loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

localization scripts

Browse Source
This commit is contained in:
2487 2020-11-04 16:04:33 +01:00
parent 7d57488314
commit 9d00dc4e17
9 changed files with 11896 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

184
benzene/cc-pvdz/benzene.fci.out
View File

@ -4033,3 +4033,187 @@ Iter Energy S^2 Residual
5 -231.5412262351 0.177E-02 0.7680893219 0.0245642059 1817.3005 5 -231.5412262351 0.177E-02 0.7680893219 0.0245642059 1817.3005
6 -231.5411629961 0.142E-02 0.7664516745 0.0245879022 2027.9524 6 -231.5411629961 0.142E-02 0.7664516745 0.0245879022 2027.9524
7 -231.5414236927 0.124E-02 0.7671212317 0.0246689634 2289.0728 7 -231.5414236927 0.124E-02 0.7671212317 0.0246689634 2289.0728
8 -231.5412734684 0.108E-02 0.7651802320 0.0246692955 2578.7124
9 -231.5409663608 0.100E-02 0.7642971510 0.0246023845 2775.8305
10 -231.5406319312 0.955E-03 0.7614076553 0.0245671464 2926.9586
11 -231.5409783999 0.932E-03 0.7633625234 0.0246177587 3056.3045
12 -231.5411581353 0.868E-03 0.7638330608 0.0246597096 3405.2114
13 -231.5409387859 0.828E-03 0.7630929954 0.0245995514 3534.9420
14 -231.5408049394 0.777E-03 0.7620712463 0.0245820393 3826.2147
15 -231.5408255203 0.723E-03 0.7623397214 0.0245991876 4047.3994
16 -231.5407441773 0.660E-03 0.7619615578 0.0245964374 4060.4815
17 -231.5404142904 0.704E-03 0.7598383636 0.0245356910 4243.7204
18 -231.5405305974 0.674E-03 0.7601903127 0.0245633265 4462.6275
19 -231.5404369433 0.644E-03 0.7588457350 0.0245665722 4596.3748
20 -231.5401604357 0.671E-03 0.7577078243 0.0244981446 4908.5753
21 -231.5406522283 0.810E-03 0.7601869501 0.0245963043 4945.6244
22 -231.5407314059 0.776E-03 0.7601913034 0.0246212567 5174.4666
23 -231.5408380541 0.748E-03 0.7610259606 0.0246307366 5289.8064
24 -231.5406693789 0.736E-03 0.7597465284 0.0246112619 5550.7025
25 -231.5408173422 0.722E-03 0.7611715650 0.0246209265 5705.0096
26 -231.5405830016 0.732E-03 0.7597848586 0.0245848936 5743.2598
27 -231.5405002870 0.687E-03 0.7591090070 0.0245809372 6001.1905
28 -231.5403971881 0.670E-03 0.7583814980 0.0245712697 6246.3984
29 -231.5403305252 0.649E-03 0.7578836106 0.0245617648 6514.3734
30 -231.5402984429 0.628E-03 0.7572631313 0.0245690249 6780.9614
31 -231.5401607291 0.623E-03 0.7562504913 0.0245551628 6851.7104
32 -231.5402651684 0.612E-03 0.7563103969 0.0245901812 7067.8453
33 -231.5402309193 0.594E-03 0.7558858556 0.0245943931 7296.6588
34 -231.5403263874 0.584E-03 0.7569307079 0.0245950448 7457.3084
35 -231.5404111600 0.573E-03 0.7573854543 0.0246116144 7703.7170
36 -231.5403922458 0.557E-03 0.7573833073 0.0246025267 7828.8719
37 -231.5405176814 0.557E-03 0.7586212332 0.0246092489 7872.5444
38 -231.5404635399 0.546E-03 0.7582233596 0.0245976560 7971.5187
39 -231.5404344026 0.532E-03 0.7577118117 0.0246009387 8045.1665
40 -231.5404749070 0.520E-03 0.7580305113 0.0246036198 8236.7221
41 -231.5404821792 0.508E-03 0.7581246712 0.0246053935 8434.9809
42 -231.5404865444 0.495E-03 0.7581894092 0.0246039651 8724.1089
43 -231.5405120878 0.484E-03 0.7583395538 0.0246075474 8957.3063
45 -231.5406540092 0.474E-03 0.7595082027 0.0246227836 9006.0704
47 -231.5405752463 0.444E-03 0.7594946373 0.0245916070 9352.0916
48 -231.5406084817 0.436E-03 0.7593779886 0.0246047135 9469.8185
49 -231.5405460769 0.431E-03 0.7589991345 0.0245928163 9501.1375
50 -231.5405162923 0.423E-03 0.7588142857 0.0245875016 9715.1124
51 -231.5405588115 0.417E-03 0.7589254439 0.0246004352 9879.7316
52 -231.5405854003 0.410E-03 0.7589696601 0.0246077261 9937.7226
53 -231.5405467410 0.404E-03 0.7587700353 0.0245993659 10042.6484
54 -231.5404582831 0.406E-03 0.7581307427 0.0245868941 10184.2274
55 -231.5405163563 0.398E-03 0.7584510775 0.0245987538 10279.6264
56 -231.5405193819 0.391E-03 0.7585829384 0.0245962708 10364.1591
58 -231.5404334165 0.383E-03 0.7577742142 0.0245906137 10571.1964
59 -231.5404612391 0.378E-03 0.7578826539 0.0245970869 10583.3156
60 -231.5404237059 0.373E-03 0.7575576989 0.0245925936 10709.6324
61 -231.5404582080 0.369E-03 0.7578825069 0.0245943525 10815.9845
62 -231.5404659572 0.363E-03 0.7577517524 0.0246007619 10839.7014
63 -231.5404436669 0.358E-03 0.7575098283 0.0246005207 11006.4874
64 -231.5403907532 0.356E-03 0.7571256918 0.0245930353 11063.6749
65 -231.5404328871 0.353E-03 0.7572464435 0.0246039622 11132.7555
67 -231.5403842893 0.342E-03 0.7567956739 0.0245970589 11240.2334
68 -231.5403831341 0.336E-03 0.7569768289 0.0245910898 11286.8995
69 -231.5403698702 0.332E-03 0.7569490369 0.0245872526 11438.0614
70 -231.5403112256 0.332E-03 0.7564044589 0.0245830593 11483.9435
71 -231.5403015386 0.328E-03 0.7562682914 0.0245835565 11715.9449
73 -231.5402232207 0.324E-03 0.7556899128 0.0245737148 11786.5274
74 -231.5401937420 0.321E-03 0.7555178204 0.0245691024 11958.8356
75 -231.5401760261 0.317E-03 0.7553304898 0.0245679061 11989.1144
76 -231.5401780449 0.313E-03 0.7553372323 0.0245677180 12123.4685
77 -231.5401676165 0.309E-03 0.7553758237 0.0245648575 12361.4146
78 -231.5401735136 0.305E-03 0.7554692925 0.0245630719 12463.2959
79 -231.5401347404 0.303E-03 0.7551754960 0.0245577327 12533.1335
80 -231.5400932977 0.302E-03 0.7548975594 0.0245505549 12777.1074
82 -231.5400508596 0.296E-03 0.7550788115 0.0245305002 12811.8225
83 -231.5400236863 0.294E-03 0.7550364950 0.0245221442 12825.4130
84 -231.5401245627 0.308E-03 0.7556692070 0.0245385384 13030.9583
85 -231.5401505986 0.305E-03 0.7558051396 0.0245439556 13081.6274
86 -231.5402470489 0.317E-03 0.7563568495 0.0245606903 13283.1994
87 -231.5402066093 0.316E-03 0.7560220876 0.0245560149 13393.2676
89 -231.5401929765 0.309E-03 0.7561719372 0.0245456322 13447.1565
90 -231.5401681618 0.306E-03 0.7560917199 0.0245393022 13452.5325
91 -231.5401417192 0.313E-03 0.7559347497 0.0245330175 13644.3304
92 -231.5400992978 0.312E-03 0.7555995177 0.0245274069 13745.1571
93 -231.5401608063 0.315E-03 0.7559192584 0.0245391479 13825.2525
94 -231.5401671237 0.312E-03 0.7560849310 0.0245365429 13886.8574
96 -231.5401095932 0.308E-03 0.7556879242 0.0245287672 14001.8596
97 -231.5401036113 0.305E-03 0.7556461859 0.0245277497 14157.8723
98 -231.5400730972 0.304E-03 0.7554479125 0.0245232614 14174.4899
100 -231.5400265713 0.300E-03 0.7550378935 0.0245189165 14309.1113
101 -231.5400507278 0.298E-03 0.7552232738 0.0245216250 14330.3705
103 -231.5400536456 0.292E-03 0.7551350666 0.0245247630 14493.7284
104 -231.5400514723 0.289E-03 0.7550980868 0.0245249225 14746.7405
105 -231.5400424876 0.287E-03 0.7550283652 0.0245230936 14791.3844
106 -231.5400113200 0.283E-03 0.7548878643 0.0245140959 14860.7896
108 -231.5399918871 0.279E-03 0.7547928528 0.0245103937 14895.5576
109 -231.5399657723 0.278E-03 0.7547272310 0.0245025632 14902.6725
110 -231.5400278771 0.282E-03 0.7550426711 0.0245145504 15105.5904
111 -231.5400582830 0.281E-03 0.7552016784 0.0245207627 15168.6492
113 -231.5400266732 0.277E-03 0.7548613038 0.0245205362 15314.5348
114 -231.5400284757 0.275E-03 0.7548898869 0.0245205540 15466.5786
115 -231.5400638986 0.275E-03 0.7551134738 0.0245258460 15555.4574
118 -231.5400389423 0.270E-03 0.7548752051 0.0245227990 15600.7304
120 -231.5400235771 0.267E-03 0.7547775523 0.0245197742 15792.1984
121 -231.5400041097 0.265E-03 0.7549415049 0.0245052401 15855.8566
122 -231.5399831761 0.263E-03 0.7547915787 0.0245025981 15940.9035
123 -231.5399849256 0.261E-03 0.7547224943 0.0245046655 16064.2864
124 -231.5399638218 0.260E-03 0.7546653108 0.0244992691 16165.7004
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.973896 GB ] [ VIRT MEM : 17.248562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39627.652996 s ] [ CPU TIME: 2796139.237013 s ] <<<<< ..
* Number of generators 10485445
.. >>>>> [ RES MEM : 12.973896 GB ] [ VIRT MEM : 17.248562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39627.675788 s ] [ CPU TIME: 2796139.259690 s ] <<<<< ..
* Number of selectors 10485445
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.40868816
# PT2 -0.13127566 0.00025998
# rPT2 -0.12813642 0.00025376
#
# E+PT2 -231.53996382 0.00025998
# E+rPT2 -231.53682457 0.00025376
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.005114537601567E-003
E = -231.408688156968
Variance = 0.754665310761766
PT norm = 0.156522423496025
PT2 = -0.131275664851500
rPT2 = -0.128136416312258
E+PT2 = -231.539963821819 +/- 2.599816458598004E-004
E+rPT2 = -231.536824573280 +/- 2.537645986795899E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.093584894519
Vee = 278.708414332504
Vecp = 0.000000000000000E+000
T = 231.096663430507
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1292 -231.54966901
-0.1299 -231.57451487
-0.1305 -231.59053303
-0.1324 -231.59827826
-0.1361 -231.60316316
-0.1501 -231.59125782
-0.1909 -231.57432955
=========== ===================
Wall time: 11:00:54

5525
benzene/cc-pvdz/slurm-490111.out
View File

File diff suppressed because it is too large Load Diff

297
benzene/cc-pvtz/benzene.fci.out
View File

@ -3313,3 +3313,300 @@ Iter Energy S^2 Residual
========== ================= =========== =============== =============== ================= ========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== ================= ========== ================= =========== =============== =============== =================
3 -231.7419998037 0.328E-02 1.2321204244 0.0284562389 2719.4927
4 -231.7425407552 0.228E-02 1.2372086539 0.0285954198 3534.6537
6 -231.7420940507 0.143E-02 1.2322172288 0.0285781521 4122.5805
7 -231.7411949770 0.156E-02 1.2234535691 0.0284706819 4317.6507
9 -231.7411060207 0.142E-02 1.2224203203 0.0284605321 6863.8765
12 -231.7410190787 0.127E-02 1.2252699479 0.0283838999 8052.4515
24 -231.7411888752 0.779E-03 1.2209022153 0.0285160484 8176.6897
25 -231.7409987336 0.771E-03 1.2187483698 0.0285029978 8479.8648
26 -231.7410189277 0.741E-03 1.2197397346 0.0284852087 9949.9390
30 -231.7411679758 0.620E-03 1.2219644420 0.0284853170 10145.5706
32 -231.7410807489 0.583E-03 1.2218052029 0.0284643625 10425.6036
33 -231.7409899160 0.573E-03 1.2202690965 0.0284647630 10520.7211
34 -231.7410227678 0.556E-03 1.2205812975 0.0284668303 10784.5194
35 -231.7411211219 0.549E-03 1.2213998214 0.0284784574 11458.5564
36 -231.7410296615 0.542E-03 1.2202665133 0.0284750913 11591.2835
39 -231.7409800642 0.505E-03 1.2194707433 0.0284664031 11871.2816
40 -231.7410575187 0.498E-03 1.2206806870 0.0284683657 12231.9295
41 -231.7411184046 0.490E-03 1.2210866608 0.0284757264 12448.8226
43 -231.7411131723 0.469E-03 1.2205977969 0.0284867568 12987.0227
45 -231.7411524887 0.459E-03 1.2200978058 0.0285105276 13292.9559
46 -231.7411459210 0.449E-03 1.2204331086 0.0285011957 13484.9925
47 -231.7410717903 0.446E-03 1.2197899807 0.0284897113 15232.0003
54 -231.7407809388 0.408E-03 1.2176433115 0.0284540831 15320.7816
55 -231.7407678088 0.401E-03 1.2175336161 0.0284509568 18200.8884
62 -231.7408171523 0.379E-03 1.2191907264 0.0284320661 19741.9504
80 -231.7408777488 0.330E-03 1.2185005500 0.0284661491 20343.7647
81 -231.7408493922 0.327E-03 1.2181269079 0.0284641640 20699.3241
85 -231.7408312419 0.322E-03 1.2179315040 0.0284619109 20968.5655
86 -231.7408193899 0.318E-03 1.2177891950 0.0284607726 21094.2992
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.962311 GB ] [ VIRT MEM : 27.316723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45010.404549 s ] [ CPU TIME: 3201401.813641 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 22.962311 GB ] [ VIRT MEM : 27.316723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45010.407888 s ] [ CPU TIME: 3201402.050499 s ] <<<<< ..
* Number of selectors 1310720
* 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 0.8236287789153374
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.56735237
# PT2 -0.17346702 0.00031807
# rPT2 -0.16866663 0.00030927
#
# E+PT2 -231.74081939 0.00031807
# E+rPT2 -231.73601901 0.00030927
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 1.769771772447646E-003
E = -231.567352374211
Variance = 1.21778919502351
PT norm = 0.168703208730792
PT2 = -0.173467015643414
rPT2 = -0.168666632951686
E+PT2 = -231.740819389854 +/- 3.180737537076468E-004
E+rPT2 = -231.736019007162 +/- 3.092716437714845E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.486487116098
Vee = 278.792446880782
Vecp = 0.000000000000000E+000
T = 231.246868886566
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1932 -231.76054100
-0.2401 -231.76249614
-0.2996 -231.76974287
-0.3672 -231.77305368
-0.4331 -231.77728699
-0.4949 -231.78073712
-0.5489 -231.78376196
=========== ===================
* Number of unique beta determinants 375440
* Number of unique alpha determinants 378176
.. >>>>> [ RES MEM : 23.603783 GB ] [ VIRT MEM : 28.265255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46133.377247 s ] [ CPU TIME: 3276271.238577 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) 5.202487532049417
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.5673523909 0.001770 0.153E-02
2 -231.5753780276 0.002379 0.178E-03
3 -231.5755913236 0.002437 0.244E-04
4 -231.5756462567 0.002567 0.677E-05
5 -231.5756577535 0.002603 0.168E-06
6 -231.5756582295 0.002596 0.189E-07
7 -231.5756582684 0.002593 0.175E-08
8 -231.5756582730 0.002593 0.172E-09
9 -231.5756582733 0.002593 0.960E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 26.619350 GB ] [ VIRT MEM : 31.868847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56206.325519 s ] [ CPU TIME: 3948276.874459 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.275742 GB ] [ VIRT MEM : 28.937683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56206.607560 s ] [ CPU TIME: 3948283.376372 s ] <<<<< ..
* Energy of state 1 -231.5756582733216
* S^2 of state 1 0.2592837139544088E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.851803 GB ] [ VIRT MEM : 27.236176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56254.478671 s ] [ CPU TIME: 3948908.608782 s ] <<<<< ..
* Number of generators 2621431
.. >>>>> [ RES MEM : 22.851803 GB ] [ VIRT MEM : 27.236176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56254.485016 s ] [ CPU TIME: 3948909.058216 s ] <<<<< ..
* Number of selectors 2621431
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -231.5756582733216
.. >>>>> [ RES MEM : 24.027374 GB ] [ VIRT MEM : 28.416710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56256.740301 s ] [ CPU TIME: 3949011.463173 s ] <<<<< ..
* Number of generators 2621431
.. >>>>> [ RES MEM : 24.027374 GB ] [ VIRT MEM : 28.416710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56256.746372 s ] [ CPU TIME: 3949011.469172 s ] <<<<< ..
* Number of selectors 2621431
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 4661230
* Number of fragmented tasks 87624
* Number of threads for PT2 72
* Memory (Gb) 62.42274631325156
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.7431846568 0.271E-03 1.1747850323 0.0274373452 6931.2506
4 -231.7425911720 0.637E-03 1.1770571834 0.0272038099 8986.1276
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.044296 GB ] [ VIRT MEM : 31.216743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65258.758460 s ] [ CPU TIME: 4593633.671973 s ] <<<<< ..
* Number of generators 2621431
.. >>>>> [ RES MEM : 27.044296 GB ] [ VIRT MEM : 31.216743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65258.764212 s ] [ CPU TIME: 4593633.677654 s ] <<<<< ..
* Number of selectors 2621431
* 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 0.8297478739619039
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.57565827
# PT2 -0.16778432 0.00075836
# rPT2 -0.16331839 0.00073818
#
# E+PT2 -231.74344259 0.00075836
# E+rPT2 -231.73897666 0.00073818
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.592837139544088E-003
E = -231.575658273322
Variance = 1.18156208186964
PT norm = 0.165362904938978
PT2 = -0.167784315043269
rPT2 = -0.163318391537818
E+PT2 = -231.743442588365 +/- 7.583605741383109E-004
E+rPT2 = -231.738976664859 +/- 7.381752528061128E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.506704545302
Vee = 278.789305286537
Vecp = 0.000000000000000E+000
T = 231.261922010904
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1687 -231.82929418
-0.1932 -231.77007729
-0.2401 -231.76593273
-0.2996 -231.77069116
-0.3672 -231.77321766
-0.4331 -231.77676438
-0.4949 -231.77976375
=========== ===================
* Number of unique beta determinants 669356
* Number of unique alpha determinants 671401
.. >>>>> [ RES MEM : 28.981510 GB ] [ VIRT MEM : 34.383419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67634.491009 s ] [ CPU TIME: 4752326.373913 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) 10.01717663556337
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.5756582768 0.002593 0.132E-02
2 -231.5812860700 0.003035 0.573E-03
3 -231.5820323017 0.003486 0.117E-03
4 -231.5824000769 0.003881 0.430E-04
5 -231.5824833771 0.003907 0.349E-05
6 -231.5824950286 0.003821 0.886E-06
7 -231.5824969971 0.003772 0.104E-06
8 -231.5824973702 0.003758 0.253E-07

4167
benzene/cc-pvtz/slurm-490112.out
View File

File diff suppressed because it is too large Load Diff

BIN
furan/cc-pvdz/localize Executable file
View File

Binary file not shown.

28
furan/cc-pvdz/localize.sh Executable file
View File

@ -0,0 +1,28 @@
#!/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 \
-a \
-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

9
furan/cc-pvdz/run_loc.sh Executable file
View File

@ -0,0 +1,9 @@
#!/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
./localize.sh ${INPUT}.xyz ${QP_ROOT}/data/basis/cc-pvdz ${INPUT}

2
furan/cc-pvtz/furan.nofci.out
View File

@ -4568,3 +4568,5 @@ Iter Energy S^2 Residual
6 -229.4979678977 0.012259 0.863E-07 6 -229.4979678977 0.012259 0.863E-07
7 -229.4979682326 0.012254 0.203E-07 7 -229.4979682326 0.012254 0.203E-07
8 -229.4979683151 0.012251 0.542E-08 8 -229.4979683151 0.012251 0.542E-08
9 -229.4979683387 0.012248 0.146E-08
10 -229.4979683452 0.012247 0.424E-09

1684
furan/cc-pvtz/slurm-485509.out
View File

File diff suppressed because it is too large Load Diff