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

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Mickaël Véril 2020-11-16 09:46:27 +01:00
commit 6395c0b8de
14 changed files with 43631 additions and 2 deletions
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2
CC_cc-pvdz.txt
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@ -235,7 +235,7 @@ CC3 -263.576087839704883 -0.906214393900430
CC4 -263.577327205407130 -0.907453759605642
CCSD -263.534747974086542 -0.864874528282081
CCSDT -263.573862010899859 -0.903988565095408
CCSDTQ
CCSDTQ -263.576990082064299 -0.907116636262810
CCSD(T) -263.5739685 -0.9040950542
========

2
Manuscript/Ec.tex
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@ -146,7 +146,7 @@ We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for
\hline
CCSD & $-231.5440$ & $-821.8$ & $-263.5640$ & $-861.0$ & $-263.5347$ & $-864.9$ & $-247.5559$ & $-840.7$ & $-263.5716$ & $-858.0$ & $-295.5248$ & $-909.1$ & $-279.5911$ & $-873.8$ \\
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 & & & $-263.6053$ & $-902.3$ & & & & & & & $-295.5712$ & $-955.4$ & & \\
CCSDTQ & & & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & & & $-295.5712$ & $-955.4$ & & \\
\hline
CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\
\hline

14
benzene/cc-pvdz/benzene.ang Normal file
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@ -0,0 +1,14 @@
12
C 0.00000000 1.39250319 0.00000000
C -1.20594314 0.69625160 0.00000000
C -1.20594314 -0.69625160 0.00000000
C 0.00000000 -1.39250319 0.00000000
C 1.20594314 -0.69625160 0.00000000
C 1.20594314 0.69625160 0.00000000
H -2.14171677 1.23652075 0.00000000
H -2.14171677 -1.23652075 0.00000000
H -0.00000000 -2.47304151 0.00000000
H 2.14171677 -1.23652075 0.00000000
H 2.14171677 1.23652075 0.00000000
H 0.00000000 2.47304151 0.00000000

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benzene/cc-pvdz/benzene.localized.nofci.out Normal file
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13682
benzene/cc-pvdz/benzene.mo Normal file
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261
benzene/cc-pvdz/benzene.nofci.out
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@ -4810,3 +4810,264 @@ Iter Energy S^2 Residual
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5474044382 0.184E-02 0.6673772556 0.0222079175 6479.3294
4 -231.5487663308 0.193E-02 0.6741734400 0.0224801811 7925.4041
5 -231.5489190142 0.147E-02 0.6768815736 0.0224538949 9272.2369
6 -231.5495481267 0.136E-02 0.6812486458 0.0225346145 10684.8587
7 -231.5494044159 0.116E-02 0.6806410751 0.0225021278 12149.7088
8 -231.5492887027 0.101E-02 0.6801506196 0.0224791756 13551.4479
9 -231.5493859943 0.890E-03 0.6814717298 0.0224589979 14836.2007
10 -231.5499138414 0.961E-03 0.6846744570 0.0225355726 15298.8943
11 -231.5495474000 0.958E-03 0.6821387223 0.0224850886 16031.1171
12 -231.5495759264 0.873E-03 0.6819171829 0.0225008773 17044.8680
13 -231.5493409738 0.837E-03 0.6804892387 0.0224672282 17789.6221
14 -231.5495356829 0.798E-03 0.6817322041 0.0224982378 18949.3978
15 -231.5501559392 0.940E-03 0.6852471850 0.0226021927 19975.1135
16 -231.5501813597 0.879E-03 0.6858546969 0.0225883648 20185.8974
17 -231.5502951631 0.833E-03 0.6867536676 0.0226042688 20490.6024
18 -231.5505269483 0.819E-03 0.6885172737 0.0226292283 21530.9345
19 -231.5507146950 0.817E-03 0.6897762265 0.0226606791 22758.6598
20 -231.5504979894 0.805E-03 0.6881198270 0.0226347439 24061.7049
21 -231.5508389346 0.839E-03 0.6902998846 0.0226893017 24283.5043
22 -231.5507096875 0.810E-03 0.6894397812 0.0226705246 25053.3520
23 -231.5506465531 0.776E-03 0.6889945456 0.0226669863 25555.5698
24 -231.5505612905 0.764E-03 0.6879500762 0.0226701211 26282.0293
25 -231.5506157288 0.735E-03 0.6886017445 0.0226711497 26659.3330
26 -231.5502875444 0.780E-03 0.6864408269 0.0226256601 26936.8788
27 -231.5505276149 0.788E-03 0.6875848898 0.0226766065 28099.3242
28 -231.5506435087 0.768E-03 0.6882398933 0.0226972031 29238.4767
29 -231.5509428858 0.800E-03 0.6898240119 0.0227552046 30325.9038
30 -231.5509631092 0.773E-03 0.6901400898 0.0227520634 31441.0378
31 -231.5508684292 0.758E-03 0.6897388486 0.0227277518 31721.5650
32 -231.5507815246 0.739E-03 0.6891196813 0.0227147933 32704.9507
33 -231.5507251577 0.718E-03 0.6888160288 0.0227020861 33015.8552
34 -231.5508631632 0.685E-03 0.6898361495 0.0227241451 34188.3722
35 -231.5507779536 0.671E-03 0.6892067965 0.0227139608 34662.7149
36 -231.5508800903 0.660E-03 0.6897351455 0.0227338243 35114.6530
37 -231.5508891125 0.641E-03 0.6896713661 0.0227373657 35441.8688
38 -231.5509380455 0.626E-03 0.6898506776 0.0227478903 35630.6507
39 -231.5508876551 0.591E-03 0.6895943700 0.0227373330 36024.0470
40 -231.5510097260 0.589E-03 0.6902180565 0.0227607473 36459.7992
41 -231.5508511814 0.596E-03 0.6892868821 0.0227333385 37494.0614
42 -231.5509345670 0.588E-03 0.6897195404 0.0227485080 38409.5135
43 -231.5509432762 0.572E-03 0.6895923681 0.0227570186 39448.9059
44 -231.5509453954 0.559E-03 0.6896230153 0.0227574225 39566.6119
45 -231.5509092569 0.548E-03 0.6893556950 0.0227537110 40034.0409
46 -231.5509015729 0.536E-03 0.6892012094 0.0227569874 40148.9045
47 -231.5509315904 0.520E-03 0.6892762288 0.0227659861 41109.7796
48 -231.5509195327 0.509E-03 0.6891959016 0.0227639269 41416.5169
49 -231.5508604706 0.502E-03 0.6889583961 0.0227500154 41829.8844
50 -231.5508173576 0.498E-03 0.6886025830 0.0227454236 42552.7220
51 -231.5507350369 0.495E-03 0.6879076335 0.0227368004 42988.6538
52 -231.5507991580 0.489E-03 0.6883155339 0.0227481275 43313.1462
53 -231.5508509378 0.485E-03 0.6885921257 0.0227562597 43511.1088
54 -231.5508898580 0.478E-03 0.6887240626 0.0227669983 44165.5554
55 -231.5510035996 0.483E-03 0.6897315962 0.0227785216 44385.5092
56 -231.5510812819 0.480E-03 0.6902210480 0.0227905372 44500.9031
57 -231.5510867524 0.472E-03 0.6901031160 0.0227966492 44637.0614
58 -231.5510952992 0.464E-03 0.6899244087 0.0228052143 45340.7948
59 -231.5511177340 0.456E-03 0.6900929069 0.0228077117 45658.8422
60 -231.5512553147 0.450E-03 0.6907837023 0.0228347875 45774.4878
61 -231.5511964772 0.446E-03 0.6904697425 0.0228226482 46012.9466
62 -231.5511865813 0.439E-03 0.6905669236 0.0228165553 46268.3680
63 -231.5511827582 0.432E-03 0.6905058013 0.0228169540 46966.2560
64 -231.5511889162 0.425E-03 0.6905250450 0.0228182298 47074.4589
65 -231.5511796675 0.419E-03 0.6904603025 0.0228192615 47084.9482
67 -231.5512260451 0.409E-03 0.6908065044 0.0228251970 47342.1598
68 -231.5512409109 0.403E-03 0.6910016513 0.0228241924 47707.5063
69 -231.5512126223 0.398E-03 0.6908837194 0.0228173933 48044.7920
70 -231.5512604600 0.395E-03 0.6910239496 0.0228301885 48309.5359
71 -231.5512494981 0.387E-03 0.6911076628 0.0228220425 48753.7213
72 -231.5512485776 0.382E-03 0.6909175291 0.0228274951 49070.0090
74 -231.5512679430 0.375E-03 0.6908689349 0.0228358088 49854.8551
75 -231.5512484798 0.370E-03 0.6906172382 0.0228364664 49953.3949
76 -231.5512014255 0.368E-03 0.6903861393 0.0228265903 50180.0264
77 -231.5511882695 0.364E-03 0.6902862817 0.0228247287 50785.6055
78 -231.5512125296 0.369E-03 0.6904941501 0.0228253912 51174.7652
79 -231.5512092753 0.364E-03 0.6905198983 0.0228238479 51406.0764
80 -231.5512498998 0.362E-03 0.6908668569 0.0228285263 51859.4308
81 -231.5512032123 0.360E-03 0.6904777476 0.0228239651 52204.7357
82 -231.5512388407 0.358E-03 0.6906827235 0.0228310969 52422.6771
83 -231.5512387453 0.353E-03 0.6906992644 0.0228304352 52623.6712
84 -231.5512408712 0.349E-03 0.6906775515 0.0228314575 52876.6259
85 -231.5512833420 0.348E-03 0.6908441787 0.0228407467 53069.2298
86 -231.5513618639 0.343E-03 0.6912361587 0.0228565359 53558.9499
87 -231.5513775801 0.339E-03 0.6913333565 0.0228583582 53944.7199
88 -231.5513272787 0.339E-03 0.6909313852 0.0228527946 54254.5312
90 -231.5513327598 0.333E-03 0.6909045696 0.0228558120 54576.8582
91 -231.5512938520 0.332E-03 0.6906949717 0.0228493926 55045.3273
92 -231.5512364661 0.333E-03 0.6903674537 0.0228387111 55283.1041
93 -231.5512608179 0.331E-03 0.6905725033 0.0228407869 55468.6650
94 -231.5512088145 0.331E-03 0.6903137167 0.0228299161 55712.2814
95 -231.5512100760 0.326E-03 0.6902134242 0.0228341959 55841.2238
96 -231.5512205619 0.323E-03 0.6902556468 0.0228366817 55987.2744
97 -231.5512034399 0.320E-03 0.6902430312 0.0228309003 56379.9222
98 -231.5511938928 0.317E-03 0.6902152664 0.0228280401 56566.4823
99 -231.5511636837 0.315E-03 0.6899478342 0.0228255033 56620.0591
100 -231.5511647755 0.312E-03 0.6899829871 0.0228246013 56771.4417
101 -231.5511092140 0.314E-03 0.6897257674 0.0228132754 56927.4190
102 -231.5511416678 0.313E-03 0.6899560394 0.0228176096 56955.0040
103 -231.5511781409 0.297E-03 0.6899758777 0.0228317026 57520.3924
104 -231.5511442396 0.296E-03 0.6897152987 0.0228278346 58080.9190
105 -231.5511442360 0.293E-03 0.6896855572 0.0228284892 58389.5120
106 -231.5511768743 0.292E-03 0.6899165976 0.0228330237 58588.7380
107 -231.5511712654 0.290E-03 0.6899097202 0.0228312146 58600.6510
108 -231.5511048981 0.295E-03 0.6894825888 0.0228206830 58733.7621
109 -231.5510854704 0.293E-03 0.6893724554 0.0228180786 58822.5582
110 -231.5510568518 0.291E-03 0.6891606554 0.0228145862 59060.5189
111 -231.5510257927 0.290E-03 0.6890002278 0.0228085587 59274.5330
112 -231.5510278034 0.288E-03 0.6891274140 0.0228042024 59571.3070
113 -231.5509825392 0.289E-03 0.6888638725 0.0227959802 59762.5198
114 -231.5509940519 0.287E-03 0.6889241923 0.0227981762 60084.3949
115 -231.5510378158 0.288E-03 0.6891179854 0.0228078776 60282.5630
116 -231.5510501759 0.286E-03 0.6892911813 0.0228075460 60481.8966
117 -231.5510303859 0.284E-03 0.6891353906 0.0228049287 60588.6873
118 -231.5510356473 0.282E-03 0.6891757584 0.0228057271 60591.0054
119 -231.5510361806 0.279E-03 0.6891433088 0.0228065923 60890.4179
120 -231.5510582461 0.278E-03 0.6893570163 0.0228078492 61139.7869
121 -231.5510809387 0.276E-03 0.6894759423 0.0228125838 61354.4400
122 -231.5511362197 0.280E-03 0.6898367177 0.0228214490 61466.4091
123 -231.5511106853 0.279E-03 0.6896861965 0.0228167848 62015.0461
124 -231.5510992344 0.282E-03 0.6894888781 0.0228191553 62525.2060
125 -231.5511109567 0.280E-03 0.6896268047 0.0228188963 62861.3197
126 -231.5511185118 0.277E-03 0.6896378524 0.0228213283 63199.8240
127 -231.5510919175 0.276E-03 0.6894579676 0.0228168524 63541.2444
128 -231.5510682726 0.275E-03 0.6893330238 0.0228121691 63712.6828
129 -231.5510922674 0.274E-03 0.6895045511 0.0228153897 64006.7669
131 -231.5511065961 0.270E-03 0.6896413796 0.0228163084 64105.5569
132 -231.5511094627 0.268E-03 0.6897062687 0.0228154611 64311.2701
133 -231.5510912781 0.267E-03 0.6896254171 0.0228119312 64372.5620
134 -231.5510658586 0.264E-03 0.6895336793 0.0228053617 64550.2671
135 -231.5511008467 0.265E-03 0.6897535149 0.0228109855 64750.1253
136 -231.5510792293 0.264E-03 0.6895996678 0.0228087155 64968.6739
137 -231.5510968660 0.262E-03 0.6897451924 0.0228104878 65276.9909
138 -231.5510691027 0.262E-03 0.6895854065 0.0228053666 65596.6832
139 -231.5510624660 0.260E-03 0.6895829495 0.0228027264 65854.5740
140 -231.5511006979 0.261E-03 0.6897878186 0.0228101460 65979.1488
141 -231.5511120052 0.259E-03 0.6899003518 0.0228106981 66018.6215
142 -231.5511352148 0.261E-03 0.6900114630 0.0228152360 66226.8179
143 -231.5511067507 0.260E-03 0.6898552891 0.0228104621 66598.1418
144 -231.5510911157 0.259E-03 0.6897396727 0.0228091835 66807.7569
145 -231.5510633452 0.259E-03 0.6895961945 0.0228035296 67093.9221
146 -231.5510686153 0.257E-03 0.6896307808 0.0228045464 67125.4224
147 -231.5510543598 0.256E-03 0.6895552952 0.0228018435 67311.7499
148 -231.5510329676 0.254E-03 0.6893137465 0.0228016938 67536.6235
149 -231.5509986546 0.255E-03 0.6891330692 0.0227949016 67712.1800
150 -231.5510015094 0.253E-03 0.6891757260 0.0227951174 67999.3089
151 -231.5510092155 0.252E-03 0.6892873412 0.0227944863 68023.5373
152 -231.5509873629 0.251E-03 0.6891601130 0.0227908340 68380.5439
153 -231.5510226914 0.252E-03 0.6893727623 0.0227965914 68634.0759
154 -231.5509870391 0.253E-03 0.6891646906 0.0227905638 68899.6589
155 -231.5510058015 0.252E-03 0.6892722540 0.0227938135 69179.1899
156 -231.5510193633 0.253E-03 0.6893418969 0.0227965399 69325.4219
157 -231.5510578002 0.255E-03 0.6896294937 0.0228012761 69479.3859
158 -231.5510627842 0.253E-03 0.6896558471 0.0228025001 69599.3363
159 -231.5510439445 0.252E-03 0.6895821975 0.0227981892 69755.5469
160 -231.5510514715 0.251E-03 0.6895907052 0.0228006131 69922.2135
161 -231.5510670273 0.250E-03 0.6896829675 0.0228031139 69975.5430
162 -231.5511016886 0.251E-03 0.6899111509 0.0228087897 70095.0872
163 -231.5511272979 0.250E-03 0.6900615041 0.0228133723 70334.7830
165 -231.5511783352 0.248E-03 0.6903404622 0.0228233384 70546.2483
166 -231.5511686455 0.247E-03 0.6902810560 0.0228219199 70566.8811
167 -231.5511707423 0.245E-03 0.6902803875 0.0228231307 70637.1679
168 -231.5511606937 0.244E-03 0.6902114557 0.0228218984 70893.4204
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 56.409523 GB ] [ VIRT MEM : 61.974487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 647311.180715 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83629579
.. >>>>> [ RES MEM : 56.409523 GB ] [ VIRT MEM : 61.974487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 647311.353372 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83629579
* 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 0.8550795541677781
Summary at N_det = 83729073
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.42869737
# PT2 -0.12246333 0.00024393
# rPT2 -0.11973084 0.00023849
#
# E+PT2 -231.55116069 0.00024393
# E+rPT2 -231.54842821 0.00023849
# ============ =============================
N_det = 83729073
N_states = 1
* State 1
< S^2 > = 1.083581330069318E-002
E = -231.428697367645
Variance = 0.690211455680733
PT norm = 0.151069184113443
PT2 = -0.122463326040133
rPT2 = -0.119730840953889
E+PT2 = -231.551160693685 +/- 2.439315342059389E-004
E+rPT2 = -231.548428208599 +/- 2.384887677807990E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.276454758519
Vee = 278.767946871600
Vecp = 0.000000000000000E+000
T = 231.199991544734
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1244 -231.59327226
-0.1270 -231.58546764
-0.1287 -231.58041259
-0.1294 -231.58197822
-0.1305 -231.58244363
-0.1312 -231.58497012
-0.1334 -231.58751525
=========== ===================
* Number of unique beta determinants 8078007
* Number of unique alpha determinants 8067460
.. >>>>> [ RES MEM : 86.790783 GB ] [ VIRT MEM : 105.191750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 789263.105790 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167448935
* Number of threads for diagonalization 72
* Memory(Gb) 78.75773683190346
Using swap space to reduce RAM
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

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benzene/cc-pvdz/localize.sh Executable file
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#!/bin/bash
# localize.sh xyz basis ezfio charge multiplicity
XYZ=$1
BASIS=$2
EZFIO=${3%/}
CHARGE=${4:-0}
MULT=${5:-1}
./localize \
-b $BASIS \
-x $XYZ \
-i $EZFIO \
-c $CHARGE \
-m $MULT \
-o ${EZFIO}.mo \
-s "sp"
cp -r ${EZFIO} ${EZFIO}.localized
source ~/tmpdir/qp2/quantum_package.rc
qp set_file ${EZFIO}.localized
cat ${EZFIO}.mo | qp set mo_basis mo_coef

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benzene/cc-pvdz/run_loc.sh Executable 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
./localize.sh ${INPUT}.ang ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}
qp set_file ${INPUT}.localized
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.localized.nofci.out

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benzene/cc-pvdz/slurm-490111.out
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benzene/cc-pvtz/benzene.nofci.out
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@ -4021,3 +4021,279 @@ Iter Energy S^2 Residual
18 -231.7664777123 0.722E-03 1.0806072847 0.0242000230 35881.9200
19 -231.7662544247 0.719E-03 1.0795430689 0.0241586264 37606.5745
20 -231.7664528544 0.710E-03 1.0806529134 0.0241935523 39651.0898
21 -231.7665201112 0.679E-03 1.0813534620 0.0241994438 39883.3038
22 -231.7662944744 0.699E-03 1.0798106885 0.0241648705 40847.1557
23 -231.7665402648 0.712E-03 1.0816108733 0.0241967753 41626.2884
24 -231.7666875599 0.698E-03 1.0821330208 0.0242286877 43042.2173
25 -231.7668670365 0.693E-03 1.0834257453 0.0242540951 44101.2355
26 -231.7665552984 0.736E-03 1.0815901531 0.0242048467 44486.6164
27 -231.7667277477 0.729E-03 1.0821695033 0.0242414123 45977.4709
28 -231.7665994277 0.714E-03 1.0805704084 0.0242378093 47509.3986
29 -231.7666318976 0.692E-03 1.0805569865 0.0242490509 49296.3094
30 -231.7667794787 0.685E-03 1.0813071747 0.0242772124 50510.7150
31 -231.7665598158 0.698E-03 1.0796883008 0.0242475658 51906.6655
32 -231.7665684434 0.676E-03 1.0794710122 0.0242576508 53200.8455
33 -231.7663503058 0.686E-03 1.0773439106 0.0242409006 54120.7772
34 -231.7662933311 0.668E-03 1.0773687956 0.0242221226 55739.9574
35 -231.7664862207 0.677E-03 1.0783066878 0.0242585884 56728.1242
36 -231.7665462050 0.660E-03 1.0784024592 0.0242723850 57530.9741
37 -231.7664185037 0.646E-03 1.0773981333 0.0242581213 58313.7763
38 -231.7666331556 0.665E-03 1.0787603186 0.0242924457 58728.2353
39 -231.7666492794 0.648E-03 1.0790769483 0.0242936179 59790.8720
40 -231.7666162664 0.632E-03 1.0785973316 0.0242925737 60574.0192
41 -231.7666063934 0.617E-03 1.0784827515 0.0242917546 61893.8390
42 -231.7666842572 0.607E-03 1.0791819517 0.0242992860 63115.3742
43 -231.7665319583 0.610E-03 1.0786817444 0.0242625396 65107.6944
44 -231.7665655089 0.597E-03 1.0787526795 0.0242718157 65256.0074
45 -231.7667039734 0.600E-03 1.0797533746 0.0242931888 66459.0389
46 -231.7666442341 0.590E-03 1.0795836703 0.0242794986 66670.1772
47 -231.7665179850 0.591E-03 1.0789099481 0.0242557313 68034.6501
48 -231.7664122341 0.588E-03 1.0781791012 0.0242410063 68747.7237
49 -231.7664332387 0.570E-03 1.0785646065 0.0242365203 69654.7555
50 -231.7663212899 0.570E-03 1.0776963854 0.0242226480 71376.0677
51 -231.7663889581 0.563E-03 1.0781333892 0.0242353996 71494.2004
52 -231.7663501302 0.553E-03 1.0777511336 0.0242308429 72972.2870
54 -231.7664273603 0.525E-03 1.0779664041 0.0242499302 74279.1271
55 -231.7663196508 0.526E-03 1.0772228484 0.0242341092 74769.5659
56 -231.7663240303 0.517E-03 1.0774097508 0.0242334268 75255.8545
57 -231.7664326174 0.519E-03 1.0780267750 0.0242530823 75634.5944
58 -231.7664326080 0.510E-03 1.0780612463 0.0242519368 76494.5770
59 -231.7664699669 0.503E-03 1.0783243300 0.0242567731 78454.0248
62 -231.7666378601 0.502E-03 1.0793466230 0.0242820646 78518.8626
63 -231.7667327514 0.503E-03 1.0799392708 0.0242974984 79802.2513
64 -231.7666564093 0.501E-03 1.0797016125 0.0242789299 80466.0893
67 -231.7666807567 0.480E-03 1.0796645912 0.0242856604 81260.5895
68 -231.7667171067 0.465E-03 1.0798252874 0.0242928569 81637.6455
69 -231.7667689811 0.461E-03 1.0800616685 0.0243016255 82704.4653
70 -231.7668631317 0.464E-03 1.0806581345 0.0243168366 83660.8526
71 -231.7667795147 0.465E-03 1.0803571482 0.0243000026 83968.4064
72 -231.7667270943 0.462E-03 1.0798325730 0.0242945774 85364.6163
74 -231.7667254125 0.456E-03 1.0796779132 0.0242983963 86130.4467
75 -231.7667681372 0.453E-03 1.0800609098 0.0243027375 86322.7922
76 -231.7667910290 0.448E-03 1.0802632965 0.0243058822 86871.2840
77 -231.7668472242 0.445E-03 1.0805510530 0.0243163090 88009.0313
78 -231.7668319134 0.440E-03 1.0804764527 0.0243123652 88936.7128
79 -231.7668050330 0.435E-03 1.0803851411 0.0243073987 90417.4440
81 -231.7668379263 0.426E-03 1.0804423741 0.0243132960 90546.3769
82 -231.7668067380 0.422E-03 1.0800859983 0.0243111302 91332.2551
83 -231.7668083450 0.414E-03 1.0801197656 0.0243105902 92996.4192
85 -231.7668147749 0.405E-03 1.0802866459 0.0243109718 93189.9622
86 -231.7668315669 0.401E-03 1.0802773556 0.0243144699 93734.9334
87 -231.7668966989 0.402E-03 1.0808406195 0.0243219975 94886.0259
88 -231.7668543452 0.399E-03 1.0806774318 0.0243134657 95551.0245
90 -231.7668450555 0.391E-03 1.0806466308 0.0243108728 96816.1294
92 -231.7668218421 0.379E-03 1.0807726999 0.0243000617 97499.3761
93 -231.7668101382 0.375E-03 1.0807569546 0.0242970148 98065.4308
94 -231.7668475653 0.373E-03 1.0809450346 0.0243042967 98197.8109
95 -231.7668019829 0.372E-03 1.0805500377 0.0242989246 98565.8283
96 -231.7668371604 0.370E-03 1.0808813149 0.0243011732 99470.8459
97 -231.7668163943 0.366E-03 1.0806162478 0.0243008733 **********
98 -231.7668930770 0.364E-03 1.0811838871 0.0243115988 **********
99 -231.7668910952 0.360E-03 1.0811569371 0.0243120562 **********
100 -231.7670062009 0.375E-03 1.0817157349 0.0243348863 **********
101 -231.7670454235 0.373E-03 1.0820521289 0.0243398464 **********
103 -231.7671341297 0.371E-03 1.0825701646 0.0243553467 **********
104 -231.7671775164 0.370E-03 1.0827905389 0.0243632224 **********
105 -231.7672072318 0.368E-03 1.0830055626 0.0243684521 **********
106 -231.7672681637 0.369E-03 1.0833191799 0.0243799255 **********
108 -231.7672352619 0.368E-03 1.0829708635 0.0243769179 **********
110 -231.7671763344 0.364E-03 1.0825583279 0.0243674809 **********
111 -231.7671853030 0.360E-03 1.0825960645 0.0243694316 **********
112 -231.7671780772 0.357E-03 1.0826419051 0.0243677385 **********
114 -231.7671826817 0.351E-03 1.0826064934 0.0243698785 **********
115 -231.7671249407 0.353E-03 1.0820666445 0.0243643209 **********
116 -231.7670656977 0.355E-03 1.0817171270 0.0243546722 **********
117 -231.7670576709 0.352E-03 1.0817666847 0.0243519782 **********
119 -231.7670165778 0.348E-03 1.0814721077 0.0243459297 **********
120 -231.7669913575 0.346E-03 1.0814644518 0.0243388138 **********
121 -231.7670355698 0.346E-03 1.0818955321 0.0243433248 **********
123 -231.7670315291 0.342E-03 1.0819642949 0.0243397252 **********
124 -231.7670868883 0.339E-03 1.0824511577 0.0243453562 **********
125 -231.7671345106 0.339E-03 1.0828441125 0.0243517744 **********
126 -231.7671492329 0.337E-03 1.0830304809 0.0243531239 **********
127 -231.7671383290 0.335E-03 1.0829992668 0.0243505852 **********
128 -231.7671450619 0.332E-03 1.0830169903 0.0243517758 **********
129 -231.7671879156 0.332E-03 1.0832351461 0.0243595796 **********
130 -231.7672452698 0.335E-03 1.0835812360 0.0243694409 **********
131 -231.7672561606 0.332E-03 1.0836528367 0.0243704554 **********
132 -231.7672130779 0.333E-03 1.0832747964 0.0243650095 **********
133 -231.7671630020 0.334E-03 1.0828782251 0.0243581659 **********
136 -231.7670480668 0.331E-03 1.0822113607 0.0243378201 **********
137 -231.7670698935 0.329E-03 1.0823386253 0.0243410894 **********
138 -231.7671053339 0.329E-03 1.0825303967 0.0243470433 **********
139 -231.7671328002 0.327E-03 1.0827034640 0.0243518305 **********
140 -231.7671426550 0.325E-03 1.0828468352 0.0243516269 **********
143 -231.7671215489 0.331E-03 1.0827142170 0.0243479394 **********
144 -231.7671520190 0.331E-03 1.0827829287 0.0243559049 **********
145 -231.7671855824 0.327E-03 1.0829283073 0.0243624846 **********
146 -231.7671907169 0.325E-03 1.0829903649 0.0243633699 **********
147 -231.7671578280 0.325E-03 1.0828332062 0.0243571348 **********
148 -231.7671737631 0.323E-03 1.0829633167 0.0243586130 **********
149 -231.7671697837 0.321E-03 1.0827958805 0.0243610583 **********
150 -231.7671472033 0.319E-03 1.0827085409 0.0243562401 **********
152 -231.7671026365 0.317E-03 1.0825351051 0.0243471827 **********
153 -231.7671391741 0.317E-03 1.0827652790 0.0243538535 **********
154 -231.7671337653 0.315E-03 1.0828056977 0.0243519722 **********
155 -231.7671490235 0.313E-03 1.0828899243 0.0243544620 **********
156 -231.7670908630 0.317E-03 1.0824406970 0.0243459004 **********
157 -231.7671033072 0.312E-03 1.0827597955 0.0243403118 **********
158 -231.7671173849 0.310E-03 1.0828428251 0.0243425981 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.992493 GB ] [ VIRT MEM : 46.721535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343516.390497 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484773
.. >>>>> [ RES MEM : 41.992493 GB ] [ VIRT MEM : 46.721535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343516.413239 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484773
* 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 0.8453791630473180
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.61131246
# PT2 -0.15580492 0.00031043
# rPT2 -0.15210235 0.00030306
#
# E+PT2 -231.76711738 0.00031043
# E+rPT2 -231.76341482 0.00030306
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 9.562767454548848E-003
E = -231.611312464063
Variance = 1.08284282508768
PT norm = 0.156021146442606
PT2 = -0.155804920836770
rPT2 = -0.152102354349117
E+PT2 = -231.767117384900 +/- 3.104342591430771E-004
E+rPT2 = -231.763414818412 +/- 3.030570628494725E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.806539273645
Vee = 278.878259351893
Vecp = 0.000000000000000E+000
T = 231.437148483149
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1575 -231.82055582
-0.1637 -231.81758156
-0.1721 -231.80999535
-0.1835 -231.80377553
-0.2007 -231.79997375
-0.2306 -231.79085827
-0.2718 -231.78620605
=========== ===================
* Number of unique beta determinants 1982916
* Number of unique alpha determinants 1867083
.. >>>>> [ RES MEM : 48.363960 GB ] [ VIRT MEM : 58.299568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 357072.937165 s ] [ CPU TIME: ************** 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) 36.86162491515279
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.6113124649 0.009563 0.875E-03
2 -231.6157421651 0.010408 0.563E-04
3 -231.6158472128 0.010479 0.112E-04
4 -231.6158655174 0.010562 0.749E-06
5 -231.6158683313 0.010580 0.153E-06
6 -231.6158687632 0.010582 0.274E-07
7 -231.6158688646 0.010582 0.727E-08
8 -231.6158688886 0.010580 0.120E-08
9 -231.6158688928 0.010581 0.190E-09
10 -231.6158688935 0.010581 0.364E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 68.450394 GB ] [ VIRT MEM : 82.134228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491715.735780 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 47.981796 GB ] [ VIRT MEM : 57.913017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 491718.043865 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.6158688935197
* S^2 of state 1 0.1058077627326900E-01
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 46.593761 GB ] [ VIRT MEM : 52.804352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492120.818588 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20967031
.. >>>>> [ RES MEM : 46.593761 GB ] [ VIRT MEM : 52.804352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492120.864180 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20967031
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.6158688935197
.. >>>>> [ RES MEM : 53.938232 GB ] [ VIRT MEM : 60.148117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492142.782496 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20967031
.. >>>>> [ RES MEM : 53.938232 GB ] [ VIRT MEM : 60.148117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492142.826044 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20967031
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 22612131
* Number of fragmented tasks 29679
* Number of threads for PT2 16
* Memory (Gb) 114.0207888013497
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================

14359
benzene/cc-pvtz/slurm-490112.out
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6
furan/cc-pvdz/furan.localized.nofci.out
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@ -4709,3 +4709,9 @@ Davidson Diagonalization
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.3049950519 0.005515 0.881E-03
2 -229.3121498714 0.006585 0.139E-03
3 -229.3124482663 0.006888 0.199E-04
4 -229.3124872925 0.006986 0.182E-05
5 -229.3124932974 0.007000 0.225E-06
6 -229.3124945055 0.007002 0.575E-07
7 -229.3124948131 0.007002 0.143E-07

1088
furan/cc-pvdz/furan.restart.nofci.out Normal file
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File diff suppressed because it is too large Load Diff

17
furan/cc-pvdz/run_restart.sh Normal file
View File

@ -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} ${INPUT}.restart
qp set_file ${INPUT}.restart
qp set determinants n_states 1
qp set determinants read_wf False
qp set determinants s2_eig False
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.restart.nofci.out