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This commit is contained in:
Yann Garniron 2018-05-09 15:03:31 +02:00
commit 9823fed7be
72 changed files with 4700 additions and 176 deletions
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4
README.md
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@ -41,9 +41,9 @@ Demo
### 1) Configure ### 1) Configure
$ ./configure <config_file> $ ./configure.py <config_file>
For example you can type `./configure config/gfortran.cfg` For example you can type `./configure.py config/gfortran.cfg`
This command has two purposes : This command has two purposes :

4
configure vendored
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@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
"""configure """configure
@ -242,7 +242,7 @@ def checking(d_dependency):
version = check_output("irpf90 -v".split()).strip() version = check_output("irpf90 -v".split()).strip()
from distutils.version import LooseVersion from distutils.version import LooseVersion
if LooseVersion(version) < LooseVersion("1.6.7"): if LooseVersion(version) < LooseVersion("1.7.2"):
return 0 return 0
else: else:
return a return a

956
data/basis/av5z-bfd Normal file
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@ -0,0 +1,956 @@
NEON
S 9
1 0.205835 0.057514
2 0.391384 0.215776
3 0.744196 0.374799
4 1.415048 0.326313
5 2.690638 0.166383
6 5.116103 -0.039149
7 9.727994 -0.085909
8 18.497256 0.006816
9 35.171534 0.000206
S 1
1 0.318678 1.000000
S 1
1 0.830178 1.000000
S 1
1 1.591904 1.000000
S 1
1 2.744999 1.000000
P 9
1 0.121772 0.029943
2 0.238248 0.114200
3 0.466136 0.219618
4 0.912002 0.268864
5 1.784344 0.256932
6 3.491095 0.191378
7 6.830378 0.112176
8 13.363732 0.063317
9 26.146332 0.008057
P 1
1 0.218226 1.000000
P 1
1 0.636921 1.000000
P 1
1 1.888191 1.000000
P 1
1 3.020108 1.000000
D 1
1 0.654924 1.000000
D 1
1 1.931502 1.000000
D 1
1 5.027566 1.000000
D 1
1 6.989700 1.000000
F 1
1 1.314297 1.000000
F 1
1 4.065928 1.000000
F 1
1 5.587487 1.000000
G 1
1 2.070925 1.000000
G 1
1 6.073107 1.000000
H 1
1 3.743118 1.000000
S 1
1 0.0957000 1.0000000
P 1
1 0.0654000 1.0000000
D 1
1 0.2130000 1.0000000
F 1
1 0.4250000 1.0000000
G 1
1 0.8090000 1.0000000
H 1
1 1.6280000 1.0000000
BORON
S 9
1 0.040569 0.032031
2 0.081044 0.243317
3 0.161898 0.434636
4 0.323418 0.329581
5 0.646080 0.111875
6 1.290648 -0.078699
7 2.578276 -0.098781
8 5.150520 0.016164
9 10.288990 -0.000016
S 1
1 0.070664 1.000000
S 1
1 0.170896 1.000000
S 1
1 0.375720 1.000000
S 1
1 0.614105 1.000000
P 9
1 0.029207 0.019909
2 0.058408 0.141775
3 0.116803 0.294463
4 0.233582 0.309028
5 0.467115 0.236378
6 0.934132 0.131317
7 1.868068 0.066454
8 3.735743 0.021248
9 7.470701 0.002837
P 1
1 0.057917 1.000000
P 1
1 0.143772 1.000000
P 1
1 0.436327 1.000000
P 1
1 0.566611 1.000000
D 1
1 0.134838 1.000000
D 1
1 0.380163 1.000000
D 1
1 0.808233 1.000000
D 1
1 1.022256 1.000000
F 1
1 0.272717 1.000000
F 1
1 0.799174 1.000000
F 1
1 1.002171 1.000000
G 1
1 0.486131 1.000000
G 1
1 0.824366 1.000000
H 1
1 0.632779 1.000000
S 1
1 0.0261000 1.0000000
P 1
1 0.0157000 1.0000000
D 1
1 0.0431000 1.0000000
F 1
1 0.0843000 1.0000000
G 1
1 0.2020000 1.0000000
H 1
1 0.3840000 1.0000000
ALUMINUM
S 9
1 0.045518 0.206193
2 0.100308 0.559887
3 0.221051 0.407852
4 0.487132 -0.041098
5 1.073500 -0.238652
6 2.365686 0.038132
7 5.213294 -0.003935
8 11.488606 0.000470
9 25.317597 -0.000014
S 1
1 0.056415 1.000000
S 1
1 0.155063 1.000000
S 1
1 0.332041 1.000000
S 1
1 0.725343 1.000000
P 9
1 0.014848 0.009932
2 0.030967 0.160212
3 0.064586 0.389171
4 0.134700 0.373235
5 0.280932 0.195800
6 0.585913 0.022947
7 1.221985 -0.053293
8 2.548578 0.004846
9 5.315330 -0.000726
P 1
1 0.033949 1.000000
P 1
1 0.083154 1.000000
P 1
1 0.251360 1.000000
P 1
1 0.314422 1.000000
D 1
1 0.088651 1.000000
D 1
1 0.241216 1.000000
D 1
1 0.575129 1.000000
D 1
1 0.989127 1.000000
F 1
1 0.148598 1.000000
F 1
1 0.374850 1.000000
F 1
1 0.781006 1.000000
G 1
1 0.259548 1.000000
G 1
1 0.561381 1.000000
H 1
1 0.328731 1.000000
S 1
1 0.0177000 1.0000000
P 1
1 0.0115000 1.0000000
D 1
1 0.0294000 1.0000000
F 1
1 0.0509000 1.0000000
G 1
1 0.1069000 1.0000000
H 1
1 0.2270000 1.0000000
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 0.115320 1.000000
S 1
1 0.286632 1.000000
S 1
1 0.702011 1.000000
S 1
1 1.532221 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.120601 1.000000
P 1
1 0.322697 1.000000
P 1
1 0.978538 1.000000
P 1
1 1.272759 1.000000
D 1
1 0.305579 1.000000
D 1
1 0.891436 1.000000
D 1
1 1.542532 1.000000
D 1
1 2.798122 1.000000
F 1
1 0.587676 1.000000
F 1
1 1.592967 1.000000
F 1
1 2.443045 1.000000
G 1
1 1.038637 1.000000
G 1
1 2.842018 1.000000
H 1
1 2.272542 1.000000
S 1
1 0.0518000 1.0000000
P 1
1 0.0369000 1.0000000
D 1
1 0.0971000 1.0000000
F 1
1 0.1920000 1.0000000
G 1
1 0.4360000 1.0000000
H 1
1 0.7880000 1.0000000
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 0.191146 1.000000
S 1
1 0.459697 1.000000
S 1
1 1.250265 1.000000
S 1
1 2.542428 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.170574 1.000000
P 1
1 0.489019 1.000000
P 1
1 1.505085 1.000000
P 1
1 2.018698 1.000000
D 1
1 0.517711 1.000000
D 1
1 1.523306 1.000000
D 1
1 3.901897 1.000000
D 1
1 5.603581 1.000000
F 1
1 0.981494 1.000000
F 1
1 2.950321 1.000000
F 1
1 4.297889 1.000000
G 1
1 1.638933 1.000000
G 1
1 4.619953 1.000000
H 1
1 2.963127 1.000000
S 1
1 0.0806000 1.0000000
P 1
1 0.0550000 1.0000000
D 1
1 0.1720000 1.0000000
F 1
1 0.3310000 1.0000000
G 1
1 0.6630000 1.0000000
H 1
1 1.3260000 1.0000000
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.152049 1.000000
S 1
1 0.639110 1.000000
S 1
1 0.801438 1.000000
S 1
1 1.671380 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.103926 1.000000
P 1
1 0.275582 1.000000
P 1
1 0.667436 1.000000
P 1
1 1.171614 1.000000
D 1
1 0.237419 1.000000
D 1
1 0.729517 1.000000
D 1
1 0.924049 1.000000
D 1
1 1.522182 1.000000
F 1
1 0.335123 1.000000
F 1
1 0.789116 1.000000
F 1
1 1.609975 1.000000
G 1
1 0.576133 1.000000
G 1
1 1.402971 1.000000
H 1
1 1.099609 1.000000
S 1
1 0.0479000 1.0000000
P 1
1 0.0348000 1.0000000
D 1
1 0.1003000 1.0000000
F 1
1 0.1640000 1.0000000
G 1
1 0.2770000 1.0000000
H 1
1 0.6070000 1.0000000
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.098302 1.000000
S 1
1 0.232034 1.000000
S 1
1 0.744448 1.000000
S 1
1 1.009914 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.084047 1.000000
P 1
1 0.216618 1.000000
P 1
1 0.576869 1.000000
P 1
1 1.006252 1.000000
D 1
1 0.206619 1.000000
D 1
1 0.606933 1.000000
D 1
1 1.001526 1.000000
D 1
1 1.504882 1.000000
F 1
1 0.400573 1.000000
F 1
1 1.099564 1.000000
F 1
1 1.501091 1.000000
G 1
1 0.797648 1.000000
G 1
1 1.401343 1.000000
H 1
1 1.001703 1.000000
S 1
1 0.0394000 1.0000000
P 1
1 0.0272000 1.0000000
D 1
1 0.0701000 1.0000000
F 1
1 0.1380000 1.0000000
G 1
1 0.3190000 1.0000000
H 1
1 0.5860000 1.0000000
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.160664 1.000000
S 1
1 0.384526 1.000000
S 1
1 0.935157 1.000000
S 1
1 1.937532 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.130580 1.000000
P 1
1 0.372674 1.000000
P 1
1 1.178227 1.000000
P 1
1 1.589967 1.000000
D 1
1 0.401152 1.000000
D 1
1 1.174596 1.000000
D 1
1 2.823972 1.000000
D 1
1 4.292433 1.000000
F 1
1 0.708666 1.000000
F 1
1 2.006788 1.000000
F 1
1 3.223721 1.000000
G 1
1 1.207657 1.000000
G 1
1 3.584495 1.000000
H 1
1 2.615818 1.000000
S 1
1 0.0655000 1.0000000
P 1
1 0.0446000 1.0000000
D 1
1 0.1310000 1.0000000
F 1
1 0.2370000 1.0000000
G 1
1 0.5170000 1.0000000
H 1
1 1.0240000 1.0000000
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.122344 1.000000
S 1
1 0.402892 1.000000
S 1
1 0.715047 1.000000
S 1
1 1.379838 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
P 1
1 0.784765 1.000000
P 1
1 0.173606 1.000000
P 1
1 0.513665 1.000000
D 1
1 2.917388 1.000000
D 1
1 0.466379 1.000000
D 1
1 1.132171 1.000000
F 1
1 1.649608 1.000000
F 1
1 0.793185 1.000000
G 1
1 1.606813 1.000000
S 1
1 0.0207000 1.0000000
P 1
1 0.0744000 1.0000000
D 1
1 0.1560000 1.0000000
F 1
1 0.2740000 1.0000000
G 1
1 0.5430000 1.0000000
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.082092 1.000000
S 1
1 0.195525 1.000000
S 1
1 0.434767 1.000000
S 1
1 1.027573 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.074159 1.000000
P 1
1 0.189382 1.000000
P 1
1 0.470798 1.000000
P 1
1 0.815677 1.000000
D 1
1 0.167800 1.000000
D 1
1 0.457307 1.000000
D 1
1 1.021650 1.000000
D 1
1 1.598720 1.000000
F 1
1 0.214751 1.000000
F 1
1 0.482380 1.000000
F 1
1 0.984966 1.000000
G 1
1 0.406484 1.000000
G 1
1 0.924507 1.000000
H 1
1 0.831913 1.000000
S 1
1 0.0335000 1.0000000
P 1
1 0.0253000 1.0000000
D 1
1 0.0624000 1.0000000
F 1
1 0.0950000 1.0000000
G 1
1 0.1840000 1.0000000
H 1
1 0.3720000 1.0000000
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.075500 1.000000
S 1
1 0.196459 1.000000
S 1
1 0.424036 1.000000
S 1
1 0.920486 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.048136 1.000000
P 1
1 0.115813 1.000000
P 1
1 0.238594 1.000000
P 1
1 0.496918 1.000000
D 1
1 0.127945 1.000000
D 1
1 0.353096 1.000000
D 1
1 0.805426 1.000000
D 1
1 1.247695 1.000000
F 1
1 0.172876 1.000000
F 1
1 0.402208 1.000000
F 1
1 0.833081 1.000000
G 1
1 0.299885 1.000000
G 1
1 0.647054 1.000000
H 1
1 0.557542 1.000000
S 1
1 0.0260000 1.0000000
P 1
1 0.0192000 1.0000000
D 1
1 0.0468000 1.0000000
F 1
1 0.0735000 1.0000000
G 1
1 0.1510000 1.0000000
H 1
1 0.3230000 1.0000000
ARGON
S 9
1 0.147347 0.155473
2 0.312164 0.494617
3 0.661339 0.526705
4 1.401090 0.021986
5 2.968301 -0.338533
6 6.288539 0.056023
7 13.322677 -0.000115
8 28.224956 -0.000595
9 59.796402 0.000127
S 1
1 0.189594 1.000000
S 1
1 0.778040 1.000000
S 1
1 0.971266 1.000000
S 1
1 1.979612 1.000000
P 9
1 0.090580 0.079101
2 0.188085 0.260718
3 0.390548 0.395065
4 0.810953 0.334954
5 1.683902 0.107462
6 3.496535 -0.073657
7 7.260371 -0.001407
8 15.075781 0.001710
9 31.304069 -0.000275
P 1
1 0.133916 1.000000
P 1
1 0.356186 1.000000
P 1
1 0.833562 1.000000
P 1
1 1.430927 1.000000
D 1
1 0.268113 1.000000
D 1
1 0.697753 1.000000
D 1
1 1.185366 1.000000
D 1
1 2.118102 1.000000
F 1
1 0.422461 1.000000
F 1
1 0.973776 1.000000
F 1
1 2.020616 1.000000
G 1
1 0.695217 1.000000
G 1
1 1.690111 1.000000
H 1
1 1.258944 1.000000
S 1
1 0.0538000 1.0000000
P 1
1 0.0402000 1.0000000
D 1
1 0.1210000 1.0000000
F 1
1 0.2090000 1.0000000
G 1
1 0.3340000 1.0000000
H 1
1 0.7420000 1.0000000
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.113918 1.000000
S 1
1 0.282790 1.000000
S 1
1 0.626702 1.000000
S 1
1 1.338226 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.079101 1.000000
P 1
1 0.210632 1.000000
P 1
1 0.522537 1.000000
P 1
1 0.924454 1.000000
D 1
1 0.186546 1.000000
D 1
1 0.462328 1.000000
D 1
1 0.955579 1.000000
D 1
1 2.334308 1.000000
F 1
1 0.274343 1.000000
F 1
1 0.661568 1.000000
F 1
1 1.389533 1.000000
G 1
1 0.486698 1.000000
G 1
1 1.166495 1.000000
H 1
1 0.839494 1.000000
S 1
1 0.0420000 1.0000000
P 1
1 0.0294000 1.0000000
D 1
1 0.0794000 1.0000000
F 1
1 0.1188000 1.0000000
G 1
1 0.2200000 1.0000000
H 1
1 0.4720000 1.0000000
HELIUM
S 9
1 0.077786 0.012425
2 0.161528 0.128251
3 0.335425 0.282221
4 0.696535 0.292427
5 1.446408 0.215025
6 3.003576 0.125450
7 6.237154 0.064912
8 12.951926 0.038892
9 26.895662 0.002531
S 1
1 1.324312 1.000000
S 1
1 0.876976 1.000000
S 1
1 0.294075 1.000000
S 1
1 0.116506 1.000000
P 8
1 0.228528 -0.000116
2 0.422019 2.116950
3 0.779333 -2.182954
4 1.439180 1.545850
5 2.657706 -0.879477
6 4.907934 0.469710
7 9.063386 -0.224631
8 16.737180 0.098422
P 1
1 6.741009 1.000000
P 1
1 2.647340 1.000000
P 1
1 0.893850 1.000000
D 1
1 1.842278 1.000000
D 1
1 2.175208 1.000000
D 1
1 4.285515 1.000000
F 1
1 0.749734 1.000000
F 1
1 1.632074 1.000000
G 1
1 0.623669 1.000000
S 1
1 0.0466400 1.0000000
P 1
1 0.1400000 1.0000000
D 1
1 0.2892000 1.0000000
F 1
1 0.5345000 1.0000000
G 1
1 0.7899000 1.0000000

804
data/basis/avdz-bfd Normal file
View File

@ -0,0 +1,804 @@
ARSENIC
S 9
1 0.079412 0.192043
2 0.178687 0.611682
3 0.402068 0.439261
4 0.904702 -0.110280
5 2.035691 -0.394179
6 4.580555 0.145632
7 10.306811 -0.021379
8 23.191593 0.003205
9 52.183937 -0.000469
S 1
1 0.051480 1.000000
P 9
1 0.050626 0.105058
2 0.108692 0.361819
3 0.233354 0.452107
4 0.500995 0.231243
5 1.075603 -0.009549
6 2.309248 -0.121767
7 4.957802 0.028648
8 10.644071 -0.002941
9 22.852115 0.000293
P 1
1 0.095623 1.000000
D 1
1 0.297652 1.000000
S 1
1 0.0411520 1.0000000
P 1
1 0.0312680 1.0000000
D 1
1 0.1078000 1.0000000
LITHIUM
S 9
1 0.010125 0.007841
2 0.023437 0.258118
3 0.054251 0.423307
4 0.125581 0.167825
5 0.290697 -0.068332
6 0.672909 -0.119269
7 1.557659 0.007736
8 3.605689 0.003630
9 8.346494 -0.000646
S 1
1 0.103721 1.000000
P 9
1 0.018300 -0.005906
2 0.031699 -0.031422
3 0.054908 -0.043628
4 0.095111 -0.016781
5 0.164751 -0.078594
6 0.285379 0.015562
7 0.494330 -0.030830
8 0.856273 0.006185
9 1.483225 -0.008621
P 1
1 0.070391 1.000000
D 1
1 0.110720 1.000000
S 1
1 0.0086400 1.0000000
P 1
1 0.0057900 1.0000000
D 1
1 0.0725000 1.0000000
GERMANIUM
S 9
1 0.066287 0.213230
2 0.150128 0.605570
3 0.340013 0.413442
4 0.770064 -0.106356
5 1.744049 -0.364579
6 3.949940 0.127448
7 8.945864 -0.017166
8 20.260687 0.002454
9 45.886614 -0.000355
S 1
1 0.043781 1.000000
P 9
1 0.036511 0.098680
2 0.080524 0.372290
3 0.177593 0.443836
4 0.391677 0.232585
5 0.863832 0.000058
6 1.905157 -0.108282
7 4.201772 0.021894
8 9.266892 -0.001911
9 20.437873 0.000181
P 1
1 0.074726 1.000000
D 1
1 0.234278 1.000000
S 1
1 0.0339610 1.0000000
P 1
1 0.0239450 1.0000000
D 1
1 0.0771000 1.0000000
NEON
S 9
1 0.205835 0.057514
2 0.391384 0.215776
3 0.744196 0.374799
4 1.415048 0.326313
5 2.690638 0.166383
6 5.116103 -0.039149
7 9.727994 -0.085909
8 18.497256 0.006816
9 35.171534 0.000206
S 1
1 0.455383 1.000000
P 9
1 0.121772 0.029943
2 0.238248 0.114200
3 0.466136 0.219618
4 0.912002 0.268864
5 1.784344 0.256932
6 3.491095 0.191378
7 6.830378 0.112176
8 13.363732 0.063317
9 26.146332 0.008057
P 1
1 0.472224 1.000000
D 1
1 2.371533 1.000000
S 1
1 0.1230000 1.0000000
P 1
1 0.1064000 1.0000000
D 1
1 0.6310000 1.0000000
BORON
S 9
1 0.040569 0.032031
2 0.081044 0.243317
3 0.161898 0.434636
4 0.323418 0.329581
5 0.646080 0.111875
6 1.290648 -0.078699
7 2.578276 -0.098781
8 5.150520 0.016164
9 10.288990 -0.000016
S 1
1 0.082513 1.000000
P 9
1 0.029207 0.019909
2 0.058408 0.141775
3 0.116803 0.294463
4 0.233582 0.309028
5 0.467115 0.236378
6 0.934132 0.131317
7 1.868068 0.066454
8 3.735743 0.021248
9 7.470701 0.002837
P 1
1 0.086803 1.000000
D 1
1 0.349879 1.000000
S 1
1 0.0310500 1.0000000
P 1
1 0.0237800 1.0000000
D 1
1 0.0904000 1.0000000
GALLIUM
S 9
1 0.054628 0.253171
2 0.123743 0.598295
3 0.280299 0.356909
4 0.634926 -0.056544
5 1.438218 -0.411266
6 3.257814 0.156079
7 7.379514 -0.025142
8 16.715879 0.004089
9 37.864367 -0.000622
S 1
1 0.031898 1.000000
P 9
1 0.029207 0.759400
2 0.064420 -0.022059
3 0.142086 0.368252
4 0.313389 0.051142
5 0.691221 0.036655
6 1.524577 -0.078589
7 3.362652 0.017781
8 7.416764 -0.002498
9 16.358632 0.000386
P 1
1 0.027155 1.000000
D 1
1 0.182311 1.000000
S 1
1 0.0243480 1.0000000
P 1
1 0.0151640 1.0000000
D 1
1 0.0537000 1.0000000
ALUMINUM
S 9
1 0.045518 0.206193
2 0.100308 0.559887
3 0.221051 0.407852
4 0.487132 -0.041098
5 1.073500 -0.238652
6 2.365686 0.038132
7 5.213294 -0.003935
8 11.488606 0.000470
9 25.317597 -0.000014
S 1
1 0.044024 1.000000
P 9
1 0.014848 0.009932
2 0.030967 0.160212
3 0.064586 0.389171
4 0.134700 0.373235
5 0.280932 0.195800
6 0.585913 0.022947
7 1.221985 -0.053293
8 2.548578 0.004846
9 5.315330 -0.000726
P 1
1 0.206631 1.000000
D 1
1 0.193079 1.000000
S 1
1 0.0231000 1.0000000
P 1
1 0.0153000 1.0000000
D 1
1 0.0535000 1.0000000
MAGNESIUM
S 9
1 0.030975 0.165290
2 0.062959 0.506272
3 0.127970 0.333197
4 0.260111 0.057482
5 0.528700 -0.137614
6 1.074630 -0.135378
7 2.184285 0.048310
8 4.439759 -0.005312
9 9.024217 0.000465
S 1
1 0.162370 1.000000
P 9
1 0.047055 1.502038
2 0.083253 -1.433944
3 0.147298 1.318987
4 0.260611 -0.741124
5 0.461094 0.436300
6 0.815803 -0.243798
7 1.443383 0.086774
8 2.553745 -0.028677
9 4.518286 0.006085
P 1
1 0.121683 1.000000
D 1
1 0.135526 1.000000
S 1
1 0.0148800 1.0000000
P 1
1 0.0093500 1.0000000
D 1
1 0.0595000 1.0000000
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 0.175123 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.223042 1.000000
D 1
1 0.832058 1.000000
S 1
1 0.0612400 1.0000000
P 1
1 0.0561100 1.0000000
D 1
1 0.2300000 1.0000000
BROMINE
S 9
1 0.114626 0.199832
2 0.253024 0.605806
3 0.558520 0.486414
4 1.232866 -0.208964
5 2.721403 -0.328448
6 6.007171 0.118471
7 13.260109 -0.013112
8 29.270100 0.001206
9 64.610234 -0.000121
S 1
1 0.074712 1.000000
P 9
1 0.067990 0.107992
2 0.145507 0.331860
3 0.311403 0.442871
4 0.666441 0.283256
5 1.426267 -0.026045
6 3.052389 -0.111323
7 6.532494 0.021712
8 13.980353 -0.001188
9 29.919703 0.000022
P 1
1 0.129654 1.000000
D 1
1 0.417296 1.000000
S 1
1 0.0569460 1.0000000
P 1
1 0.0410490 1.0000000
D 1
1 0.1719000 1.0000000
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 0.344569 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.364831 1.000000
D 1
1 1.722479 1.000000
S 1
1 0.0986300 1.0000000
P 1
1 0.0850200 1.0000000
D 1
1 0.4640000 1.0000000
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.120667 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.168333 1.000000
D 1
1 0.651071 1.000000
S 1
1 0.0608000 1.0000000
P 1
1 0.0466000 1.0000000
D 1
1 0.1960000 1.0000000
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.127852 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.149161 1.000000
D 1
1 0.561160 1.000000
S 1
1 0.0469000 1.0000000
P 1
1 0.0404100 1.0000000
D 1
1 0.1510000 1.0000000
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.258551 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.267865 1.000000
D 1
1 1.232753 1.000000
S 1
1 0.0789600 1.0000000
P 1
1 0.0685600 1.0000000
D 1
1 0.3320000 1.0000000
KRYPTON
S 9
1 0.129911 0.183453
2 0.282220 0.596016
3 0.613098 0.506410
4 1.331901 -0.150926
5 2.893437 -0.423611
6 6.285735 0.162644
7 13.655203 -0.023284
8 29.664719 0.003157
9 64.443973 -0.000422
S 1
1 0.634619 1.000000
P 9
1 0.079314 0.096705
2 0.167216 0.312567
3 0.352539 0.448237
4 0.743252 0.298640
5 1.566988 -0.003641
6 3.303659 -0.138798
7 6.965055 0.029989
8 14.684325 -0.002578
9 30.958748 0.000205
P 1
1 0.149902 1.000000
D 1
1 0.487932 1.000000
S 1
1 0.0651450 1.0000000
P 1
1 0.0466060 1.0000000
D 1
1 0.2155000 1.0000000
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.170483 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
S 1
1 0.0297400 1.0000000
P 1
1 0.1410000 1.0000000
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.077260 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.113433 1.000000
D 1
1 0.390944 1.000000
S 1
1 0.0417000 1.0000000
P 1
1 0.0343000 1.0000000
D 1
1 0.1130000 1.0000000
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.059803 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.081570 1.000000
D 1
1 0.283626 1.000000
S 1
1 0.0332000 1.0000000
P 1
1 0.0250000 1.0000000
D 1
1 0.0823000 1.0000000
ARGON
S 9
1 0.147347 0.155473
2 0.312164 0.494617
3 0.661339 0.526705
4 1.401090 0.021986
5 2.968301 -0.338533
6 6.288539 0.056023
7 13.322677 -0.000115
8 28.224956 -0.000595
9 59.796402 0.000127
S 1
1 0.147526 1.000000
P 9
1 0.090580 0.079101
2 0.188085 0.260718
3 0.390548 0.395065
4 0.810953 0.334954
5 1.683902 0.107462
6 3.496535 -0.073657
7 7.260371 -0.001407
8 15.075781 0.001710
9 31.304069 -0.000275
P 1
1 0.211798 1.000000
D 1
1 0.810888 1.000000
S 1
1 0.0709000 1.0000000
P 1
1 0.0533000 1.0000000
D 1
1 0.2400000 1.0000000
SODIUM
S 9
1 0.013061 0.200118
2 0.030041 0.467652
3 0.069092 0.227738
4 0.158908 -0.061581
5 0.365481 -0.137533
6 0.840589 0.003323
7 1.933315 0.003741
8 4.446533 -0.001117
9 10.226816 0.000244
S 1
1 0.865135 1.000000
P 9
1 0.002593 -0.002840
2 0.006741 0.005340
3 0.017525 -0.025936
4 0.045563 -0.053466
5 0.118461 -0.053691
6 0.307987 0.014439
7 0.800738 0.006199
8 2.081847 -0.001026
9 5.412617 0.000168
P 1
1 0.106025 1.000000
D 1
1 0.050790 1.000000
S 1
1 0.0072500 1.0000000
P 1
1 0.0063300 1.0000000
D 1
1 0.0468000 1.0000000
BERYLLIUM
S 9
1 0.030068 0.025105
2 0.054002 0.178890
3 0.096986 0.263939
4 0.174186 0.435946
5 0.312836 -0.008188
6 0.561850 0.049509
7 1.009077 -0.114576
8 1.812290 -0.067207
9 3.254852 0.017250
S 1
1 0.239392 1.000000
P 9
1 0.015064 0.735052
2 0.028584 -0.476214
3 0.054236 0.564806
4 0.102911 -0.108575
5 0.195269 0.233862
6 0.370513 -0.009003
7 0.703030 0.067510
8 1.333967 -0.002868
9 2.531139 0.017869
P 1
1 0.222969 1.000000
D 1
1 0.217340 1.000000
S 1
1 0.0187700 1.0000000
P 1
1 0.0085000 1.0000000
D 1
1 0.0740000 1.0000000
SELENIUM
S 9
1 0.096883 0.200965
2 0.217674 0.615093
3 0.489067 0.462636
4 1.098828 -0.204179
5 2.468828 -0.307584
6 5.546920 0.109895
7 12.462726 -0.012288
8 28.001040 0.001205
9 62.912258 -0.000132
S 1
1 0.062467 1.000000
P 9
1 0.056147 0.073504
2 0.122259 0.334692
3 0.266220 0.473323
4 0.579694 0.276571
5 1.262286 -0.032356
6 2.748631 -0.103709
7 5.985152 0.020181
8 13.032685 -0.001095
9 28.378708 0.000019
P 1
1 0.107381 1.000000
D 1
1 0.348649 1.000000
S 1
1 0.0487470 1.0000000
P 1
1 0.0354920 1.0000000
D 1
1 0.1283000 1.0000000
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.098454 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.128926 1.000000
D 1
1 0.514135 1.000000
S 1
1 0.0507000 1.0000000
P 1
1 0.0399000 1.0000000
D 1
1 0.1520000 1.0000000
HELIUM
S 9
1 0.077786 0.012425
2 0.161528 0.128251
3 0.335425 0.282221
4 0.696535 0.292427
5 1.446408 0.215025
6 3.003576 0.125450
7 6.237154 0.064912
8 12.951926 0.038892
9 26.895662 0.002531
S 1
1 0.321750 1.000000
P 8
1 0.228528 -0.000116
2 0.422019 2.116950
3 0.779333 -2.182954
4 1.439180 1.545850
5 2.657706 -0.879477
6 4.907934 0.469710
7 9.063386 -0.224631
8 16.737180 0.098422
S 1
1 0.0725500 1.0000000
P 1
1 0.2473000 1.0000000

988
data/basis/avqz-bfd Normal file
View File

@ -0,0 +1,988 @@
LITHIUM
S 9
1 0.010125 0.007841
2 0.023437 0.258118
3 0.054251 0.423307
4 0.125581 0.167825
5 0.290697 -0.068332
6 0.672909 -0.119269
7 1.557659 0.007736
8 3.605689 0.003630
9 8.346494 -0.000646
S 1
1 0.024834 1.000000
S 1
1 0.109770 1.000000
S 1
1 0.519693 1.000000
P 9
1 0.018300 -0.005906
2 0.031699 -0.031422
3 0.054908 -0.043628
4 0.095111 -0.016781
5 0.164751 -0.078594
6 0.285379 0.015562
7 0.494330 -0.030830
8 0.856273 0.006185
9 1.483225 -0.008621
P 1
1 0.070662 1.000000
P 1
1 0.115823 1.000000
P 1
1 0.207505 1.000000
D 1
1 0.029817 1.000000
D 1
1 0.089353 1.000000
D 1
1 0.214990 1.000000
F 1
1 0.099930 1.000000
F 1
1 0.240323 1.000000
G 1
1 0.199570 1.000000
S 1
1 0.0063600 1.0000000
P 1
1 0.0075600 1.0000000
D 1
1 0.0266000 1.0000000
F 1
1 0.0552000 1.0000000
G 1
1 0.1050000 1.0000000
NEON
S 9
1 0.205835 0.057514
2 0.391384 0.215776
3 0.744196 0.374799
4 1.415048 0.326313
5 2.690638 0.166383
6 5.116103 -0.039149
7 9.727994 -0.085909
8 18.497256 0.006816
9 35.171534 0.000206
S 1
1 0.399186 1.000000
S 1
1 1.658402 1.000000
S 1
1 2.261159 1.000000
P 9
1 0.121772 0.029943
2 0.238248 0.114200
3 0.466136 0.219618
4 0.912002 0.268864
5 1.784344 0.256932
6 3.491095 0.191378
7 6.830378 0.112176
8 13.363732 0.063317
9 26.146332 0.008057
P 1
1 0.245215 1.000000
P 1
1 0.757342 1.000000
P 1
1 1.938376 1.000000
D 1
1 0.738131 1.000000
D 1
1 2.188751 1.000000
D 1
1 6.170224 1.000000
F 1
1 1.589986 1.000000
F 1
1 4.849402 1.000000
G 1
1 3.228793 1.000000
S 1
1 0.1054000 1.0000000
P 1
1 0.0817800 1.0000000
D 1
1 0.2730000 1.0000000
F 1
1 0.6890000 1.0000000
G 1
1 1.2240000 1.0000000
BORON
S 9
1 0.040569 0.032031
2 0.081044 0.243317
3 0.161898 0.434636
4 0.323418 0.329581
5 0.646080 0.111875
6 1.290648 -0.078699
7 2.578276 -0.098781
8 5.150520 0.016164
9 10.288990 -0.000016
S 1
1 0.082968 1.000000
S 1
1 0.305133 1.000000
S 1
1 0.422217 1.000000
P 9
1 0.029207 0.019909
2 0.058408 0.141775
3 0.116803 0.294463
4 0.233582 0.309028
5 0.467115 0.236378
6 0.934132 0.131317
7 1.868068 0.066454
8 3.735743 0.021248
9 7.470701 0.002837
P 1
1 0.066445 1.000000
P 1
1 0.196614 1.000000
P 1
1 0.447031 1.000000
D 1
1 0.149100 1.000000
D 1
1 0.410733 1.000000
D 1
1 1.142614 1.000000
F 1
1 0.315902 1.000000
F 1
1 0.870011 1.000000
G 1
1 0.710746 1.000000
S 1
1 0.0272100 1.0000000
P 1
1 0.0187800 1.0000000
D 1
1 0.0466000 1.0000000
F 1
1 0.1130000 1.0000000
G 1
1 0.2730000 1.0000000
ALUMINUM
S 9
1 0.045518 0.206193
2 0.100308 0.559887
3 0.221051 0.407852
4 0.487132 -0.041098
5 1.073500 -0.238652
6 2.365686 0.038132
7 5.213294 -0.003935
8 11.488606 0.000470
9 25.317597 -0.000014
S 1
1 0.058688 1.000000
S 1
1 0.150215 1.000000
S 1
1 0.324193 1.000000
P 9
1 0.014848 0.009932
2 0.030967 0.160212
3 0.064586 0.389171
4 0.134700 0.373235
5 0.280932 0.195800
6 0.585913 0.022947
7 1.221985 -0.053293
8 2.548578 0.004846
9 5.315330 -0.000726
P 1
1 0.034866 1.000000
P 1
1 0.403929 1.000000
P 1
1 0.084117 1.000000
D 1
1 0.092392 1.000000
D 1
1 0.245212 1.000000
D 1
1 0.726318 1.000000
F 1
1 0.160909 1.000000
F 1
1 0.409285 1.000000
G 1
1 0.352027 1.000000
S 1
1 0.0183000 1.0000000
P 1
1 0.0121000 1.0000000
D 1
1 0.0282000 1.0000000
F 1
1 0.0582000 1.0000000
G 1
1 0.1530000 1.0000000
MAGNESIUM
S 9
1 0.030975 0.165290
2 0.062959 0.506272
3 0.127970 0.333197
4 0.260111 0.057482
5 0.528700 -0.137614
6 1.074630 -0.135378
7 2.184285 0.048310
8 4.439759 -0.005312
9 9.024217 0.000465
S 1
1 0.023378 1.000000
S 1
1 0.188141 1.000000
S 1
1 0.616205 1.000000
P 9
1 0.047055 1.502038
2 0.083253 -1.433944
3 0.147298 1.318987
4 0.260611 -0.741124
5 0.461094 0.436300
6 0.815803 -0.243798
7 1.443383 0.086774
8 2.553745 -0.028677
9 4.518286 0.006085
P 1
1 0.089167 1.000000
P 1
1 0.209210 1.000000
P 1
1 0.846859 1.000000
D 1
1 0.095526 1.000000
D 1
1 0.734089 1.000000
D 1
1 0.233222 1.000000
F 1
1 0.127025 1.000000
F 1
1 0.304907 1.000000
G 1
1 0.192272 1.000000
S 1
1 0.0123900 1.0000000
P 1
1 0.0070600 1.0000000
D 1
1 0.0382000 1.0000000
F 1
1 0.0700000 1.0000000
G 1
1 0.1480000 1.0000000
NITROGEN
S 9
1 0.098869 0.067266
2 0.211443 0.334290
3 0.452197 0.454257
4 0.967080 0.267861
5 2.068221 0.000248
6 4.423150 -0.132606
7 9.459462 0.014437
8 20.230246 0.000359
9 43.264919 -0.000094
S 1
1 0.135764 1.000000
S 1
1 0.310826 1.000000
S 1
1 1.625001 1.000000
P 9
1 0.073234 0.035758
2 0.145867 0.153945
3 0.290535 0.277656
4 0.578683 0.297676
5 1.152612 0.234403
6 2.295756 0.140321
7 4.572652 0.067219
8 9.107739 0.031594
9 18.140657 0.003301
P 1
1 0.140736 1.000000
P 1
1 0.413103 1.000000
P 1
1 1.020750 1.000000
D 1
1 0.346233 1.000000
D 1
1 1.009895 1.000000
D 1
1 3.028459 1.000000
F 1
1 0.691129 1.000000
F 1
1 2.024747 1.000000
G 1
1 1.357512 1.000000
S 1
1 0.0546400 1.0000000
P 1
1 0.0440200 1.0000000
D 1
1 0.1110000 1.0000000
F 1
1 0.2450000 1.0000000
G 1
1 0.5590000 1.0000000
FLUORINE
S 9
1 0.172723 0.070240
2 0.364875 0.311088
3 0.770795 0.444675
4 1.628295 0.287011
5 3.439757 0.018759
6 7.266451 -0.128608
7 15.350300 0.009104
8 32.427348 0.000810
9 68.502433 -0.000133
S 1
1 0.294345 1.000000
S 1
1 1.048013 1.000000
S 1
1 1.705653 1.000000
P 9
1 0.101001 0.035321
2 0.204414 0.136924
3 0.413707 0.249353
4 0.837289 0.286620
5 1.694565 0.254541
6 3.429580 0.169572
7 6.941026 0.088542
8 14.047737 0.039843
9 28.430799 0.003378
P 1
1 0.205806 1.000000
P 1
1 0.647240 1.000000
P 1
1 1.650688 1.000000
D 1
1 0.587354 1.000000
D 1
1 1.724392 1.000000
D 1
1 4.998085 1.000000
F 1
1 1.178147 1.000000
F 1
1 3.694285 1.000000
G 1
1 2.406583 1.000000
S 1
1 0.0859400 1.0000000
P 1
1 0.0656800 1.0000000
D 1
1 0.2070000 1.0000000
F 1
1 0.4600000 1.0000000
G 1
1 0.9240000 1.0000000
CHLORINE
S 9
1 0.119944 0.148917
2 0.257348 0.503616
3 0.552157 0.523995
4 1.184691 0.013612
5 2.541836 -0.328846
6 5.453681 0.056309
7 11.701243 -0.001301
8 25.105812 -0.000294
9 53.866226 0.000076
S 1
1 0.161594 1.000000
S 1
1 0.440111 1.000000
S 1
1 0.848928 1.000000
P 9
1 0.074374 0.084925
2 0.155084 0.270658
3 0.323378 0.396022
4 0.674303 0.324325
5 1.406043 0.100661
6 2.931855 -0.069802
7 6.113450 -0.000951
8 12.747651 0.001501
9 26.581165 -0.000249
P 1
1 0.111309 1.000000
P 1
1 1.286881 1.000000
P 1
1 0.289403 1.000000
D 1
1 0.253063 1.000000
D 1
1 0.642589 1.000000
D 1
1 1.654717 1.000000
F 1
1 0.448175 1.000000
F 1
1 1.189807 1.000000
G 1
1 0.848307 1.000000
S 1
1 0.0519000 1.0000000
P 1
1 0.0376000 1.0000000
D 1
1 0.0952000 1.0000000
F 1
1 0.2170000 1.0000000
G 1
1 0.3780000 1.0000000
CARBON
S 9
1 0.051344 0.013991
2 0.102619 0.169852
3 0.205100 0.397529
4 0.409924 0.380369
5 0.819297 0.180113
6 1.637494 -0.033512
7 3.272791 -0.121499
8 6.541187 0.015176
9 13.073594 -0.000705
S 1
1 0.109576 1.000000
S 1
1 0.846879 1.000000
S 1
1 0.269659 1.000000
P 9
1 0.029281 0.001787
2 0.058547 0.050426
3 0.117063 0.191634
4 0.234064 0.302667
5 0.468003 0.289868
6 0.935757 0.210979
7 1.871016 0.112024
8 3.741035 0.054425
9 7.480076 0.021931
P 1
1 0.105389 1.000000
P 1
1 0.313254 1.000000
P 1
1 0.804681 1.000000
D 1
1 0.240171 1.000000
D 1
1 0.684884 1.000000
D 1
1 2.013760 1.000000
F 1
1 0.457302 1.000000
F 1
1 1.324930 1.000000
G 1
1 1.034180 1.000000
S 1
1 0.0414500 1.0000000
P 1
1 0.0321800 1.0000000
D 1
1 0.0766000 1.0000000
F 1
1 0.1870000 1.0000000
G 1
1 0.4240000 1.0000000
OXYGEN
S 9
1 0.125346 0.055741
2 0.268022 0.304848
3 0.573098 0.453752
4 1.225429 0.295926
5 2.620277 0.019567
6 5.602818 -0.128627
7 11.980245 0.012024
8 25.616801 0.000407
9 54.775216 -0.000076
S 1
1 0.224380 1.000000
S 1
1 0.843157 1.000000
S 1
1 1.351771 1.000000
P 9
1 0.083598 0.044958
2 0.167017 0.150175
3 0.333673 0.255999
4 0.666627 0.281879
5 1.331816 0.242835
6 2.660761 0.161134
7 5.315785 0.082308
8 10.620108 0.039899
9 21.217318 0.004679
P 1
1 0.148562 1.000000
P 1
1 0.452364 1.000000
P 1
1 1.106737 1.000000
D 1
1 0.455711 1.000000
D 1
1 1.344331 1.000000
D 1
1 4.008867 1.000000
F 1
1 0.876289 1.000000
F 1
1 2.763115 1.000000
G 1
1 1.759081 1.000000
S 1
1 0.0695900 1.0000000
P 1
1 0.0534800 1.0000000
D 1
1 0.1540000 1.0000000
F 1
1 0.3240000 1.0000000
G 1
1 0.7140000 1.0000000
HYDROGEN
S 9
1 0.013000 0.000706
2 0.029900 -0.002119
3 0.068770 0.057693
4 0.158170 0.230695
5 0.363792 0.277612
6 0.836721 0.169833
7 1.924458 0.097443
8 4.426254 0.029966
9 10.180385 -0.000452
S 1
1 0.120599 1.000000
S 1
1 0.404783 1.000000
S 1
1 0.715129 1.000000
P 9
1 0.003000 0.001242
2 0.007800 -0.000913
3 0.020281 -0.000054
4 0.052730 -0.000238
5 0.137097 -0.011530
6 0.356451 -0.018235
7 0.926774 -0.013929
8 2.409612 -0.009395
9 6.264991 -0.000347
P 1
1 0.774536 1.000000
P 1
1 0.263038 1.000000
D 1
1 2.315883 1.000000
D 1
1 0.636656 1.000000
F 1
1 1.130819 1.000000
S 1
1 0.0236300 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 0.3600000 1.0000000
PHOSPHORUS
S 9
1 0.074718 0.140225
2 0.160834 0.506746
3 0.346202 0.499893
4 0.745215 0.037301
5 1.604109 -0.284591
6 3.452917 0.024766
7 7.432561 0.001798
8 15.998924 -0.000314
9 34.438408 0.000088
S 1
1 0.098851 1.000000
S 1
1 0.255593 1.000000
S 1
1 0.546057 1.000000
P 9
1 0.050242 0.072095
2 0.102391 0.278735
3 0.208669 0.411034
4 0.425256 0.304724
5 0.866651 0.091727
6 1.766191 -0.057060
7 3.599410 -0.005103
8 7.335418 0.000328
9 14.949217 -0.000046
P 1
1 0.074522 1.000000
P 1
1 0.764539 1.000000
P 1
1 0.182211 1.000000
D 1
1 0.186505 1.000000
D 1
1 0.502400 1.000000
D 1
1 1.576445 1.000000
F 1
1 0.280702 1.000000
F 1
1 0.719161 1.000000
G 1
1 0.599144 1.000000
S 1
1 0.0354000 1.0000000
P 1
1 0.0272000 1.0000000
D 1
1 0.0594000 1.0000000
F 1
1 0.1090000 1.0000000
G 1
1 0.2500000 1.0000000
SILICON
S 9
1 0.059887 0.167492
2 0.130108 0.532550
3 0.282668 0.464290
4 0.614115 -0.002322
5 1.334205 -0.268234
6 2.898645 0.031921
7 6.297493 -0.000106
8 13.681707 -0.000145
9 29.724387 0.000067
S 1
1 0.079900 1.000000
S 1
1 0.206024 1.000000
S 1
1 0.435017 1.000000
P 9
1 0.036525 0.078761
2 0.076137 0.308331
3 0.158712 0.417773
4 0.330843 0.281676
5 0.689658 0.069876
6 1.437625 -0.056306
7 2.996797 0.000744
8 6.246966 -0.000259
9 13.022097 -0.000022
P 1
1 0.054575 1.000000
P 1
1 0.599112 1.000000
P 1
1 0.134681 1.000000
D 1
1 0.133118 1.000000
D 1
1 0.350967 1.000000
D 1
1 1.063961 1.000000
F 1
1 0.211319 1.000000
F 1
1 0.535932 1.000000
G 1
1 0.465365 1.000000
S 1
1 0.0275000 1.0000000
P 1
1 0.0200000 1.0000000
D 1
1 0.0435000 1.0000000
F 1
1 0.0846000 1.0000000
G 1
1 0.2120000 1.0000000
ARGON
S 9
1 0.147347 0.155473
2 0.312164 0.494617
3 0.661339 0.526705
4 1.401090 0.021986
5 2.968301 -0.338533
6 6.288539 0.056023
7 13.322677 -0.000115
8 28.224956 -0.000595
9 59.796402 0.000127
S 1
1 0.196024 1.000000
S 1
1 0.540061 1.000000
S 1
1 1.020348 1.000000
P 9
1 0.090580 0.079101
2 0.188085 0.260718
3 0.390548 0.395065
4 0.810953 0.334954
5 1.683902 0.107462
6 3.496535 -0.073657
7 7.260371 -0.001407
8 15.075781 0.001710
9 31.304069 -0.000275
P 1
1 0.140701 1.000000
P 1
1 1.604300 1.000000
P 1
1 0.367738 1.000000
D 1
1 0.304103 1.000000
D 1
1 0.760464 1.000000
D 1
1 1.900944 1.000000
F 1
1 0.583628 1.000000
F 1
1 1.480507 1.000000
G 1
1 1.030824 1.000000
S 1
1 0.0610000 1.0000000
P 1
1 0.0435000 1.0000000
D 1
1 0.1160000 1.0000000
F 1
1 0.2940000 1.0000000
G 1
1 0.4590000 1.0000000
SODIUM
S 9
1 0.013061 0.200118
2 0.030041 0.467652
3 0.069092 0.227738
4 0.158908 -0.061581
5 0.365481 -0.137533
6 0.840589 0.003323
7 1.933315 0.003741
8 4.446533 -0.001117
9 10.226816 0.000244
S 1
1 0.064915 1.000000
S 1
1 1.134458 1.000000
S 1
1 0.771046 1.000000
P 9
1 0.002593 -0.002840
2 0.006741 0.005340
3 0.017525 -0.025936
4 0.045563 -0.053466
5 0.118461 -0.053691
6 0.307987 0.014439
7 0.800738 0.006199
8 2.081847 -0.001026
9 5.412617 0.000168
P 1
1 0.059662 1.000000
P 1
1 0.096714 1.000000
P 1
1 0.552976 1.000000
D 1
1 0.046917 1.000000
D 1
1 0.813868 1.000000
D 1
1 0.127780 1.000000
F 1
1 0.129992 1.000000
F 1
1 0.626429 1.000000
G 1
1 0.588778 1.000000
S 1
1 0.0050300 1.0000000
P 1
1 0.0077200 1.0000000
D 1
1 0.0210000 1.0000000
F 1
1 0.0453000 1.0000000
G 1
1 0.0866000 1.0000000
BERYLLIUM
S 9
1 0.030068 0.025105
2 0.054002 0.178890
3 0.096986 0.263939
4 0.174186 0.435946
5 0.312836 -0.008188
6 0.561850 0.049509
7 1.009077 -0.114576
8 1.812290 -0.067207
9 3.254852 0.017250
S 1
1 0.012287 1.000000
S 1
1 0.175341 1.000000
S 1
1 1.244398 1.000000
P 9
1 0.015064 0.735052
2 0.028584 -0.476214
3 0.054236 0.564806
4 0.102911 -0.108575
5 0.195269 0.233862
6 0.370513 -0.009003
7 0.703030 0.067510
8 1.333967 -0.002868
9 2.531139 0.017869
P 1
1 0.317061 1.000000
P 1
1 1.585739 1.000000
P 1
1 0.108346 1.000000
D 1
1 0.125228 1.000000
D 1
1 0.801065 1.000000
D 1
1 0.301656 1.000000
F 1
1 0.153439 1.000000
F 1
1 0.377536 1.000000
G 1
1 0.338801 1.000000
S 1
1 0.0143900 1.0000000
P 1
1 0.0065000 1.0000000
D 1
1 0.0554000 1.0000000
F 1
1 0.0930000 1.0000000
G 1
1 0.1834000 1.0000000
SULFUR
S 9
1 0.095120 0.140074
2 0.202385 0.490942
3 0.430611 0.515297
4 0.916203 0.050320
5 1.949388 -0.298908
6 4.147674 0.019827
7 8.824926 0.007266
8 18.776623 -0.001602
9 39.950656 0.000271
S 1
1 0.123759 1.000000
S 1
1 0.315587 1.000000
S 1
1 0.651905 1.000000
P 9
1 0.057087 0.081938
2 0.115901 0.251826
3 0.235305 0.376344
4 0.477723 0.320902
5 0.969889 0.143779
6 1.969099 -0.045543
7 3.997726 -0.017191
8 8.116307 0.002580
9 16.477979 -0.000222
P 1
1 0.078717 1.000000
P 1
1 0.202707 1.000000
P 1
1 0.301333 1.000000
D 1
1 0.215701 1.000000
D 1
1 0.560638 1.000000
D 1
1 1.588204 1.000000
F 1
1 0.356554 1.000000
F 1
1 0.961826 1.000000
G 1
1 0.694803 1.000000
S 1
1 0.0428000 1.0000000
P 1
1 0.0317000 1.0000000
D 1
1 0.0748000 1.0000000
F 1
1 0.1400000 1.0000000
G 1
1 0.2970000 1.0000000
HELIUM
S 9
1 0.077786 0.012425
2 0.161528 0.128251
3 0.335425 0.282221
4 0.696535 0.292427
5 1.446408 0.215025
6 3.003576 0.125450
7 6.237154 0.064912
8 12.951926 0.038892
9 26.895662 0.002531
S 1
1 0.937228 1.000000
S 1
1 1.223567 1.000000
S 1
1 0.229163 1.000000
P 8
1 0.228528 -0.000116
2 0.422019 2.116950
3 0.779333 -2.182954
4 1.439180 1.545850
5 2.657706 -0.879477
6 4.907934 0.469710
7 9.063386 -0.224631
8 16.737180 0.098422
P 1
1 3.888767 1.000000
P 1
1 1.015492 1.000000
D 1
1 0.939402 1.000000
D 1
1 3.054371 1.000000
F 1
1 1.021427 1.000000
S 1
1 0.0481900 1.0000000
P 1
1 0.1626000 1.0000000
D 1
1 0.3510000 1.0000000
F 1
1 0.6906000 1.0000000

1038
data/basis/avtz-bfd Normal file
View File

File diff suppressed because it is too large Load Diff

3
ocaml/TaskServer.ml
View File

@ -830,10 +830,11 @@ let run ~port =
let () = let () =
if debug_env then if debug_env then
begin begin
Printf.sprintf "q:%d r:%d n:%d : %s\n%!" Printf.sprintf "q:%d r:%d n:%d c:%d : %s\n%!"
(Queuing_system.number_of_queued program_state.queue) (Queuing_system.number_of_queued program_state.queue)
(Queuing_system.number_of_running program_state.queue) (Queuing_system.number_of_running program_state.queue)
(Queuing_system.number_of_tasks program_state.queue) (Queuing_system.number_of_tasks program_state.queue)
(Queuing_system.number_of_clients program_state.queue)
(Message.to_string message) (Message.to_string message)
|> debug |> debug
end end

13
ocaml/myocamlbuild.ml Normal file
View File

@ -0,0 +1,13 @@
open Ocamlbuild_plugin;;
open Command;;
dispatch begin function
| Before_rules ->
begin
end
| After_rules ->
begin
flag ["ocaml";"compile";"native";"gprof"] (S [ A "-p"]);
end
| _ -> ()
end

20
ocaml/qptypes_generator.ml
View File

@ -214,6 +214,26 @@ end = struct
| _ -> raise (Invalid_argument (\"Wrong IO type : \"^s)) | _ -> raise (Invalid_argument (\"Wrong IO type : \"^s))
end end
module Perturbation : sig
type t [@@deriving sexp]
val to_string : t -> string
val of_string : string -> t
end = struct
type t =
| EN
| Barycentric
[@@deriving sexp]
let to_string = function
| EN -> \"EN\"
| Barycentric -> \"Barycentric\"
let of_string s =
match (String.lowercase_ascii s) with
| \"en\" -> EN
| \"barycentric\" -> Barycentric
| _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))
end
" "

2
plugins/All_singles/H_apply.irp.f
View File

@ -1,5 +1,5 @@
use bitmasks use bitmasks
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import * from generate_h_apply import *
s = H_apply("just_1h_1p") s = H_apply("just_1h_1p")

2
plugins/CID/H_apply.irp.f
View File

@ -1,7 +1,7 @@
! Generates subroutine H_apply_cid ! Generates subroutine H_apply_cid
! ---------------------------------- ! ----------------------------------
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import H_apply from generate_h_apply import H_apply
H = H_apply("cid",do_double_exc=True,do_mono_exc=False) H = H_apply("cid",do_double_exc=True,do_mono_exc=False)
print H print H

4
plugins/CID_selected/H_apply.irp.f
View File

@ -1,5 +1,5 @@
use bitmasks use bitmasks
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import * from generate_h_apply import *
from perturbation import perturbations from perturbation import perturbations
@ -16,7 +16,7 @@ subroutine H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st
integer, intent(in) :: N_st integer, intent(in) :: N_st
double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from perturbation import perturbations from perturbation import perturbations
for perturbation in perturbations: for perturbation in perturbations:

2
plugins/CIS/H_apply.irp.f
View File

@ -1,7 +1,7 @@
! Generates subroutine H_apply_cisd ! Generates subroutine H_apply_cisd
! ---------------------------------- ! ----------------------------------
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import H_apply from generate_h_apply import H_apply
H = H_apply("cis",do_double_exc=False) H = H_apply("cis",do_double_exc=False)
print H print H

2
plugins/CISD/H_apply.irp.f
View File

@ -1,7 +1,7 @@
! Generates subroutine H_apply_cisd ! Generates subroutine H_apply_cisd
! ---------------------------------- ! ----------------------------------
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import H_apply from generate_h_apply import H_apply
H = H_apply("cisd") H = H_apply("cisd")
print H print H

2
plugins/CISD_SC2_selected/H_apply.irp.f
View File

@ -1,5 +1,5 @@
use bitmasks use bitmasks
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import * from generate_h_apply import *
from perturbation import perturbations from perturbation import perturbations

4
plugins/CISD_selected/H_apply.irp.f
View File

@ -1,5 +1,5 @@
use bitmasks use bitmasks
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import * from generate_h_apply import *
from perturbation import perturbations from perturbation import perturbations
@ -16,7 +16,7 @@ subroutine H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st
integer, intent(in) :: N_st integer, intent(in) :: N_st
double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) double precision, intent(inout):: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from perturbation import perturbations from perturbation import perturbations
for perturbation in perturbations: for perturbation in perturbations:

141
plugins/DavidsonDressed/diagonalize_CI.irp.f
View File

@ -55,66 +55,98 @@ END_PROVIDER
if (diag_algorithm == "Davidson") then if (diag_algorithm == "Davidson") then
allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
eigenvectors_s2(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)),&
eigenvalues(size(CI_electronic_energy_dressed,1)))
do j=1,min(N_states,N_det) do j=1,min(N_states,N_det)
do i=1,N_det do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j) CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
enddo enddo
enddo enddo
do mrcc_state=1,N_states call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
do j=mrcc_state,min(N_states,N_det) size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
do i=1,N_det N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
eigenvectors(i,j) = psi_coef(i,j)
enddo
enddo
call davidson_diag_HS2(psi_det,eigenvectors, eigenvectors_s2, &
size(eigenvectors,1), &
eigenvalues,N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,&
mrcc_state)
CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
enddo
do k=N_states+1,N_states_diag
CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k)
CI_electronic_energy_dressed(k) = eigenvalues(k)
enddo
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,& call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1)) N_states_diag,size(CI_eigenvectors_dressed,1))
deallocate (eigenvectors,eigenvalues)
else if (diag_algorithm == "Lapack") then else if (diag_algorithm == "Lapack") then
allocate (eigenvectors(size(H_matrix_dressed,1),N_det)) allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
allocate (eigenvalues(N_det)) allocate (eigenvalues(N_det))
do j=1,min(N_states,N_det)
do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j)
enddo
enddo
do mrcc_state=1,N_states
do j=mrcc_state,min(N_states,N_det)
do i=1,N_det
eigenvectors(i,j) = psi_coef(i,j)
enddo
enddo
call lapack_diag(eigenvalues,eigenvectors, & call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_dressed(1,1,mrcc_state),size(H_matrix_dressed,1),N_det) H_matrix_dressed,size(H_matrix_dressed,1),N_det)
CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state) CI_electronic_energy_dressed(:) = 0.d0
CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state) if (s2_eig) then
enddo i_state = 0
do k=N_states+1,N_states_diag allocate (s2_eigvalues(N_det))
CI_eigenvectors_dressed(1:N_det,k) = eigenvectors(1:N_det,k) allocate(index_good_state_array(N_det),good_state_array(N_det))
CI_electronic_energy_dressed(k) = eigenvalues(k) good_state_array = .False.
enddo
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
N_states_diag,size(CI_eigenvectors_dressed,1))
call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,&
N_det,size(eigenvectors,1))
do j=1,N_det
! Select at least n_states states with S^2 values closed to "expected_s2"
if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
i_state +=1
index_good_state_array(i_state) = j
good_state_array(j) = .True.
endif
if(i_state.eq.N_states) then
exit
endif
enddo
if(i_state .ne.0)then
! Fill the first "i_state" states that have a correct S^2 value
do j = 1, i_state
do i=1,N_det
CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j))
enddo
CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j))
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j))
enddo
i_other_state = 0
do j = 1, N_det
if(good_state_array(j))cycle
i_other_state +=1
if(i_state+i_other_state.gt.n_states_diag)then
exit
endif
do i=1,N_det
CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j)
CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state)
enddo
else
print*,''
print*,'!!!!!!!! WARNING !!!!!!!!!'
print*,' Within the ',N_det,'determinants selected'
print*,' and the ',N_states_diag,'states requested'
print*,' We did not find any state with S^2 values close to ',expected_s2
print*,' We will then set the first N_states eigenvectors of the H matrix'
print*,' as the CI_eigenvectors_dressed'
print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
print*,''
do j=1,min(N_states_diag,N_det)
do i=1,N_det
CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(j) = eigenvalues(j)
CI_eigenvectors_s2_dressed(j) = s2_eigvalues(j)
enddo
endif
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues)
else
call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,&
min(N_det,N_states_diag),size(eigenvectors,1))
! Select the "N_states_diag" states of lowest energy
do j=1,min(N_det,N_states_diag)
do i=1,N_det
CI_eigenvectors_dressed(i,j) = eigenvectors(i,j)
enddo
CI_electronic_energy_dressed(j) = eigenvalues(j)
enddo
endif
deallocate(eigenvectors,eigenvalues) deallocate(eigenvectors,eigenvalues)
endif endif
@ -137,24 +169,23 @@ end
BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ] BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Dressed H with Delta_ij ! Dressed H with Delta_ij
END_DOC END_DOC
integer :: i, j, ii,jj, dressing_state integer :: i, j, k
do dressing_state = 1,N_states
h_matrix_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det)
do k=1,N_states
do j=1,N_det do j=1,N_det
do i=1,N_det do i=1,N_det
h_matrix_dressed(i,j,dressing_state) = h_matrix_all_dets(i,j) h_matrix_dressed(i,j) = h_matrix_dressed(i,j) + &
0.5d0 * (dressing_column_h(i,k) * psi_coef(j,k) + &
dressing_column_h(j,k) * psi_coef(i,k))
enddo enddo
enddo enddo
i = dressed_column_idx(dressing_state)
do j = 1, N_det
h_matrix_dressed(i,j,dressing_state) += dressing_column_h(j,dressing_state)
h_matrix_dressed(j,i,dressing_state) += dressing_column_h(j,dressing_state)
enddo
h_matrix_dressed(i,i,dressing_state) -= dressing_column_h(i,dressing_state)
enddo enddo
END_PROVIDER END_PROVIDER

2
plugins/FOBOCI/H_apply.irp.f
View File

@ -1,5 +1,5 @@
use bitmasks use bitmasks
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import * from generate_h_apply import *
s = H_apply("just_1h_1p") s = H_apply("just_1h_1p")

2
plugins/Full_CI/H_apply.irp.f
View File

@ -1,5 +1,5 @@
use bitmasks use bitmasks
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import * from generate_h_apply import *
s = H_apply("FCI") s = H_apply("FCI")

9
plugins/Full_CI_ZMQ/energy.irp.f
View File

@ -12,14 +12,21 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
! E0 in the denominator of the PT2 ! E0 in the denominator of the PT2
END_DOC END_DOC
if (initialize_pt2_E0_denominator) then if (initialize_pt2_E0_denominator) then
if (h0_type == "EN") then
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
else if (h0_type == "Barycentric") then
pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
else
print *, h0_type, ' not implemented'
stop
endif
! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1)) ! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1))
! pt2_E0_denominator(1) -= nuclear_repulsion ! pt2_E0_denominator(1) -= nuclear_repulsion
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion ! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator') call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
else else
pt2_E0_denominator = -huge(1.d0) pt2_E0_denominator = -huge(1.d0)
endif endif
END_PROVIDER END_PROVIDER

10
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -343,6 +343,7 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
endif endif
end if end if
end do pullLoop end do pullLoop
!<<<<<<< HEAD
if(tooth == comb_teeth+1) then if(tooth == comb_teeth+1) then
pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:)) pt2(pt2_stoch_istate) = sum(pt2_detail(pt2_stoch_istate,:))
@ -356,6 +357,15 @@ subroutine pt2_collector(zmq_socket_pull, E, b, tbc, comb, Ncomb, computed, pt2_
error(pt2_stoch_istate) = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2)) error(pt2_stoch_istate) = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2))
end if end if
!=======
!
! E0 = sum(pt2_detail(pt2_stoch_istate,:first_det_of_teeth(tooth)-1))
! prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1))
! prop = prop * pt2_weight_inv(first_det_of_teeth(tooth))
! E0 += pt2_detail(pt2_stoch_istate,first_det_of_teeth(tooth)) * prop
! pt2(pt2_stoch_istate) = E0 + (sumabove(tooth) / Nabove(tooth))
!
!>>>>>>> master
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call sort_selection_buffer(b) call sort_selection_buffer(b)
end subroutine end subroutine

2
plugins/MP2/H_apply.irp.f
View File

@ -1,5 +1,5 @@
use bitmasks use bitmasks
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import * from generate_h_apply import *
from perturbation import perturbations from perturbation import perturbations

2
plugins/MRCC_Utils/H_apply.irp.f
View File

@ -1,5 +1,5 @@
use bitmasks use bitmasks
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import * from generate_h_apply import *
s = H_apply("mrcc") s = H_apply("mrcc")

2
plugins/MRPT_Utils/H_apply.irp.f
View File

@ -1,5 +1,5 @@
use bitmasks use bitmasks
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import * from generate_h_apply import *
s = H_apply("mrpt") s = H_apply("mrpt")

5
plugins/Perturbation/EZFIO.cfg
View File

@ -62,4 +62,9 @@ doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1. default: 1.
[h0_type]
type: Perturbation
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
interface: ezfio,provider,ocaml
default: EN

2
plugins/Perturbation/perturbation.irp.f
View File

@ -1,4 +1,4 @@
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
from perturbation import perturbations from perturbation import perturbations
import os import os

2
plugins/Perturbation/perturbation.template.f
View File

@ -1,4 +1,4 @@
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
import perturbation import perturbation
END_SHELL END_SHELL

43
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/python #!/usr/bin/env python2
print "#QP -> QMCPACK" print "#QP -> QMCPACK"
@ -333,11 +333,14 @@ if do_pseudo:
# |_/ (/_ |_ # |_/ (/_ |_
# #
psi_coef = ezfio.get_determinants_psi_coef() psi_coef = ezfio.get_determinants_psi_coef()
psi_det = ezfio.get_determinants_psi_det() psi_det = ezfio.get_determinants_psi_det()
bit_kind = ezfio.get_determinants_bit_kind() bit_kind = ezfio.get_determinants_bit_kind()
nexcitedstate = ezfio.get_determinants_n_states()
print "" print ""
print "BEGIN_DET" print "BEGIN_DET"
print "" print ""
@ -349,7 +352,11 @@ if "QP_STATE" in os.environ:
state = int(os.environ["QP_STATE"])-1 state = int(os.environ["QP_STATE"])-1
else: else:
state = 0 state = 0
psi_coef = psi_coef[state]
psi_coef_small = psi_coef[state]
encode = 8*bit_kind encode = 8*bit_kind
@ -359,11 +366,35 @@ def bindigits(n, bits):
decode = lambda det: ''.join(bindigits(i,encode)[::-1] for i in det)[:mo_num] decode = lambda det: ''.join(bindigits(i,encode)[::-1] for i in det)[:mo_num]
for coef, (det_a, det_b) in zip(psi_coef, psi_det): MultiDetAlpha = []
MultiDetBeta = []
for coef, (det_a, det_b) in zip(psi_coef_small, psi_det):
print coef print coef
print decode(det_a) MyDetA=decode(det_a)
print decode(det_b) MyDetB=decode(det_b)
print MyDetA
print MyDetB
print '' print ''
MultiDetAlpha.append( det_a )
MultiDetBeta.append( det_b )
print "END_DET" print "END_DET"
import h5py
H5_qmcpack=h5py.File('MultiDet.h5','w')
groupMultiDet=H5_qmcpack.create_group("MultiDet")
groupMultiDet.create_dataset("NbDet",(1,),dtype="f8",data=len(psi_coef_small))
groupMultiDet.create_dataset("Coeff",(len(psi_coef_small),),dtype="f8",data=psi_coef)
groupMultiDet.create_dataset("nstate",(1,),dtype="i4",data=len(MyDetA))
groupMultiDet.create_dataset("nexcitedstate",(1,),dtype="i4",data=nexcitedstate)
groupMultiDet.create_dataset("Nbits",(1,),dtype="i4",data=len(det_a))
print "temp=",MultiDetAlpha[0]
mylen="S"+str(len(MyDetA))
groupMultiDet.create_dataset("CI_Alpha",(len(psi_coef_small),len(det_a)),dtype='i8',data=MultiDetAlpha)
mylen="S"+str(len(MyDetB))
groupMultiDet.create_dataset("CI_Beta",(len(psi_coef_small),len(det_b)),dtype='i8',data=MultiDetBeta)
H5_qmcpack.close()

8
plugins/analyze_wf/occupation.irp.f
View File

@ -8,13 +8,17 @@ subroutine get_occupation_from_dets(istate,occupation)
integer :: i,j, ispin integer :: i,j, ispin
integer :: list(N_int*bit_kind_size,2) integer :: list(N_int*bit_kind_size,2)
integer :: n_elements(2) integer :: n_elements(2)
double precision :: c double precision :: c, norm_2
ASSERT (istate > 0) ASSERT (istate > 0)
ASSERT (istate <= N_states) ASSERT (istate <= N_states)
occupation = 0.d0 occupation = 0.d0
double precision, external :: u_dot_u
norm_2 = 1.d0/u_dot_u(psi_coef(1,istate),N_det)
do i=1,N_det do i=1,N_det
c = psi_coef(i,istate)*psi_coef(i,istate) c = psi_coef(i,istate)*psi_coef(i,istate)*norm_2
call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int) call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int)
do ispin=1,2 do ispin=1,2
do j=1,n_elements(ispin) do j=1,n_elements(ispin)

2
plugins/dress_zmq/dress_general.irp.f
View File

@ -1,5 +1,3 @@
subroutine run_dressing(N_st,energy) subroutine run_dressing(N_st,energy)
implicit none implicit none

13
plugins/dress_zmq/dress_stoch_routines.irp.f
View File

@ -4,7 +4,7 @@ BEGIN_PROVIDER [ integer, fragment_first ]
END_PROVIDER END_PROVIDER
subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error) subroutine ZMQ_dress(E, dress, delta_out, delta_s2_out, relative_error)
use f77_zmq use f77_zmq
implicit none implicit none
@ -15,9 +15,11 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
integer, external :: omp_get_thread_num integer, external :: omp_get_thread_num
double precision, intent(in) :: E(N_states), relative_error double precision, intent(in) :: E(N_states), relative_error
double precision, intent(out) :: dress(N_states) double precision, intent(out) :: dress(N_states)
double precision, intent(out) :: delta(N_states, N_det) double precision, intent(out) :: delta_out(N_states, N_det)
double precision, intent(out) :: delta_s2(N_states, N_det) double precision, intent(out) :: delta_s2_out(N_states, N_det)
double precision, allocatable :: delta(:,:)
double precision, allocatable :: delta_s2(:,:)
integer :: i, j, k, Ncp integer :: i, j, k, Ncp
@ -29,6 +31,7 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
task(:) = CHAR(0) task(:) = CHAR(0)
temp(:) = CHAR(0) temp(:) = CHAR(0)
allocate(delta(N_states,N_det), delta_s2(N_det,N_states))
state_average_weight_save(:) = state_average_weight(:) state_average_weight_save(:) = state_average_weight(:)
do dress_stoch_istate=1,N_states do dress_stoch_istate=1,N_states
SOFT_TOUCH dress_stoch_istate SOFT_TOUCH dress_stoch_istate
@ -141,6 +144,8 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
! call dress_slave_inproc(i) ! call dress_slave_inproc(i)
!endif !endif
!!$OMP END PARALLEL !!$OMP END PARALLEL
delta_out(dress_stoch_istate,1:N_det) = delta(dress_stoch_istate,1:N_det)
delta_s2_out(dress_stoch_istate,1:N_det) = delta_s2_out(dress_stoch_istate,1:N_det)
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress') call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'dress')
print *, '========== ================= ================= =================' print *, '========== ================= ================= ================='
@ -148,6 +153,7 @@ subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
FREE dress_stoch_istate FREE dress_stoch_istate
state_average_weight(:) = state_average_weight_save(:) state_average_weight(:) = state_average_weight_save(:)
TOUCH state_average_weight TOUCH state_average_weight
deallocate(delta,delta_s2)
end subroutine end subroutine
@ -289,7 +295,6 @@ subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2,
E0 = E0 + dress_detail(istate, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp))) E0 = E0 + dress_detail(istate, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
end if end if
print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, '' print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. cur_cp == N_cp) then if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. cur_cp == N_cp) then
! Termination ! Termination

20
plugins/dress_zmq/dressing_vector.irp.f
View File

@ -3,7 +3,7 @@
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ] &BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Null dressing vectors ! \Delta_{state-specific}. \Psi
END_DOC END_DOC
integer :: i,ii,k,j, l integer :: i,ii,k,j, l
@ -14,18 +14,16 @@
dressing_column_s(:,:) = 0.d0 dressing_column_s(:,:) = 0.d0
do k=1,N_states do k=1,N_states
l = dressed_column_idx(k)
f = 1.d0/psi_coef(l,k)
do j = 1, n_det do j = 1, n_det
dressing_column_h(j,k) = delta_ij(k,j,1) * f dressing_column_h(j,k) = delta_ij(k,j,1)
dressing_column_s(j,k) = delta_ij(k,j,2) * f dressing_column_s(j,k) = delta_ij(k,j,2)
enddo enddo
tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det) & ! tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det) &
- dressing_column_h(l,k) * psi_coef(l,k) ! - dressing_column_h(l,k) * psi_coef(l,k)
dressing_column_h(l,k) -= tmp * f ! dressing_column_h(l,k) -= tmp * f
tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det) & ! tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det) &
- dressing_column_s(l,k) * psi_coef(l,k) ! - dressing_column_s(l,k) * psi_coef(l,k)
dressing_column_s(l,k) -= tmp * f ! dressing_column_s(l,k) -= tmp * f
enddo enddo
END_PROVIDER END_PROVIDER

1
plugins/pyscf/NEEDED_CHILDREN_MODULES Normal file
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@ -0,0 +1 @@

137
plugins/pyscf/PyscfToQp.py Normal file
View File

@ -0,0 +1,137 @@
import numpy,re,sys
def pyscf2QP(cell,mf, kpts=[], int_threshold = 1E-15):
# The integral will be not printed in they are bellow that
PBC=False
ComputeMode= re.split('[. ]', str(mf))
print 'ComputeMode=',ComputeMode
for n in ComputeMode:
if n in ("UHF","KUHF","UKS"):
sys.exit('Unrestricted calculation unsupported in Quantum Package')
if n == "pbc":
PBC=True
if PBC and len(kpts) == 0:
sys.exit("ERROR (read!): You need to specify explicit the list of K-point (including gamma)")
print 'Performing PBC?:',PBC
if PBC:
from pyscf.pbc import ao2mo
from pyscf.pbc import tools
else:
from pyscf import ao2mo
natom = len(cell.atom_coords())
print 'n_atom', natom
print 'num_elec', cell.nelectron
print 'nucl_num', len(cell.atom_coords())
print ''
mo_coeff = mf.mo_coeff # List of mo_coeff for each k-point
if not PBC:
nmo = mo_coeff.shape[1]
else:
nmo = mo_coeff[0].shape[1]
# Wrote all the parameter need to creat a dummy EZFIO folder who will containt the integral after.
# More an implentation detail than a real thing
with open('param','w') as f:
f.write(' '.join(map(str,(cell.nelectron, nmo, natom))))
# _
# |\ | _ | _ _. ._ |_) _ ._ | _ o _ ._
# | \| |_| (_ | (/_ (_| | | \ (/_ |_) |_| | _> | (_) | |
# |
print 'mf, cell', mf.energy_nuc(), cell.energy_nuc()
shift = tools.pbc.madelung(cell, numpy.zeros(3))*cell.nelectron * -.5 if PBC else 0
e_nuc = cell.energy_nuc() + shift
print 'nucl_repul', e_nuc
with open('e_nuc','w') as f:
f.write(str(e_nuc))
from itertools import product
# ___
# | ._ _|_ _ _ ._ _. | _ |\/| _ ._ _
# _|_ | | |_ (/_ (_| | (_| | _> | | (_) | | (_)
# _|
if PBC:
h_ao = ('kinetic', mf.get_hcore(kpts=kpts) ) # Give only one k point ?
dummy_ao = ('nuclear', numpy.zeros( (len(kpts),nmo,nmo), dtype=numpy.float ))
else:
h_ao = ('kinetic', mf.get_hcore() )
dummy_ao = ('nuclear', numpy.zeros( (nmo,nmo), dtype=numpy.float ))
def gen_mono_MO(mo_coeff,l_int,shift=0):
# 2Id transfortion Transformation. For now we handle only one or zero K point.
print 'l_int.shape=',l_int.shape
l_int_mo = reduce(numpy.dot, (mo_coeff.T, l_int, mo_coeff)) #This formula is only right for one kpt.
print 'l_int_mo=',l_int_mo
for i,j in product(range(nmo), repeat=2):
int_ = l_int_mo[i,j]
yield (i+1+shift,j+1+shift, int_)
# Print
for name, ao in (h_ao,dummy_ao):
with open('%s_mo' % name,'w') as f:
print '%s_mo' % name
if not PBC:
for mono in gen_mono_MO(mo_coeff,ao):
f.write('%s %s %s\n'% mono)
else:
for i,(m,a) in enumerate(zip(mo_coeff,ao)):
for mono in gen_mono_MO(m,a,i):
f.write('%s %s %s\n'% mono)
# ___ _
# | ._ _|_ _ _ ._ _. | _ |_) o
# _|_ | | |_ (/_ (_| | (_| | _> |_) |
# _|
#
def ao2mo_amazing(mo_coeff):
if PBC:
eri_4d= mf.with_df.ao2mo(mo_coeff,compact=False)
else:
eri_4d= ao2mo.kernel(cell,mo_coeff,compact=False)
return eri_4d.reshape((nmo,)*4)
def write_amazing(eri_4d, shift=0):
# HANDLE 8 FOLD by Scemama way. Maybe we can use compact=True
for l in range(nmo):
for k in range(nmo):
for j in range(l,nmo):
for i in range(max(j,k),nmo):
v = eri_4d[i,k,j,l]
if abs(v) > int_threshold:
f.write('%s %s %s %s %s\n' % (i+1+shift,j+1+shift,k+1+shift,l+1+shift,v))
if PBC:
eri_4d= mf.with_df.ao2mo(mo_coeff[0],compact=False)
else: #Molecular
eri_4d= ao2mo.kernel(cell,mo_coeff,compact=False)
eri_4d = eri_4d.reshape((nmo,)*4)
f = open('bielec_mo','w')
for i,mc in enumerate(mo_coeff):
eri = ao2mo_amazing(mc)
write_amazing(eri, nmo*i)

21
plugins/pyscf/README.rst Normal file
View File

@ -0,0 +1,21 @@
=====
pyscf
=====
Converter from Pyscf to Quatum Package for Molecules AND Solids
Import this script in your Pyscf input.
Use as follow:
```
from MolPyscfToQP import pyscf2QP
pyscf2QP(cell,mf,kpts=kpts,int_threshold = 1E-15)
```
Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.

38
plugins/pyscf/pyscf.main.irp.f Normal file
View File

@ -0,0 +1,38 @@
program pyscf
implicit none
BEGIN_DOC
! TODO
END_DOC
print *, ' _/ '
print *, ' -:\_?, _Jm####La '
print *, 'J"(:" > _]#AZ#Z#UUZ##, '
print *, '_,::./ %(|i%12XmX1*1XL _?, '
print *, ' \..\ _\(vmWQwodY+ia%lnL _",/ ( '
print *, ' .:< ]J=mQD?WXn<uQWmmvd, -.-:=!'
print *, ' "{Z jC]QW|=3Zv)Bi3BmXv3 = _7'
print *, ' ]h[Z6)WQ;)jZs]C;|$BZv+, : ./ '
print *, ' -#sJX%$Wmm#ev]hinW#Xi:` c ; '
print *, ' #X#X23###1}vI$WWmX1>|,)nr" '
print *, ' 4XZ#Xov1v}=)vnXAX1nnv;1n" '
print *, ' ]XX#ZXoovvvivnnnlvvo2*i7 '
print *, ' "23Z#1S2oo2XXSnnnoSo2>v" '
print *, ' miX#L -~`""!!1}oSoe|i7 '
print *, ' 4cn#m, v221=|v[ '
print *, ' ]hI3Zma,;..__wXSe=+vo '
print *, ' ]Zov*XSUXXZXZXSe||vo2 '
print *, ' ]Z#><iiii|i||||==vn2( '
print *, ' ]Z#i<ii||+|=||=:{no2[ '
print *, ' ]ZUsiiiiivi|=||=vo22[ '
print *, ' ]XZvlliiIi|i=|+|vooo '
print *, ' =v1llli||||=|||||lii( '
print *, ' ]iillii||||||||=>=|< '
print *, ' -ziiiii||||||+||==+> '
print *, ' -%|+++||=|=+|=|==/ '
print *, ' -a>====+|====-:- '
print *, ' "~,- -- /- '
print *, ' -. )> '
print *, ' .~ +- '
print *, ' . .... : . '
print *, ' -------~ '
print *, ''
end

17
plugins/read_integral/Gen_Ezfio_from_integral.sh Executable file
View File

@ -0,0 +1,17 @@
#!/bin/bash
ezfio=$1
# Create the integral
echo 'Create Integral'
echo 'Create EZFIO'
read nel nmo natom <<< $(cat param)
read e_nucl <<< $(cat e_nuc)
./create_ezfio.py $ezfio $nel $natom $nmo $e_nucl
#Handle the orbital consitensy check
qp_edit -c $ezfio &> /dev/null
cp $ezfio/{ao,mo}_basis/ao_md5
#Read the integral
echo 'Read Integral'
qp_run read_integrals_mo $ezfio

1
plugins/read_integral/README.rst
View File

@ -3,6 +3,7 @@ read_integral
============= =============
Warning: CAN NOT CHANGE THE NUMBER OF MO ! Warning: CAN NOT CHANGE THE NUMBER OF MO !
Scripts to read integrals and metadata and generates fake ezfio
Needed Modules Needed Modules
============== ==============

48
plugins/read_integral/create_ezfio.py Executable file
View File

@ -0,0 +1,48 @@
#!/usr/bin/env python
from ezfio import ezfio
import sys
filename = sys.argv[1]
num_elec, nucl_num, mo_tot_num = map(int,sys.argv[2:5])
nuclear_repulsion = float(sys.argv[5])
ezfio.set_file(filename)
#Important !
import math
ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
#Important
ezfio.set_nuclei_nucl_num(nucl_num)
ezfio.set_nuclei_nucl_charge([0.]*nucl_num)
ezfio.set_nuclei_nucl_coord( [ [0.], [0.], [0.] ]*nucl_num )
ezfio.set_nuclei_nucl_label( ['He'] * nucl_num )
ezfio.set_nuclei_disk_access_nuclear_repulsion('Read')
ezfio.set_nuclei_nuclear_repulsion(nuclear_repulsion)
# Ao num
ao_num = mo_tot_num
ezfio.set_ao_basis_ao_basis("Dummy one. We read MO")
ezfio.set_ao_basis_ao_num(ao_num)
ezfio.set_ao_basis_ao_nucl([1]*ao_num) #Maybe put a realy incorrect stuff
#Just need one
ao_prim_num_max = 5
d = [ [0] *ao_prim_num_max]*ao_num
ezfio.set_ao_basis_ao_prim_num([ao_prim_num_max]*ao_num)
ezfio.set_ao_basis_ao_power(d)
ezfio.set_ao_basis_ao_coef(d)
ezfio.set_ao_basis_ao_expo(d)
#Dummy one
ao_md5 = '3b8b464dfc95f282129bde3efef3c502'
ezfio.set_ao_basis_ao_md5(ao_md5)
ezfio.set_mo_basis_ao_md5(ao_md5)
ezfio.set_mo_basis_mo_tot_num(mo_tot_num)
ezfio.set_mo_basis_mo_coef([ [0]*mo_tot_num] * ao_num)

47
plugins/read_integral/read_integrals_achocol.irp.f Normal file
View File

@ -0,0 +1,47 @@
program read_integrals
PROVIDE ezfio_filename
call ezfio_set_integrals_monoelec_disk_access_ao_one_integrals("None")
call run
end
subroutine run
use map_module
implicit none
integer :: iunit
integer :: getunitandopen
integer ::i,j,k,l
double precision :: integral
double precision, allocatable :: A(:,:)
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_values(:)
integer(key_kind) :: key
call ezfio_set_integrals_monoelec_disk_access_ao_one_integrals("Read")
allocate(buffer_i(ao_num**4/8), buffer_values(ao_num**4/8))
iunit = getunitandopen('bielec_ao','r')
n_integrals=0
do
read (iunit,*,end=13) i,j,k,l, integral
n_integrals += 1
call bielec_integrals_index(i, j, k, l, buffer_i(n_integrals) )
buffer_values(n_integrals) = integral
enddo
13 continue
close(iunit)
call insert_into_ao_integrals_map(n_integrals,buffer_i,buffer_values)
call map_sort(ao_integrals_map)
call map_unique(ao_integrals_map)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
call ezfio_set_integrals_bielec_disk_access_ao_integrals('Read')
end

86
plugins/read_integral/read_integrals_mo_chocol.irp.f Normal file
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@ -0,0 +1,86 @@
program read_integrals
BEGIN_DOC
! Reads the integrals from the following files:
! - kinetic_mo
! - nuclear_mo
! - bielec_mo
END_DOC
integer :: iunit
integer :: getunitandopen
integer :: i,j,n
PROVIDE ezfio_filename
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None")
logical :: has
call ezfio_has_mo_basis_mo_tot_num(has)
if (.not.has) then
iunit = getunitandopen('nuclear_mo','r')
n=0
do
read (iunit,*,end=12) i
n = max(n,i)
enddo
12 continue
close(iunit)
call ezfio_set_mo_basis_mo_tot_num(n)
call ezfio_has_ao_basis_ao_num(has)
mo_label = "None"
if (has) then
call huckel_guess
else
call ezfio_set_ao_basis_ao_num(n)
endif
endif
call run
end
subroutine run
use map_module
implicit none
integer :: iunit
integer :: getunitandopen
integer ::i,j,k,l
double precision :: integral
double precision, allocatable :: A(:,:)
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_values(:)
integer(key_kind) :: key
call ezfio_get_mo_basis_mo_tot_num(mo_tot_num)
allocate (A(mo_tot_num,mo_tot_num))
A = 0.d0
iunit = getunitandopen('kinetic_mo','r')
do
read (iunit,*,end=10) i,j, integral
A(i,j) = integral
enddo
10 continue
close(iunit)
call write_one_e_integrals('mo_kinetic_integral', A, size(A,1), size(A,2))
iunit = getunitandopen('nuclear_mo','r')
do
read (iunit,*,end=12) i,j, integral
A(i,j) = integral
enddo
12 continue
close(iunit)
call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2))
call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,&
size(mo_pseudo_integral,1), size(mo_pseudo_integral,2))
call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read")
end

5
plugins/shiftedbk/EZFIO.cfg Normal file
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@ -0,0 +1,5 @@
[h0_type]
type: Perturbation
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
interface: ezfio,provider,ocaml
default: EN

153
plugins/shiftedbk/selection_buffer.irp.f Normal file
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@ -0,0 +1,153 @@
subroutine create_selection_buffer(N, siz_, res)
use selection_types
implicit none
integer, intent(in) :: N, siz_
type(selection_buffer), intent(out) :: res
integer :: siz
siz = max(siz_,1)
allocate(res%det(N_int, 2, siz), res%val(siz))
res%val(:) = 0d0
res%det(:,:,:) = 0_8
res%N = N
res%mini = 0d0
res%cur = 0
end subroutine
subroutine reset_selection_buffer(res)
use selection_types
implicit none
type(selection_buffer), intent(out) :: res
res%val(:) = 0d0
res%det(:,:,:) = 0_8
res%mini = 0d0
res%cur = 0
end subroutine
subroutine delete_selection_buffer(b)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
if (associated(b%det)) then
deallocate(b%det)
endif
if (associated(b%val)) then
deallocate(b%val)
endif
end
subroutine add_to_selection_buffer(b, det, val)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
integer(bit_kind), intent(in) :: det(N_int, 2)
double precision, intent(in) :: val
integer :: i
if(b%N > 0 .and. val < b%mini) then
b%cur += 1
b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2)
b%val(b%cur) = val
if(b%cur == size(b%val)) then
call sort_selection_buffer(b)
end if
end if
end subroutine
subroutine merge_selection_buffers(b1, b2)
use selection_types
implicit none
BEGIN_DOC
! Merges the selection buffers b1 and b2 into b2
END_DOC
type(selection_buffer), intent(inout) :: b1
type(selection_buffer), intent(inout) :: b2
integer(bit_kind), pointer :: detmp(:,:,:)
double precision, pointer :: val(:)
integer :: i, i1, i2, k, nmwen
if (b1%cur == 0) return
do while (b1%val(b1%cur) > b2%mini)
b1%cur = b1%cur-1
if (b1%cur == 0) then
return
endif
enddo
nmwen = min(b1%N, b1%cur+b2%cur)
allocate( val(size(b1%val)), detmp(N_int, 2, size(b1%det,3)) )
i1=1
i2=1
do i=1,nmwen
if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
exit
else if (i1 > b1%cur) then
val(i) = b2%val(i2)
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
i2=i2+1
else if (i2 > b2%cur) then
val(i) = b1%val(i1)
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
i1=i1+1
else
if (b1%val(i1) <= b2%val(i2)) then
val(i) = b1%val(i1)
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
i1=i1+1
else
val(i) = b2%val(i2)
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
i2=i2+1
endif
endif
enddo
deallocate(b2%det, b2%val)
do i=nmwen+1,b2%N
val(i) = 0.d0
detmp(1:N_int,1:2,i) = 0_bit_kind
enddo
b2%det => detmp
b2%val => val
b2%mini = min(b2%mini,b2%val(b2%N))
b2%cur = nmwen
end
subroutine sort_selection_buffer(b)
use selection_types
implicit none
type(selection_buffer), intent(inout) :: b
integer, allocatable :: iorder(:)
integer(bit_kind), pointer :: detmp(:,:,:)
integer :: i, nmwen
logical, external :: detEq
if (b%N == 0 .or. b%cur == 0) return
nmwen = min(b%N, b%cur)
allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))
do i=1,b%cur
iorder(i) = i
end do
call dsort(b%val, iorder, b%cur)
do i=1, nmwen
detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i))
detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i))
end do
deallocate(b%det,iorder)
b%det => detmp
b%mini = min(b%mini,b%val(b%N))
b%cur = nmwen
end subroutine

1
plugins/shiftedbk/shifted_bk.irp.f
View File

@ -1,4 +1,3 @@
program shifted_bk program shifted_bk
implicit none implicit none
BEGIN_DOC BEGIN_DOC

24
plugins/shiftedbk/shifted_bk_routines.irp.f
View File

@ -33,6 +33,7 @@ END_PROVIDER
END_PROVIDER END_PROVIDER
<<<<<<< HEAD
BEGIN_PROVIDER [ integer, N_dress_int_buffer ] BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_double_buffer ] &BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
&BEGIN_PROVIDER [ integer, N_dress_det_buffer ] &BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
@ -215,7 +216,6 @@ subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minili
BEGIN_DOC BEGIN_DOC
!delta_ij_loc(:,:,1) : dressing column for H !delta_ij_loc(:,:,1) : dressing column for H
!delta_ij_loc(:,:,2) : dressing column for S2 !delta_ij_loc(:,:,2) : dressing column for S2
!i_gen : generator index in psi_det_generators
!minilist : indices of determinants connected to alpha ( in psi_det_sorted ) !minilist : indices of determinants connected to alpha ( in psi_det_sorted )
!n_minilist : size of minilist !n_minilist : size of minilist
!alpha : alpha determinant !alpha : alpha determinant
@ -223,17 +223,18 @@ subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minili
integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc
integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist) integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
integer,intent(in) :: minilist(n_minilist) integer,intent(in) :: minilist(n_minilist)
double precision, intent(inout) :: delta_ij_loc(Nstates,Ndet,2) double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
double precision, intent(out) :: contrib, c_alpha(N_states) double precision, intent(out) :: contrib, c_alpha(N_states)
double precision, intent(in) :: haa double precision,intent(in) :: haa
double precision :: hij, sij double precision :: hij, sij
double precision, external :: diag_H_mat_elem_fock
integer :: i,j,k,l,m, l_sd integer :: i,j,k,l,m, l_sd
double precision :: hdress, sdress double precision :: hdress, sdress
double precision :: de, a_h_psi(Nstates)!, c_alpha double precision :: de, a_h_psi(Nstates)
contrib = 0d0
a_h_psi = 0d0 a_h_psi = 0d0
c_alpha = 0d0
do l_sd=1,n_minilist do l_sd=1,n_minilist
call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij) call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
@ -309,11 +310,14 @@ BEGIN_PROVIDER [ double precision, E0_denominator, (N_states) ]
! E0 in the denominator of the PT2 ! E0 in the denominator of the PT2
END_DOC END_DOC
if (initialize_E0_denominator) then if (initialize_E0_denominator) then
if (h0_type == "EN") then
E0_denominator(1:N_states) = psi_energy(1:N_states) E0_denominator(1:N_states) = psi_energy(1:N_states)
! call ezfio_get_full_ci_zmq_energy(pt2_E0_denominator(1)) else if (h0_type == "Barycentric") then
! pt2_E0_denominator(1) -= nuclear_repulsion E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion else
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) print *, h0_type, ' not implemented'
stop
endif
else else
E0_denominator = -huge(1.d0) E0_denominator = -huge(1.d0)
endif endif

3
plugins/shiftedbk/shifted_bk_slave.irp.f
View File

@ -1,8 +1,7 @@
program shifted_bk program shifted_bk
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! TODO ! Helper subroutine to compute the dress in distributed mode.
END_DOC END_DOC
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique

2
scripts/compilation/cache_compile.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
""" """
Save the .o from a .f90 Save the .o from a .f90
and is the .o is asked a second time, retur it and is the .o is asked a second time, retur it

9
scripts/compilation/qp_create_ninja.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
""" """
Usage: qp_create_ninja.py create <config_file> (--development | --production) Usage: qp_create_ninja.py create <config_file> (--development | --production)
@ -25,7 +25,6 @@ except ImportError:
"quantum_package.rc")) "quantum_package.rc"))
print "\n".join(["", "Error:", "source %s" % f, ""]) print "\n".join(["", "Error:", "source %s" % f, ""])
raise
sys.exit(1) sys.exit(1)
@ -820,13 +819,8 @@ if __name__ == "__main__":
pickle_path = os.path.join(QP_ROOT, "config", "qp_create_ninja.pickle") pickle_path = os.path.join(QP_ROOT, "config", "qp_create_ninja.pickle")
if arguments["update"]: if arguments["update"]:
try:
with open(pickle_path, 'rb') as handle: with open(pickle_path, 'rb') as handle:
arguments = pickle.load(handle) arguments = pickle.load(handle)
except IOError:
print "You need to create first my friend"
raise
sys.exit(1)
elif arguments["create"]: elif arguments["create"]:
@ -928,7 +922,6 @@ if __name__ == "__main__":
"- Or install a module that needs {0} with a main "] "- Or install a module that needs {0} with a main "]
print "\n".join(l_msg).format(module.rel) print "\n".join(l_msg).format(module.rel)
raise
sys.exit(1) sys.exit(1)
# ~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~ #

2
scripts/compilation/read_compilation_cfg.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
import os import os

2
scripts/entanglement.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
import sys import sys
import matplotlib.pyplot as plt import matplotlib.pyplot as plt

2
scripts/ezfio_interface/ei_handler.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
""" """
Welcome to the ei_handler. Welcome to the ei_handler.

2
scripts/ezfio_interface/ezfio_generate_ocaml.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
""" """
This program generates all the This program generates all the
OCaml templates needed by qp_edit OCaml templates needed by qp_edit

2
scripts/ezfio_interface/ezfio_generate_provider.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
__author__ = "Applencourt PEP8" __author__ = "Applencourt PEP8"
__date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)" __date__ = "jeudi 26 mars 2015, 12:49:35 (UTC+0100)"

2
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
""" """
convert output of gamess/GAU$$IAN to ezfio convert output of gamess/GAU$$IAN to ezfio

2
scripts/generate_h_apply.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
import os import os

2
scripts/module/module_handler.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
""" """
Module utilitary Module utilitary

2
scripts/module/qp_module.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
""" """
Usage: Usage:

2
scripts/module/qp_update_readme.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
""" """
Updates the README.rst of a module Updates the README.rst of a module

2
scripts/perturbation.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
import os import os

2
scripts/pseudo/elts_num_ele.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
import os import os

2
scripts/pseudo/put_pseudo_in_ezfio.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
""" """
Create the pseudo potential for a given atom Create the pseudo potential for a given atom

2
scripts/qp_bitmasks.py
View File

@ -1,4 +1,4 @@
#! /usr/bin/env python #! /usr/bin/env python2
BIT_KIND_SIZE=64 BIT_KIND_SIZE=64

2
scripts/qp_set_frozen_core.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
import os import os
import sys import sys

2
scripts/save_current_mos.sh
View File

@ -24,7 +24,7 @@ if [[ ! -f "${EZFIO}/mo_basis/mo_label" ]]
then then
LABEL='no_label' LABEL='no_label'
else else
LABEL=$(head -1 "${EZFIO}/mo_basis/mo_label") LABEL=$(head -1 "${EZFIO}/mo_basis/mo_label" | xargs) #xargs trims the result
fi fi
DESTINATION="save/mo_basis/${LABEL}" DESTINATION="save/mo_basis/${LABEL}"

2
scripts/utility/get_groups.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
import urllib import urllib

2
scripts/utility/is_master_repository.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
import subprocess import subprocess
pipe = subprocess.Popen("git config --get remote.origin.url", \ pipe = subprocess.Popen("git config --get remote.origin.url", \

2
scripts/utility/qp_path.py
View File

@ -1,4 +1,4 @@
#!/usr/bin/env python #!/usr/bin/env python2
# -*- coding: utf-8 -*- # -*- coding: utf-8 -*-
import os import os

54
src/Davidson/diagonalization_hs2_dressed.irp.f
View File

@ -38,7 +38,7 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
double precision, allocatable :: H_jj(:), S2_jj(:) double precision, allocatable :: H_jj(:), S2_jj(:)
double precision, external :: diag_H_mat_elem, diag_S_mat_elem double precision, external :: diag_H_mat_elem, diag_S_mat_elem
integer :: i integer :: i,k
ASSERT (N_st > 0) ASSERT (N_st > 0)
ASSERT (sze > 0) ASSERT (sze > 0)
ASSERT (Nint > 0) ASSERT (Nint > 0)
@ -58,7 +58,11 @@ subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_d
!$OMP END PARALLEL !$OMP END PARALLEL
if (dressing_state > 0) then if (dressing_state > 0) then
H_jj(dressed_column_idx(dressing_state)) += dressing_column_h(dressed_column_idx(dressing_state),dressing_state) do k=1,N_st
do i=1,sze
H_jj(i) += u_in(i,k) * dressing_column_h(i,k)
enddo
enddo
endif endif
call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state) call davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state)
@ -150,17 +154,17 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
do i=1,N_st do i=1,N_st
write_buffer = trim(write_buffer)//' ================ =========== ===========' write_buffer = trim(write_buffer)//' ================ =========== ==========='
enddo enddo
write(6,'(A)') write_buffer(1:6+41*N_states) write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = 'Iter' write_buffer = 'Iter'
do i=1,N_st do i=1,N_st
write_buffer = trim(write_buffer)//' Energy S^2 Residual ' write_buffer = trim(write_buffer)//' Energy S^2 Residual '
enddo enddo
write(6,'(A)') write_buffer(1:6+41*N_states) write(6,'(A)') write_buffer(1:6+41*N_st)
write_buffer = '=====' write_buffer = '====='
do i=1,N_st do i=1,N_st
write_buffer = trim(write_buffer)//' ================ =========== ===========' write_buffer = trim(write_buffer)//' ================ =========== ==========='
enddo enddo
write(6,'(A)') write_buffer(1:6+41*N_states) write(6,'(A)') write_buffer(1:6+41*N_st)
allocate( & allocate( &
@ -242,17 +246,35 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
if (dressing_state > 0) then if (dressing_state > 0) then
l = dressed_column_idx(dressing_state) call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
do istate=1,N_st_diag psi_coef, size(psi_coef,1), &
do i=1,sze U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
W(i,shift+istate) += dressing_column_h(i,dressing_state) * U(l,shift+istate)
S(i,shift+istate) += dressing_column_s(i,dressing_state) * U(l,shift+istate) call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
W(l,shift+istate) += dressing_column_h(i,dressing_state) * U(i,shift+istate) dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), &
S(l,shift+istate) += dressing_column_s(i,dressing_state) * U(i,shift+istate) 1.d0, W(1,shift+1), size(W,1))
enddo
W(l,shift+istate) -= dressing_column_h(l,dressing_state) * U(l,shift+istate) call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
S(l,shift+istate) -= dressing_column_s(l,dressing_state) * U(l,shift+istate) dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
enddo 1.d0, S(1,shift+1), size(S,1))
call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
dressing_column_h, size(dressing_column_h,1), &
U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
1.d0, W(1,shift+1), size(W,1))
call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
dressing_column_s, size(dressing_column_s,1), &
U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
1.d0, S(1,shift+1), size(S,1))
endif endif
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l> ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>

2
src/DavidsonUndressed/guess_lowest_state.irp.f
View File

@ -72,7 +72,7 @@ program first_guess
call write_int(6,psi_det_size,'psi_det_size') call write_int(6,psi_det_size,'psi_det_size')
TOUCH psi_det_size TOUCH psi_det_size
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/env python2 ]
template_alpha_ext = """ template_alpha_ext = """
do %(i2)s = %(i1)s-1,1,-1 do %(i2)s = %(i1)s-1,1,-1

31
src/Determinants/energy.irp.f Normal file
View File

@ -0,0 +1,31 @@
BEGIN_PROVIDER [ double precision, diagonal_H_matrix_on_psi_det, (N_det) ]
implicit none
BEGIN_DOC
! Diagonal of the Hamiltonian ordered as psi_det
END_DOC
double precision, external :: diag_h_mat_elem
integer :: i
do i=1,N_det
diagonal_H_matrix_on_psi_det(i) = diag_h_mat_elem(psi_det(1,1,i),N_int)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, barycentric_electronic_energy, (N_states) ]
implicit none
BEGIN_DOC
! TODO : ASCII Elephant
END_DOC
integer :: istate,i
barycentric_electronic_energy(:) = 0.d0
do istate=1,N_states
do i=1,N_det
barycentric_electronic_energy(istate) += psi_coef(i,istate)*psi_coef(i,istate)*diagonal_H_matrix_on_psi_det(i)
enddo
enddo
END_PROVIDER

5
src/ZMQ/utils.irp.f
View File

@ -761,6 +761,7 @@ integer function add_task_to_taskserver(zmq_to_qp_run_socket,task)
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, sze-1, 0) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, sze-1, 0)
if (message(1:rc) /= 'ok') then if (message(1:rc) /= 'ok') then
print *, 'add_task_to_taskserver: '//trim(message(1:rc))
add_task_to_taskserver = -1 add_task_to_taskserver = -1
return return
endif endif
@ -784,12 +785,14 @@ integer function zmq_abort(zmq_to_qp_run_socket)
sze = len(trim(message)) sze = len(trim(message))
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0) rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
if (rc /= sze) then if (rc /= sze) then
print *, 'zmq_abort: rc /= sze', rc, sze
zmq_abort = -1 zmq_abort = -1
return return
endif endif
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
if (trim(message(1:rc)) /= 'ok') then if (trim(message(1:rc)) /= 'ok') then
print *, 'zmq_abort: ', rc, ':', trim(message(1:rc))
zmq_abort = -1 zmq_abort = -1
return return
endif endif
@ -821,6 +824,7 @@ integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_i
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 510, 0)
if (trim(message(1:rc)) /= 'ok') then if (trim(message(1:rc)) /= 'ok') then
print *, 'task_done_to_taskserver: '//trim(message(1:rc))
task_done_to_taskserver = -1 task_done_to_taskserver = -1
return return
endif endif
@ -862,6 +866,7 @@ integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_
rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 64, 0) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 64, 0)
if (trim(message(1:rc)) /= 'ok') then if (trim(message(1:rc)) /= 'ok') then
print *, 'tasks_done_to_taskserver: '//trim(message(1:rc))
tasks_done_to_taskserver = -1 tasks_done_to_taskserver = -1
endif endif
deallocate(message) deallocate(message)

24
tests/bats/mrcepa0.bats
View File

@ -14,9 +14,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants read_wf True ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1 ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2382106224545 1.e-4 rm -rf TMP
eq $energy -76.2382119593927 1.e-4
} }
@test "MRCC H2O cc-pVDZ" { @test "MRCC H2O cc-pVDZ" {
@ -30,9 +32,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants read_wf True ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 0 ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2381754078899 1.e-4 rm -rf TMP
eq $energy -76.2381753982902 1.e-4
} }
@test "MRSC2 H2O cc-pVDZ" { @test "MRSC2 H2O cc-pVDZ" {
@ -46,9 +50,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants read_wf True ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1 ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.235786994991 2.e-4 rm -rf TMP
eq $energy -76.2359960472962 3.e-4
} }
@test "MRCEPA0 H2O cc-pVDZ" { @test "MRCEPA0 H2O cc-pVDZ" {
@ -62,8 +68,10 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants read_wf True ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 1 ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT cp -r $INPUT TMP ; qp_run $EXE TMP
ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2411829210128 2.e-4 rm -rf TMP
eq $energy -76.2411825032868 2.e-4
} }