03 0.6227950965 0.0108403153 31308.5440
103 -231.5183441036 0.197E-03 0.6215841152 0.0108205146 31542.1059
104 -231.5183363466 0.195E-03 0.6215526137 0.0108192329 31746.1423
105 -231.5183184888 0.194E-03 0.6213630684 0.0108174383 31948.9643
107 -231.5183429381 0.196E-03 0.6217332226 0.0108184843 32010.1669
108 -231.5183158665 0.191E-03 0.6213782589 0.0108172625 32056.8629
109 -231.5182958572 0.191E-03 0.6211869772 0.0108151926 32160.9993
110 -231.5182964076 0.189E-03 0.6212019009 0.0108149397 32223.0016
111 -231.5182788884 0.188E-03 0.6209913937 0.0108137114 32386.3707
112 -231.5182702956 0.187E-03 0.6209140977 0.0108126382 32457.9826
113 -231.5182886801 0.186E-03 0.6210856723 0.0108149649 32585.1290
114 -231.5183412417 0.192E-03 0.6215745039 0.0108207414 32861.5790
115 -231.5183318147 0.190E-03 0.6214793228 0.0108196759 32903.9956
117 -231.5183213238 0.186E-03 0.6213965859 0.0108187477 32909.9819
118 -231.5183155919 0.185E-03 0.6213536002 0.0108177744 33057.0261
119 -231.5183036601 0.184E-03 0.6212462964 0.0108164266 33106.3167
120 -231.5182835456 0.183E-03 0.6210285996 0.0108145333 33251.1368
121 -231.5182730220 0.182E-03 0.6209337622 0.0108133554 33253.9502
122 -231.5182433375 0.183E-03 0.6206268323 0.0108103228 33448.1639
123 -231.5182423350 0.182E-03 0.6206003158 0.0108104148 33638.8373
124 -231.5182507591 0.180E-03 0.6206211629 0.0108124218 33848.3055
125 -231.5182491653 0.179E-03 0.6206205044 0.0108118310 33995.9165
126 -231.5182313232 0.180E-03 0.6204521925 0.0108103523 34162.7940
127 -231.5182605033 0.181E-03 0.6207489988 0.0108130983 34237.2553
128 -231.5182495277 0.180E-03 0.6206538585 0.0108116244 34431.2601
129 -231.5182324213 0.179E-03 0.6204630386 0.0108100580 34460.2369
131 -231.5182062023 0.179E-03 0.6201745827 0.0108076590 34665.8752
134 -231.5183361552 0.182E-03 0.6214233607 0.0108214119 34849.0476
135 -231.5183432119 0.180E-03 0.6215115765 0.0108218445 34900.7291
136 -231.5183599706 0.180E-03 0.6216460195 0.0108239516 35069.8295
137 -231.5183600420 0.179E-03 0.6216559821 0.0108240283 35204.8357
138 -231.5183405458 0.178E-03 0.6214681497 0.0108219814 35398.0979
139 -231.5183534932 0.178E-03 0.6216122234 0.0108229459 35410.0724
140 -231.5183537078 0.176E-03 0.6215547870 0.0108237418 35455.5152
141 -231.5183665869 0.176E-03 0.6216434299 0.0108254425 35602.7008
142 -231.5183751148 0.175E-03 0.6216943171 0.0108269028 35720.7178
143 -231.5183851018 0.174E-03 0.6217943209 0.0108279789 35845.8239
144 -231.5183650777 0.174E-03 0.6215869797 0.0108260324 35913.8106
145 -231.5183432901 0.175E-03 0.6213804791 0.0108237062 36015.6583
146 -231.5183565242 0.174E-03 0.6215015002 0.0108252080 36106.9348
147 -231.5183499301 0.173E-03 0.6214394024 0.0108243871 36257.6039
148 -231.5183509434 0.172E-03 0.6214337846 0.0108247143 36428.9948
149 -231.5183564936 0.171E-03 0.6215236545 0.0108247531 36460.9918
150 -231.5183408905 0.167E-03 0.6214947936 0.0108213418 36476.0936
151 -231.5183291386 0.166E-03 0.6213650924 0.0108203451 36751.5778
152 -231.5183389364 0.166E-03 0.6214650394 0.0108214916 36819.8849
153 -231.5183271148 0.165E-03 0.6213456583 0.0108203061 36982.8709
154 -231.5183199919 0.164E-03 0.6212433508 0.0108199829 37148.2820
155 -231.5183281975 0.163E-03 0.6213361119 0.0108207233 37278.4129
156 -231.5183203892 0.162E-03 0.6212809081 0.0108195903 37379.9283
157 -231.5183175151 0.160E-03 0.6212556060 0.0108192142 37528.4081
158 -231.5183146637 0.159E-03 0.6212454830 0.0108187129 37637.7772
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 37.646820 GB ] [ VIRT MEM : 51.413654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340637.709812 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 37.646820 GB ] [ VIRT MEM : 51.413654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340637.800906 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928531
* 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 0.8993838120037954
Summary at N_det = 41942967
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43743865
# PT2 -0.08087601 0.00015944
# rPT2 -0.08001040 0.00015773
#
# E+PT2 -231.51831466 0.00015944
# E+rPT2 -231.51744905 0.00015773
# ============ =============================
N_det = 41942967
N_states = 1
* State 1
< S^2 > = 6.564854451755553E-003
E = -231.437438652118
Variance = 0.621245483036951
PT norm = 0.104013042165608
PT2 = -8.087601158293722E-002
rPT2 = -8.001040201131919E-002
E+PT2 = -231.518314663701 +/- 1.594391908823730E-004
E+rPT2 = -231.517449054129 +/- 1.577327258006067E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.246929710769
Vee = 278.708279861240
Vecp = 0.000000000000000E+000
T = 231.221392636564
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0824 -231.59435831
-0.0840 -231.58988925
-0.0855 -231.58126240
-0.0867 -231.57952944
-0.0880 -231.57898515
-0.0899 -231.58194083
-0.0940 -231.58293908
=========== ===================
* Number of unique beta determinants 5356566
* Number of unique alpha determinants 5423556
.. >>>>> [ RES MEM : 50.963902 GB ] [ VIRT MEM : 66.597164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414873.018948 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885910
* Number of threads for diagonalization 72
* Memory(Gb) 114.7719204910100
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4374386522 0.006565 0.113E-02
2 -231.4467343141 0.008305 0.189E-03
3 -231.4470845092 0.008661 0.265E-04
4 -231.4471368146 0.008803 0.182E-05
5 -231.4471450482 0.008826 0.322E-06
6 -231.4471469777 0.008827 0.968E-07

635
benzene/cc-pvdz/benzene.restart.nofci.out Normal file
View File

@ -0,0 +1,635 @@
Date: 27/11/2020 11:25:47
===============
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 : benzene.restart
Task server running : tcp://172.28.1.118:41279
* mo_num 114
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035778 s ] [ CPU TIME: 1.959941 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037969 s ] [ CPU TIME: 2.072153 s ] <<<<< ..
* N_int 2
MO map initialized: 21487290
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061343 s ] [ CPU TIME: 3.284329 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094223 s ] [ CPU TIME: 5.046322 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117669 s ] [ CPU TIME: 6.381231 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121540 s ] [ CPU TIME: 6.617449 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019974 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.126479 s ] [ CPU TIME: 6.898765 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130820 s ] [ CPU TIME: 7.144232 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135289 s ] [ CPU TIME: 7.424780 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136367 s ] [ CPU TIME: 7.494190 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021431 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.245315 s ] [ CPU TIME: 12.825053 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021854 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.248393 s ] [ CPU TIME: 12.852167 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021885 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.254737 s ] [ CPU TIME: 13.242542 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021896 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.257929 s ] [ CPU TIME: 13.450553 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 160.661808013916 MB
Number of AO integrals : 13722502
cpu time : 523.935912000000 s
wall time : 8.42775106430054 s ( x 62.1679387540719 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.177414 GB ] [ VIRT MEM : 5.305397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.603319 s ] [ CPU TIME: 531.855540 s ] <<<<< ..
Buffers : 51.06487 MB / core
8.333333 % in 5.93230700492859 s 290.131484985352 MB
Molecular integrals provided:
Size of MO map 285.356323242188 MB
Number of MO integrals: 14799155
cpu time : 501.047383000000 s
wall time : 8.81102108955383 s ( x 56.8659838522043 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.113537 GB ] [ VIRT MEM : 6.310398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.378232 s ] [ CPU TIME: 1032.670565 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.113537 GB ] [ VIRT MEM : 6.310398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.417928 s ] [ CPU TIME: 1035.364243 s ] <<<<< ..
* Number of determinants 41942967
* Dimension of the psi arrays 41942967
Read psi_coef 41942967 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.736610 GB ] [ VIRT MEM : 6.935406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.330834 s ] [ CPU TIME: 1826.758995 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.736610 GB ] [ VIRT MEM : 6.935406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.331474 s ] [ CPU TIME: 1826.759467 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 4.236927 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.367027 s ] [ CPU TIME: 4840.390496 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.237000 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.481796 s ] [ CPU TIME: 4846.229993 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 4.237000 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.482635 s ] [ CPU TIME: 4846.287746 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.483292 GB ] [ VIRT MEM : 10.685417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 360.984818 s ] [ CPU TIME: 5034.226509 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.080535 s ] [ CPU TIME: 5040.979605 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.089481 s ] [ CPU TIME: 5041.613655 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.131487 s ] [ CPU TIME: 5044.589642 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.134039 s ] [ CPU TIME: 5044.770540 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.147943 s ] [ CPU TIME: 5045.755677 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3576006
* Number of unique alpha determinants 3614469
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.750416 GB ] [ VIRT MEM : 20.454105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.302540 s ] [ CPU TIME: 5627.098501 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.750652 GB ] [ VIRT MEM : 20.454105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.324503 s ] [ CPU TIME: 5628.655405 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.752594 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.449875 s ] [ CPU TIME: 5636.723846 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.752594 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.450730 s ] [ CPU TIME: 5636.784142 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.461461 s ] [ CPU TIME: 5637.537475 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 392.476138 s ] [ CPU TIME: 5638.561971 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.716562 s ] [ CPU TIME: 1205737.667761 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.744969 s ] [ CPU TIME: 1205737.668826 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.817247 s ] [ CPU TIME: 1205737.670345 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.817524 s ] [ CPU TIME: 1205737.670563 s ] <<<<< ..
* Nuclear repulsion energy 203.8798185608473
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18146.878238 s ] [ CPU TIME: 1205737.672090 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18149.292224 s ] [ CPU TIME: 1205778.909959 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18149.328860 s ] [ CPU TIME: 1205778.910698 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18149.370681 s ] [ CPU TIME: 1205778.912150 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.920631 GB ] [ VIRT MEM : 30.088200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18150.325070 s ] [ CPU TIME: 1205779.853548 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.593547 s ] [ CPU TIME: 1205870.894454 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.623326 s ] [ CPU TIME: 1205873.004400 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.645204 s ] [ CPU TIME: 1205874.554355 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18151.645576 s ] [ CPU TIME: 1205874.581364 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942967
* Number of threads for diagonalization 72
* Memory(Gb) 66.30273018032312
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4374386521 0.006565 0.338E-10
2 -231.4374386523 0.006565 0.121E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.858036 GB ] [ VIRT MEM : 78.557899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53592.005389 s ] [ CPU TIME: 3599496.559910 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.920677 GB ] [ VIRT MEM : 30.120380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53594.219560 s ] [ CPU TIME: 3599503.505670 s ] <<<<< ..
* Energy of state 1 -231.4374386522564
* S^2 of state 1 0.6564858179610653E-02
* Saved determinants 41942967
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54059.212208 s ] [ CPU TIME: 3603657.710186 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54059.264825 s ] [ CPU TIME: 3603657.710900 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54078.950267 s ] [ CPU TIME: 3604088.843516 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54078.974203 s ] [ CPU TIME: 3604090.534110 s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54079.065454 s ] [ CPU TIME: 3604097.088087 s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4374386522564
.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54107.892962 s ] [ CPU TIME: 3605335.545224 s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54107.980296 s ] [ CPU TIME: 3605335.632338 s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42670581
* Number of fragmented tasks 12385
* Number of threads for PT2 72
* Memory (Gb) 45.22153195876628
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 108
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
103 104 105 106 107 108
109 110 111 112 113 114
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 52.810612 GB ] [ VIRT MEM : 58.700779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54249.476026 s ] [ CPU TIME: 3606861.972906 s ] <<<<< ..
3 -231.5172565633 0.406E-03 0.6115476823 0.0107034870 5005.4436
4 -231.5173125110 0.279E-03 0.6121703179 0.0106941931 6097.7633
5 -231.5178089165 0.673E-03 0.6175964915 0.0107388876 7057.2226
6 -231.5179183736 0.540E-03 0.6171355474 0.0107750328 8135.2676
7 -231.5183272570 0.633E-03 0.6216775461 0.0108124793 8840.8934
8 -231.5186645590 0.645E-03 0.6256875096 0.0108410946 9746.6453
9 -231.5180980548 0.714E-03 0.6209811994 0.0107635018 10579.6840
10 -231.5182542854 0.647E-03 0.6227075773 0.0107759275 10695.0867
11 -231.5185249536 0.639E-03 0.6250424612 0.0108121170 10974.3735
12 -231.5186538264 0.597E-03 0.6260635520 0.0108307902 11684.6959
13 -231.5184531051 0.585E-03 0.6242188563 0.0108095717 11850.6248
14 -231.5188806953 0.695E-03 0.6279654832 0.0108611093 12482.3416
15 -231.5192337110 0.743E-03 0.6315374711 0.0108995590 12997.6909
16 -231.5190906542 0.709E-03 0.6305455227 0.0108771190 13167.4299
17 -231.5192265575 0.680E-03 0.6312791520 0.0108998495 13307.4379
18 -231.5192585727 0.637E-03 0.6314724412 0.0109036828 13696.6693
19 -231.5191922454 0.606E-03 0.6310841288 0.0108955440 14412.5987
20 -231.5189849418 0.607E-03 0.6293307072 0.0108698542 15194.3835
21 -231.5189656611 0.577E-03 0.6291701641 0.0108671926 15433.1758
22 -231.5187651849 0.587E-03 0.6273902136 0.0108442592 15589.5383
23 -231.5184088494 0.656E-03 0.6241329234 0.0108054213 15730.1198
24 -231.5185107858 0.636E-03 0.6247379283 0.0108217380 16077.5317
25 -231.5183738336 0.625E-03 0.6232620815 0.0108095436 16274.2678
26 -231.5183255497 0.602E-03 0.6225863697 0.0108089905 16400.1262
27 -231.5182814936 0.581E-03 0.6216514189 0.0108120606 17063.7253
28 -231.5183899183 0.570E-03 0.6227112888 0.0108228327 17705.7226
29 -231.5184604228 0.543E-03 0.6231502901 0.0108331832 18231.0558
30 -231.5185024661 0.526E-03 0.6238735457 0.0108325495 18820.2387
31 -231.5185211771 0.509E-03 0.6239913315 0.0108356990 18981.6667
32 -231.5184452650 0.499E-03 0.6230284914 0.0108307467 19500.0312
33 -231.5184588478 0.491E-03 0.6231925849 0.0108305694 19729.7632
34 -231.5184340372 0.477E-03 0.6231097363 0.0108252899 20320.1937
35 -231.5185405538 0.471E-03 0.6240191868 0.0108366303 20565.5767
36 -231.5186242732 0.465E-03 0.6247002293 0.0108473167 20813.4728
37 -231.5185419411 0.460E-03 0.6237964984 0.0108400153 20956.9720
38 -231.5185542154 0.447E-03 0.6239473171 0.0108410937 21426.8087
40 -231.5183890602 0.433E-03 0.6225340487 0.0108200859 21657.9568
41 -231.5182987212 0.432E-03 0.6217353584 0.0108093625 21928.6114
42 -231.5182630463 0.423E-03 0.6213980755 0.0108050649 22427.9145
43 -231.5182931149 0.414E-03 0.6217572230 0.0108066900 22971.9819
44 -231.5182946053 0.404E-03 0.6218388389 0.0108058164 23470.8837
46 -231.5182905733 0.382E-03 0.6219866344 0.0108037041 23807.2278
47 -231.5183185643 0.375E-03 0.6220848999 0.0108091430 23819.0108
48 -231.5182616997 0.372E-03 0.6215956116 0.0108015637 23993.7917
49 -231.5182922828 0.350E-03 0.6217844672 0.0108063361 24258.7347
50 -231.5183187436 0.339E-03 0.6219426878 0.0108103241 24479.6747
51 -231.5183309605 0.332E-03 0.6219655871 0.0108130313 24684.3085
52 -231.5182489559 0.336E-03 0.6212924448 0.0108025741 24848.0015
53 -231.5182016052 0.327E-03 0.6210083686 0.0107947585 25235.6067
54 -231.5181703763 0.323E-03 0.6207904070 0.0107901772 25346.6637
55 -231.5181645579 0.317E-03 0.6206610632 0.0107905363 25451.9388
56 -231.5181151751 0.323E-03 0.6202037400 0.0107847003 25955.3532
59 -231.5181248027 0.319E-03 0.6201335377 0.0107882128 26099.3098
61 -231.5181420309 0.326E-03 0.6204549703 0.0107884238 26163.5693
62 -231.5181640333 0.322E-03 0.6205513162 0.0107920998 26705.9317
64 -231.5181944231 0.312E-03 0.6207424059 0.0107959940 26888.4603
65 -231.5182257573 0.309E-03 0.6210618116 0.0107994824 27041.7797
67 -231.5181974540 0.302E-03 0.6207734103 0.0107966731 27184.1387
69 -231.5183106180 0.286E-03 0.6219344779 0.0108078485 27238.6191
70 -231.5183288163 0.283E-03 0.6220387170 0.0108104884 27727.7316
72 -231.5183474119 0.279E-03 0.6220991772 0.0108138624 27898.1658
73 -231.5183549758 0.275E-03 0.6222311861 0.0108136989 27984.3137
75 -231.5184099377 0.266E-03 0.6225685694 0.0108224091 28104.4647
76 -231.5183938159 0.263E-03 0.6224469539 0.0108204995 28242.3227
77 -231.5184006283 0.260E-03 0.6224376863 0.0108221118 28368.3497
78 -231.5184152833 0.257E-03 0.6225628048 0.0108238354 28567.6271
79 -231.5183910851 0.255E-03 0.6223297936 0.0108213505 28596.1693
80 -231.5183692275 0.253E-03 0.6221646315 0.0108183782 28813.7081
81 -231.5183588498 0.250E-03 0.6221015184 0.0108172798 28890.1310
82 -231.5183430420 0.245E-03 0.6219027699 0.0108162692 29084.1520
83 -231.5183495119 0.242E-03 0.6219557702 0.0108172805 29102.9870
84 -231.5183955394 0.243E-03 0.6223359330 0.0108230809 29255.4038
85 -231.5184454092 0.245E-03 0.6228492894 0.0108280778 29381.0338
86 -231.5184382408 0.243E-03 0.6227236555 0.0108279405 29577.6674
87 -231.5184868403 0.239E-03 0.6230851496 0.0108349387 29746.2792
89 -231.5184622817 0.235E-03 0.6227676309 0.0108335453 29957.0640
91 -231.5184382238 0.230E-03 0.6225699651 0.0108299948 30157.9987
92 -231.5184663701 0.229E-03 0.6228863084 0.0108321807 30311.6014
93 -231.5184684912 0.227E-03 0.6228915968 0.0108324364 30502.7642
94 -231.5185156611 0.220E-03 0.6233490969 0.0108375755 30600.2981
96 -231.5185329704 0.218E-03 0.6234298972 0.0108409547 30721.6019
97 -231.5185427951 0.216E-03 0.6235543209 0.0108415556 30850.6413
98 -231.5185642185 0.214E-03 0.6237372548 0.0108439078 30982.3738
100 -231.5185221882 0.212E-03 0.6233068185 0.0108396661 31116.4947
103 -231.5184366301 0.198E-03 0.6228782110 0.0108257937 31247.8655
104 -231.5184268673 0.197E-03 0.6228195147 0.0108243613 31560.4625
105 -231.5184254755 0.195E-03 0.6228179062 0.0108239227 31723.2796
107 -231.5184448044 0.203E-03 0.6230998222 0.0108250510 31737.7359
108 -231.5184089431 0.201E-03 0.6226681098 0.0108228053 31782.0581
109 -231.5183953169 0.200E-03 0.6225183532 0.0108215423 31889.5107
110 -231.5184182817 0.199E-03 0.6227655861 0.0108234708 31948.9668
111 -231.5184024454 0.198E-03 0.6226128301 0.0108219546 32109.9028
112 -231.5183912052 0.197E-03 0.6225047459 0.0108206424 32241.2897
113 -231.5183827476 0.195E-03 0.6223747982 0.0108206787 32372.7198
114 -231.5184248450 0.198E-03 0.6227588515 0.0108253898 32529.1974
115 -231.5184326300 0.196E-03 0.6228170863 0.0108263965 32599.5502
117 -231.5184146267 0.194E-03 0.6226966455 0.0108243201 32609.4941
118 -231.5184176158 0.192E-03 0.6227533005 0.0108241841 32775.9756
119 -231.5184155080 0.191E-03 0.6227641548 0.0108235087 32788.1162
120 -231.5183893703 0.191E-03 0.6225134061 0.0108206039 33001.3665
122 -231.5183576141 0.191E-03 0.6222119678 0.0108172129 33180.5449
123 -231.5183684061 0.189E-03 0.6222853308 0.0108187514 33353.8949
124 -231.5183878621 0.189E-03 0.6224161512 0.0108219871 33585.6188
125 -231.5183875140 0.187E-03 0.6224241054 0.0108215661 33765.1729
126 -231.5183678709 0.188E-03 0.6222046183 0.0108203724 33966.7303
127 -231.5183951768 0.189E-03 0.6224770324 0.0108229592 33974.4757
128 -231.5183851514 0.187E-03 0.6224005458 0.0108215675 34153.9509
129 -231.5183748463 0.186E-03 0.6222740532 0.0108207351 34205.4480
131 -231.5183578974 0.186E-03 0.6220670381 0.0108194637 34369.8197
132 -231.5183677920 0.185E-03 0.6221234806 0.0108209828 34456.5816
134 -231.5184543036 0.183E-03 0.6229477133 0.0108303094 34580.6429
135 -231.5184741220 0.183E-03 0.6231854354 0.0108318978 34684.7398
136 -231.5184743378 0.182E-03 0.6231511942 0.0108323051 34775.2469
137 -231.5184819714 0.180E-03 0.6232374097 0.0108330298 34991.0097
138 -231.5184575435 0.181E-03 0.6230083783 0.0108303731 35141.8959
139 -231.5184594776 0.180E-03 0.6230175567 0.0108305057 35171.4735
140 -231.5184646279 0.178E-03 0.6230355957 0.0108314358 35174.2193
141 -231.5184873898 0.178E-03 0.6232387558 0.0108340214 35315.6600
142 -231.5184891239 0.178E-03 0.6232111080 0.0108347965 35402.7188
143 -231.5184983623 0.177E-03 0.6233069151 0.0108357758 35573.6762
144 -231.5184790824 0.177E-03 0.6231184580 0.0108337759 35654.7996
145 -231.5184826799 0.175E-03 0.6231855809 0.0108338752 35713.7589
146 -231.5184929096 0.174E-03 0.6232621685 0.0108351940 35830.5401
147 -231.5184851759 0.173E-03 0.6232110851 0.0108340326 35981.8069
148 -231.5184908267 0.172E-03 0.6232600154 0.0108347642 36093.5259
149 -231.5184954204 0.171E-03 0.6233413609 0.0108347022 36221.2486
151 -231.5184370305 0.169E-03 0.6228470091 0.0108275007 36410.2378
152 -231.5184398243 0.168E-03 0.6228690452 0.0108279759 36539.2852
153 -231.5184331488 0.167E-03 0.6227904341 0.0108274104 36700.5587
154 -231.5184291564 0.166E-03 0.6227342631 0.0108272821 36869.0280
155 -231.5184276270 0.165E-03 0.6227415259 0.0108268896 36999.8127
156 -231.5184257920 0.164E-03 0.6227443681 0.0108263669 37084.5561
157 -231.5184196757 0.163E-03 0.6226681687 0.0108259275 37198.5490
158 -231.5184104578 0.162E-03 0.6225750030 0.0108248759 37344.1130
159 -231.5184074200 0.161E-03 0.6225330314 0.0108247114 37434.2842
160 -231.5184153390 0.160E-03 0.6225823438 0.0108258353 37544.6073
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91810.215447 s ] [ CPU TIME: 6211779.300126 s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91810.308797 s ] [ CPU TIME: 6211779.393191 s ] <<<<< ..
* Number of selectors 41928531
* 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 0.8992724968165425
Summary at N_det = 41942967
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43743865
# PT2 -0.08097611 0.00015933
# rPT2 -0.08010884 0.00015762
#
# E+PT2 -231.51841476 0.00015933
# E+rPT2 -231.51754749 0.00015762
# ============ =============================
N_det = 41942967
N_states = 1
* State 1
< S^2 > = 6.564858179610653E-003
E = -231.437438652256
Variance = 0.622542156628514
PT norm = 0.104049000201236
PT2 = -8.097610907630559E-002
rPT2 = -8.010883524930425E-002
E+PT2 = -231.518414761333 +/- 1.593284180235083E-004
E+rPT2 = -231.517547487506 +/- 1.576219719071716E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 30.229542 GB ] [ VIRT MEM : 33.702663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91832.802044 s ] [ CPU TIME: 6212964.307097 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 = 203.879818560847
Ven = -945.246929179831
Vee = 278.708279820737
Vecp = 0.000000000000000E+000
T = 231.221392145991
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.225338 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92315.772369 s ] [ CPU TIME: 6247473.295251 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.225376 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92315.798540 s ] [ CPU TIME: 6247475.141347 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.225388 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92315.820964 s ] [ CPU TIME: 6247476.727456 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 30.225391 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92316.089187 s ] [ CPU TIME: 6247491.537811 s ] <<<<< ..
* Number of unique beta determinants 5326600
* Number of unique alpha determinants 5444874

17
benzene/cc-pvdz/run_restart.sh Normal file
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@ -0,0 +1,17 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out

1206
furan/cc-pvdz/furan.restart.nofci.out
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File diff suppressed because it is too large Load Diff

4
furan/cc-pvdz/run_restart.sh
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@ -8,10 +8,10 @@ source ~/tmpdir/qp2/quantum_package.rc
set -e set -e
cp -r ${INPUT} ${INPUT}.restart cp -r ${INPUT}.localized ${INPUT}.restart
qp set_file ${INPUT}.restart qp set_file ${INPUT}.restart
qp set determinants n_states 1 qp set determinants n_states 1
qp set determinants read_wf False qp set determinants read_wf True
qp set determinants s2_eig False qp set determinants s2_eig False
qp set determinants n_det_max 1e8 qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out qp run fci > ${INPUT}.restart.nofci.out