mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 05:33:40 +02:00
Compare commits
No commits in common. "7f5448fd9ed49413b6ed52f784eb6ca6c90a6da2" and "2a2d1050b5b62c50b7af1915fdfa3300392df05d" have entirely different histories.
7f5448fd9e
...
2a2d1050b5
@ -6,7 +6,6 @@ Usage:
|
||||
qp_plugins download <url> [-n <name>]
|
||||
qp_plugins install <name>...
|
||||
qp_plugins uninstall <name>
|
||||
qp_plugins update [-r <repo>]
|
||||
qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
|
||||
|
||||
Options:
|
||||
@ -24,8 +23,6 @@ Options:
|
||||
|
||||
uninstall Uninstall a plugin
|
||||
|
||||
update Update the repository
|
||||
|
||||
create
|
||||
-n --name=<name> Create a new plugin named <name>
|
||||
-r --repository=<repo> Name of the repository in which to create the plugin
|
||||
@ -92,19 +89,16 @@ def save_new_module(path, l_child):
|
||||
end
|
||||
""")
|
||||
|
||||
def get_repositories():
|
||||
l_result = [f for f in os.listdir(QP_PLUGINS) \
|
||||
if f not in [".gitignore", "local"] ]
|
||||
return sorted(l_result)
|
||||
|
||||
|
||||
def main(arguments):
|
||||
"""Main function"""
|
||||
arguments["<name>"] = [os.path.normpath(name) for name in arguments["<name>"]]
|
||||
|
||||
if arguments["list"]:
|
||||
if arguments["--repositories"]:
|
||||
for repo in get_repositories():
|
||||
l_result = [f for f in os.listdir(QP_PLUGINS) \
|
||||
if f not in [".gitignore", "local"] ]
|
||||
|
||||
for repo in sorted(l_result):
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||||
print repo
|
||||
|
||||
else:
|
||||
@ -144,7 +138,6 @@ def main(arguments):
|
||||
for module in sorted(l_result):
|
||||
print "%-30s %-30s"%(module, repo_of_plugin[module])
|
||||
|
||||
|
||||
if arguments["create"]:
|
||||
m_instance = ModuleHandler([QP_SRC])
|
||||
|
||||
@ -313,20 +306,6 @@ def main(arguments):
|
||||
print "%s is a core module which can't be removed" % module
|
||||
|
||||
|
||||
elif arguments["update"]:
|
||||
|
||||
if arguments["--repository"]:
|
||||
l_repositories = [ arguments["--repository"] ]
|
||||
else:
|
||||
l_repositories = get_repositories()
|
||||
|
||||
for repo in l_repositories:
|
||||
print "Updating ", repo
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||||
os.chdir(os.path.join(QP_PLUGINS,repo))
|
||||
git_cmd=["git", "pull"]
|
||||
subprocess.check_call(git_cmd)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
ARG = docopt(__doc__)
|
||||
main(ARG)
|
||||
|
@ -6,39 +6,18 @@ Automatically finds n, the number of core electrons. Calls qp_set_mo_class
|
||||
setting all MOs as Active, except the n/2 first ones which are set as Core.
|
||||
If pseudo-potentials are used, all the MOs are set as Active.
|
||||
|
||||
For elements on the right of the periodic table, qp_set_frozen_core will work
|
||||
as expected. But for elements on the left, a small core will be chosen. For
|
||||
example, a Carbon atom will have 2 core electrons, but a Lithium atom will have
|
||||
zero.
|
||||
|
||||
|
||||
Usage:
|
||||
qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR
|
||||
qp_set_frozen_core [-q|--query] [-l|--large] EZFIO_DIR
|
||||
|
||||
Options:
|
||||
-q --query Prints in the standard output the number of frozen MOs
|
||||
-l --large Use a small core
|
||||
-s --small Use a large core
|
||||
|
||||
|
||||
Default numbers of frozen electrons:
|
||||
|
||||
========== ========= ======= =======
|
||||
Range Default Small Large
|
||||
========== ========= ======= =======
|
||||
H -> He 0 0 0
|
||||
Li -> Be 0 0 2
|
||||
B -> Ne 2 2 2
|
||||
Na -> Mg 2 2 10
|
||||
Al -> Ar 10 2 10
|
||||
K -> Ca 10 10 18
|
||||
Sc -> Zn 10 10 18
|
||||
Ga -> Kr 18 10 18
|
||||
Rb -> Sr 18 18 36
|
||||
Y -> Cd 18 18 36
|
||||
In -> Xe 36 18 36
|
||||
Cs -> Ba 36 36 54
|
||||
La -> Hg 36 36 54
|
||||
Tl -> Rn 54 36 54
|
||||
Fr -> Ra 54 54 86
|
||||
Ac -> Cn 54 54 86
|
||||
Nh -> Og 86 54 86
|
||||
========== ========= ======= =======
|
||||
|
||||
-l --large Use a large core
|
||||
|
||||
"""
|
||||
|
||||
@ -68,36 +47,47 @@ def main(arguments):
|
||||
except:
|
||||
do_pseudo = False
|
||||
|
||||
large = 0
|
||||
small = 1
|
||||
|
||||
size = small
|
||||
if arguments["--large"]:
|
||||
size = large
|
||||
|
||||
if not do_pseudo:
|
||||
|
||||
if arguments["--large"]:
|
||||
if size == large:
|
||||
for charge in ezfio.nuclei_nucl_charge:
|
||||
if charge <= 2: pass
|
||||
elif charge <= 10: n_frozen += 1
|
||||
elif charge <= 18: n_frozen += 5
|
||||
elif charge <= 36: n_frozen += 9
|
||||
elif charge <= 54: n_frozen += 18
|
||||
elif charge <= 86: n_frozen += 27
|
||||
elif charge <= 118: n_frozen += 43
|
||||
if charge <= 2:
|
||||
pass
|
||||
elif charge <= 10:
|
||||
n_frozen += 1
|
||||
elif charge <= 18:
|
||||
n_frozen += 5
|
||||
elif charge <= 36:
|
||||
n_frozen += 9
|
||||
elif charge <= 54:
|
||||
n_frozen += 18
|
||||
elif charge <= 86:
|
||||
n_frozen += 27
|
||||
elif charge <= 118:
|
||||
n_frozen += 43
|
||||
|
||||
elif arguments["--small"]:
|
||||
if charge <= 4: pass
|
||||
elif charge <= 18: n_frozen += 1
|
||||
elif charge <= 36: n_frozen += 5
|
||||
elif charge <= 54: n_frozen += 9
|
||||
elif charge <= 86: n_frozen += 18
|
||||
elif charge <= 118: n_frozen += 27
|
||||
if size == small:
|
||||
|
||||
else: # default
|
||||
for charge in ezfio.nuclei_nucl_charge:
|
||||
if charge <= 4: pass
|
||||
elif charge <= 12: n_frozen += 1
|
||||
elif charge <= 30: n_frozen += 5
|
||||
elif charge <= 48: n_frozen += 9
|
||||
elif charge <= 80: n_frozen += 18
|
||||
elif charge <= 112: n_frozen += 27
|
||||
|
||||
if charge < 5:
|
||||
pass
|
||||
elif charge < 13:
|
||||
n_frozen += 1
|
||||
elif charge < 31:
|
||||
n_frozen += 5
|
||||
elif charge < 49:
|
||||
n_frozen += 9
|
||||
elif charge < 81:
|
||||
n_frozen += 18
|
||||
elif charge < 113:
|
||||
n_frozen += 27
|
||||
|
||||
mo_num = ezfio.mo_basis_mo_num
|
||||
|
||||
|
@ -263,16 +263,4 @@ vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Vale
|
||||
vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
|
||||
wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
|
||||
|
||||
aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
|
||||
|
||||
|
||||
|
||||
|
||||
# ; vim::nowrap
|
||||
|
File diff suppressed because it is too large
Load Diff
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Load Diff
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Load Diff
362
data/pseudo/ncsu
362
data/pseudo/ncsu
@ -1,46 +1,56 @@
|
||||
H GEN 0 1
|
||||
3
|
||||
1.00000000000000 1 21.24359508259891
|
||||
21.24359508259891 3 21.24359508259891
|
||||
-10.85192405303825 2 21.77696655044365
|
||||
-10.851924053 2 21.7769665504
|
||||
1.0 1 21.2435950826
|
||||
21.2435950826 3 21.2435950826
|
||||
1
|
||||
0.00000000000000 2 1.000000000000000
|
||||
|
||||
B GEN 2 1
|
||||
3
|
||||
3.00000 1 31.49298
|
||||
94.47895 3 22.56509
|
||||
-9.74800 2 8.64669
|
||||
1
|
||||
20.74800 2 4.06246
|
||||
0.0 2 1.0
|
||||
|
||||
C GEN 2 1
|
||||
3
|
||||
4.00000 1 14.43502
|
||||
57.74008 3 8.39889
|
||||
4.0 1 14.43502
|
||||
57.74008 3 8.39889
|
||||
-25.81955 2 7.38188
|
||||
1
|
||||
52.13345 2 7.76079
|
||||
52.13345 2 7.76079
|
||||
|
||||
N GEN 2 1
|
||||
6
|
||||
3.25000 1 12.91881
|
||||
1.75000 1 9.22825
|
||||
41.98612 3 12.96581
|
||||
16.14945 3 8.05477
|
||||
-26.09522 2 12.54876
|
||||
-10.32626 2 7.53360
|
||||
2
|
||||
34.77692 2 9.41609
|
||||
15.20330 2 8.16694
|
||||
|
||||
O GEN 2 1
|
||||
Cl GEN 10 2
|
||||
3
|
||||
6.000000 1 12.30997
|
||||
73.85984 3 14.76962
|
||||
-47.87600 2 13.71419
|
||||
1
|
||||
85.86406 2 13.65512
|
||||
7.0 1 22.71655173
|
||||
159.01586213 3 78.57185685
|
||||
-15.6531065 2 7.47352436
|
||||
2
|
||||
6.50888648 2 17.23708573
|
||||
46.763467 2 4.31148447
|
||||
2
|
||||
2.9946477 2 11.38275704
|
||||
28.0170341 2 3.83218762
|
||||
|
||||
Co GEN 10 2
|
||||
4
|
||||
17.0 1 24.7400138129
|
||||
420.580234819 3 23.5426031368
|
||||
-194.630579018 2 24.0406241364
|
||||
-2.94301943013 2 10.237411369
|
||||
2
|
||||
270.86974114 2 23.0205711168
|
||||
54.1910212498 2 10.9219568474
|
||||
2
|
||||
200.63032558 2 25.3244045243
|
||||
38.9480947892 2 10.6533915029
|
||||
|
||||
Cr GEN 10 2
|
||||
4
|
||||
14.0 1 18.2809107439
|
||||
255.932750414 3 17.0980065531
|
||||
-132.018263171 2 16.7226727605
|
||||
-0.773887613451 2 5.02865105891
|
||||
2
|
||||
219.481462096 2 16.9007876081
|
||||
28.079331766 2 7.33662150761
|
||||
2
|
||||
139.983968717 2 17.3197451654
|
||||
19.5483578632 2 6.92409757503
|
||||
|
||||
F GEN 2 1
|
||||
3
|
||||
@ -50,214 +60,124 @@ F GEN 2 1
|
||||
1
|
||||
51.3934743997 2 11.3903478843
|
||||
|
||||
Na GEN 10 2
|
||||
3
|
||||
1.000000 1 4.311678
|
||||
4.311678 3 1.925689
|
||||
-2.083137 2 1.549498
|
||||
2
|
||||
6.234064 2 5.377666
|
||||
9.075931 2 1.408414
|
||||
2
|
||||
3.232724 2 1.379949
|
||||
2.494079 2 0.862453
|
||||
|
||||
Mg GEN 10 2
|
||||
3
|
||||
2.000000 1 6.048538
|
||||
12.097075 3 2.796989
|
||||
-17.108313 2 2.547408
|
||||
2
|
||||
6.428631 2 5.936017
|
||||
14.195491 2 1.592891
|
||||
2
|
||||
3.315069 2 1.583969
|
||||
4.403025 2 1.077297
|
||||
|
||||
Al GEN 2 1
|
||||
3
|
||||
11.000000 1 11.062056
|
||||
121.682619 3 12.369778
|
||||
-82.624567 2 11.965444
|
||||
2
|
||||
25.157259 2 81.815564
|
||||
113.067525 2 24.522883
|
||||
|
||||
Si GEN 10 2
|
||||
3
|
||||
4.000000 1 5.168316
|
||||
20.673264 3 8.861690
|
||||
-14.818174 2 3.933474
|
||||
2
|
||||
14.832760 2 9.447023
|
||||
26.349664 2 2.553812
|
||||
2
|
||||
7.621400 2 3.660001
|
||||
10.331583 2 1.903653
|
||||
|
||||
P GEN 2 1
|
||||
3
|
||||
13.000000 1 15.073300
|
||||
195.952906 3 18.113176
|
||||
-117.611086 2 17.371539
|
||||
2
|
||||
25.197230 2 101.982019
|
||||
189.426261 2 37.485881
|
||||
|
||||
S GEN 2 1
|
||||
3
|
||||
14.000000 1 17.977612
|
||||
251.686565 3 20.435964
|
||||
-135.538891 2 19.796579
|
||||
2
|
||||
25.243283 2 111.936344
|
||||
227.060768 2 43.941844
|
||||
|
||||
Cl GEN 2 1
|
||||
3
|
||||
15.000000 1 22.196266
|
||||
332.943994 3 26.145117
|
||||
-161.999982 2 25.015118
|
||||
2
|
||||
26.837357 2 124.640433
|
||||
277.296696 2 52.205433
|
||||
|
||||
Ar GEN 2 1
|
||||
3
|
||||
16.000000 1 23.431337
|
||||
374.901386 3 26.735872
|
||||
-178.039517 2 26.003325
|
||||
2
|
||||
25.069215 2 135.620522
|
||||
332.151842 2 60.471053
|
||||
|
||||
Sc GEN 10 2
|
||||
Fe GEN 10 2
|
||||
4
|
||||
11.00000000 1 16.02394388
|
||||
176.26338271 3 14.08647403
|
||||
-83.68149599 2 11.93985121
|
||||
0.43282764 2 3.69440111
|
||||
16.0 1 23.2209171361
|
||||
371.534674178 3 23.5471467972
|
||||
-181.226034452 2 23.4725634461
|
||||
-2.3730523614 2 9.85238815041
|
||||
2
|
||||
153.96530175 2 11.49466541
|
||||
14.93675657 2 5.01031394
|
||||
277.500325475 2 22.2106269743
|
||||
46.2049558527 2 9.51515800919
|
||||
2
|
||||
97.21725690 2 11.45126730
|
||||
10.81704018 2 4.76798446
|
||||
|
||||
Ti GEN 10 2
|
||||
4
|
||||
12.00000000 1 18.41366202
|
||||
220.96394426 3 15.92292414
|
||||
-94.29025824 2 13.65000623
|
||||
0.09791142 2 5.09555210
|
||||
2
|
||||
173.94657235 2 12.70580613
|
||||
18.83768333 2 6.11178551
|
||||
2
|
||||
111.45672882 2 12.64091929
|
||||
11.17702682 2 5.35437415
|
||||
|
||||
V GEN 10 2
|
||||
4
|
||||
13.00000000 1 20.32168914
|
||||
264.18195885 3 19.59698040
|
||||
-115.29293208 2 17.33147348
|
||||
-0.66288726 2 5.12320657
|
||||
2
|
||||
195.56713891 2 15.12502150
|
||||
22.88642834 2 6.29898914
|
||||
2
|
||||
126.42119500 2 15.93855113
|
||||
16.03597127 2 5.74006266
|
||||
|
||||
Cr GEN 10 2
|
||||
4
|
||||
14.00000000 1 18.28091074
|
||||
255.93275041 3 17.09800655
|
||||
-132.01826317 2 16.72267276
|
||||
-0.77388761 2 5.02865105
|
||||
2
|
||||
219.48146209 2 16.90078760
|
||||
28.07933176 2 7.33662150
|
||||
2
|
||||
139.98396871 2 17.31974516
|
||||
19.54835786 2 6.92409757
|
||||
194.998750566 2 24.5700087185
|
||||
31.6794513291 2 8.86648776669
|
||||
|
||||
Mn GEN 10 2
|
||||
4
|
||||
15.00000000 1 21.91937433
|
||||
328.79061500 3 21.35527127
|
||||
-162.05172805 2 21.27162653
|
||||
-1.82694272 2 7.93913962
|
||||
15.0 1 21.9061889166
|
||||
328.592833748 3 21.3460106503
|
||||
-162.049880237 2 21.2709151562
|
||||
-1.85679609726 2 7.90771171833
|
||||
2
|
||||
244.66870492 2 18.92044965
|
||||
33.54162717 2 8.32764757
|
||||
244.669998154 2 18.9263045646
|
||||
33.5399867643 2 8.31114792811
|
||||
2
|
||||
162.35033685 2 20.17347020
|
||||
24.17956695 2 7.80047874
|
||||
|
||||
Fe GEN 10 2
|
||||
4
|
||||
16.00000000 1 23.22091713
|
||||
371.53467417 3 23.54714679
|
||||
-181.22603445 2 23.47256344
|
||||
-2.37305236 2 9.85238815
|
||||
2
|
||||
277.50032547 2 22.21062697
|
||||
46.20495585 2 9.51515800
|
||||
2
|
||||
194.99875056 2 24.57000871
|
||||
31.67945132 2 8.86648776
|
||||
|
||||
Co GEN 10 2
|
||||
4
|
||||
17.00000000 1 25.00124115
|
||||
425.02109971 3 22.83490096
|
||||
-195.48211282 2 23.47468155
|
||||
-2.81572866 2 10.33794825
|
||||
2
|
||||
271.77708486 2 23.41427030
|
||||
54.26461121 2 10.76931694
|
||||
2
|
||||
201.53430745 2 25.47446316
|
||||
38.99231927 2 10.68404901
|
||||
162.350195446 2 20.162449313
|
||||
24.1593874179 2 7.79269955633
|
||||
|
||||
Ni GEN 10 2
|
||||
4
|
||||
18.000 1 2.82630001015327e+01
|
||||
508.7340018275886 3 2.69360254587070e+01
|
||||
-2.20099999296390e+02 2 2.70860075292970e+01
|
||||
-2.13493270999809e+00 2 1.22130001295874e+01
|
||||
18.0 1 37.839331506
|
||||
681.107967108 3 23.875701156
|
||||
-173.162219465 2 19.8803935987
|
||||
0.34274858261 2 3.56565870195
|
||||
2
|
||||
3.21240002430625e+02 2 2.64320193944270e+01
|
||||
6.03470084610628e+01 2 1.17489696842121e+01
|
||||
91.6513902571 2 13.545098213
|
||||
331.659352198 2 27.7907700999
|
||||
2
|
||||
2.36539998999428e+02 2 2.94929998193907e+01
|
||||
4.43969887908906e+01 2 1.15569831458722e+01
|
||||
7.5147228016 2 6.46792786898
|
||||
265.586894944 2 23.6921476759
|
||||
|
||||
Cu GEN 10 2
|
||||
O GEN 2 1
|
||||
3
|
||||
6.0 1 12.30997
|
||||
73.85984 3 14.76962
|
||||
-47.876 2 13.71419
|
||||
1
|
||||
85.86406 2 13.65512
|
||||
|
||||
S GEN 2 1
|
||||
3
|
||||
14.00000000 1 17.46806994
|
||||
244.55297916 3 16.40396851
|
||||
-128.37752591 2 16.71429998
|
||||
2
|
||||
30.00006536 2 54.87912854
|
||||
125.50010056 2 31.32968867
|
||||
|
||||
Sc GEN 10 2
|
||||
4
|
||||
19.00000000 1 31.53811263
|
||||
599.22413997 3 31.06925531
|
||||
-244.68915484 2 30.59035868
|
||||
-1.29349525 2 14.05141063
|
||||
11.0 1 16.0484863686
|
||||
176.533350054 3 14.07764439
|
||||
-83.673420518 2 11.993486653
|
||||
0.331064789149 2 3.75115298216
|
||||
2
|
||||
370.71371824 2 29.35562242
|
||||
66.27560813 2 12.77235919
|
||||
153.959870288 2 11.4712713921
|
||||
14.9643185607 2 5.00756742752
|
||||
2
|
||||
271.66281028 2 33.51694543
|
||||
49.76265057 2 12.52471484
|
||||
97.2094454291 2 11.4449481137
|
||||
10.8162163087 2 4.78509457131
|
||||
|
||||
Ti GEN 10 2
|
||||
4
|
||||
12.0 1 18.4136620219
|
||||
220.963944263 3 15.9229241432
|
||||
-94.2902582468 2 13.6500062314
|
||||
0.0979114248227 2 5.0955521057
|
||||
2
|
||||
173.946572359 2 12.7058061392
|
||||
18.8376833381 2 6.11178551988
|
||||
2
|
||||
111.45672882 2 12.6409192965
|
||||
11.1770268269 2 5.35437415684
|
||||
|
||||
V GEN 10 2
|
||||
4
|
||||
13.0 1 20.3216891426
|
||||
264.181958854 3 19.5969804012
|
||||
-115.292932083 2 17.3314734817
|
||||
-0.662887260057 2 5.12320657929
|
||||
2
|
||||
195.567138911 2 15.1250215054
|
||||
22.8864283476 2 6.2989891447
|
||||
2
|
||||
126.421195008 2 15.9385511327
|
||||
16.0359712766 2 5.74006266866
|
||||
|
||||
Zn GEN 10 2
|
||||
4
|
||||
20.00000000 1 35.80797616
|
||||
716.15952323 3 34.53646083
|
||||
-204.68393323 2 28.62830178
|
||||
0.76026614 2 7.96239682
|
||||
20.0 1 35.8079761618
|
||||
716.159523235 3 34.536460837
|
||||
-204.683933235 2 28.6283017827
|
||||
0.760266144617 2 7.9623968256
|
||||
2
|
||||
431.70804302 2 35.02141356
|
||||
95.87640437 2 14.63498691
|
||||
95.8764043739 2 14.6349869153
|
||||
431.708043027 2 35.0214135667
|
||||
2
|
||||
313.57770563 2 42.22979234
|
||||
74.01270048 2 14.57429304
|
||||
74.0127004894 2 14.5742930415
|
||||
313.577705639 2 42.2297923499
|
||||
|
||||
Cu GEN 10 2
|
||||
4
|
||||
19.0 1 31.5381126304
|
||||
599.224139977 3 31.0692553147
|
||||
-244.689154841 2 30.5903586806
|
||||
-1.2934952584 2 14.0514106386
|
||||
2
|
||||
66.2756081341 2 12.7723591969
|
||||
370.71371825 2 29.355622426
|
||||
2
|
||||
49.7626505709 2 12.5247148487
|
||||
271.662810283 2 33.5169454376
|
||||
|
||||
|
@ -953,7 +953,6 @@ Subroutines / functions
|
||||
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All i are retrieved for j,k,l fixed.
|
||||
physicist convention : <ij|kl>
|
||||
|
||||
Needs:
|
||||
|
||||
@ -1225,8 +1224,6 @@ Subroutines / functions
|
||||
subroutine two_e_integrals_index(i,j,k,l,i1)
|
||||
|
||||
|
||||
Gives a unique index for i,j,k,l using permtuation symmetry.
|
||||
i <-> k, j <-> l, and (i,k) <-> (j,l)
|
||||
|
||||
Called by:
|
||||
|
||||
@ -1258,7 +1255,7 @@ Subroutines / functions
|
||||
* :c:data:`mo_integrals_erf_cache`
|
||||
* :c:data:`mo_integrals_erf_map`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:func:`test`
|
||||
* :c:func:`two_e_integrals_index_reverse`
|
||||
|
||||
|
||||
.. c:function:: two_e_integrals_index_reverse:
|
||||
@ -1271,15 +1268,6 @@ Subroutines / functions
|
||||
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
|
||||
|
||||
|
||||
Computes the 4 indices $i,j,k,l$ from a unique index $i_1$.
|
||||
For 2 indices $i,j$ and $i \le j$, we have
|
||||
$p = i(i-1)/2 + j$.
|
||||
The key point is that because $j < i$,
|
||||
$i(i-1)/2 < p \le i(i+1)/2$. So $i$ can be found by solving
|
||||
$i^2 - i - 2p=0$. One obtains $i=1 + \sqrt{1+8p}/2$
|
||||
and $j = p - i(i-1)/2$.
|
||||
This rule is applied 3 times. First for the symmetry of the
|
||||
pairs (i,k) and (j,l), and then for the symmetry within each pair.
|
||||
|
||||
Called by:
|
||||
|
||||
@ -1287,5 +1275,11 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:func:`test`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
@ -51,13 +51,3 @@ EZFIO parameters
|
||||
|
||||
Beta one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_alpha_ao
|
||||
|
||||
Alpha one body density matrix on the |AO| basis computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_beta_ao
|
||||
|
||||
Beta one body density matrix on the |AO| basis computed with the wave function
|
||||
|
||||
|
@ -241,7 +241,6 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
@ -340,7 +339,6 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
@ -470,7 +468,6 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
@ -535,7 +532,6 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: m_knowles
|
||||
@ -612,7 +608,6 @@ Providers
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_scal_x_alpha_ao_pbe`
|
||||
@ -754,7 +749,6 @@ Providers
|
||||
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`nucl_num`
|
||||
@ -824,7 +818,6 @@ Subroutines / functions
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
@ -108,12 +108,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -152,6 +150,8 @@ Providers
|
||||
* :c:data:`closed_shell_ref_bitmask`
|
||||
* :c:data:`psi_cas`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
|
||||
|
||||
.. c:var:: closed_shell_ref_bitmask
|
||||
@ -246,12 +246,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -376,12 +374,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -818,12 +814,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -949,12 +943,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1029,12 +1021,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1109,12 +1099,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1122,12 +1110,12 @@ Providers
|
||||
.. c:var:: list_core_inact_act
|
||||
|
||||
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
File : :file:`bitmask/bitmasks.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
|
||||
integer, allocatable :: list_core_inact_act_reverse (n_core_inact_act_orb)
|
||||
integer, allocatable :: list_core_inact_act_reverse (mo_num)
|
||||
|
||||
|
||||
|
||||
@ -1137,8 +1125,7 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
|
||||
@ -1147,12 +1134,12 @@ Providers
|
||||
.. c:var:: list_core_inact_act_reverse
|
||||
|
||||
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
File : :file:`bitmask/bitmasks.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
|
||||
integer, allocatable :: list_core_inact_act_reverse (n_core_inact_act_orb)
|
||||
integer, allocatable :: list_core_inact_act_reverse (mo_num)
|
||||
|
||||
|
||||
|
||||
@ -1162,8 +1149,7 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
|
||||
@ -1239,12 +1225,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1319,12 +1303,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1399,12 +1381,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1479,38 +1459,14 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
|
||||
.. c:var:: list_inact_act
|
||||
|
||||
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: list_inact_act (n_inact_act_orb)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_inact_reverse
|
||||
|
||||
|
||||
@ -1581,12 +1537,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1661,12 +1615,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1741,12 +1693,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1822,13 +1772,9 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -1867,26 +1813,31 @@ Providers
|
||||
.. c:var:: n_core_inact_act_orb
|
||||
|
||||
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
File : :file:`bitmask/bitmasks.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
|
||||
integer :: n_core_inact_act_orb
|
||||
|
||||
|
||||
Reunion of the core, inactive and active bitmasks
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`core_inact_act_bitmask_4`
|
||||
* :c:data:`list_core_inact_act`
|
||||
|
||||
|
||||
@ -1968,13 +1919,9 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2057,13 +2004,9 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2129,32 +2072,6 @@ Providers
|
||||
* :c:data:`generators_bitmask_restart`
|
||||
|
||||
|
||||
.. c:var:: n_inact_act_orb
|
||||
|
||||
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_inact_act_orb
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact_act`
|
||||
|
||||
|
||||
.. c:var:: n_inact_orb
|
||||
|
||||
|
||||
@ -2212,13 +2129,9 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2396,13 +2309,9 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2503,6 +2412,7 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_int`
|
||||
|
||||
@ -2516,6 +2426,7 @@ Providers
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
|
||||
integer :: n_core_inact_act_orb
|
||||
|
||||
|
||||
Reunion of the core, inactive and active bitmasks
|
||||
@ -2525,7 +2436,7 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
|
||||
@ -2659,12 +2570,10 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
|
@ -344,34 +344,6 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_match_weight
|
||||
|
||||
|
||||
File : :file:`cipsi/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: pt2_match_weight (N_states)
|
||||
|
||||
|
||||
Weights adjusted along the selection to make the PT2 contributions
|
||||
of each state coincide.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`selection_weight`
|
||||
|
||||
|
||||
.. c:var:: pt2_mindetinfirstteeth
|
||||
|
||||
|
||||
@ -726,7 +698,6 @@ Providers
|
||||
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_match_weight`
|
||||
|
||||
|
||||
|
||||
@ -883,8 +854,6 @@ Subroutines / functions
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`do_only_1h1p`
|
||||
* :c:data:`h0_type`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Called by:
|
||||
@ -1615,7 +1584,6 @@ Subroutines / functions
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -1837,7 +1805,6 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`fci`
|
||||
* :c:func:`pt2`
|
||||
|
||||
Calls:
|
||||
@ -2024,7 +1991,6 @@ Subroutines / functions
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -2378,7 +2344,6 @@ Subroutines / functions
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
@ -2450,7 +2415,6 @@ Subroutines / functions
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
|
||||
@ -2477,7 +2441,6 @@ Subroutines / functions
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`state_average_weight`
|
||||
@ -2493,7 +2456,7 @@ Subroutines / functions
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`n_int`
|
||||
|
||||
Called by:
|
||||
@ -2533,5 +2496,4 @@ Subroutines / functions
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`pt2_match_weight`
|
||||
|
||||
|
@ -72,7 +72,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -134,7 +134,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -169,7 +169,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -208,7 +208,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -243,7 +243,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -278,215 +278,3 @@ Subroutines / functions
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym()
|
||||
|
||||
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`i_bitmask_gen`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`h_apply_cis_sym_diexc`
|
||||
* :c:func:`h_apply_cis_sym_monoexc`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym_diexcp`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym_diexcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym_diexc`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym_diexcorg`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
||||
|
||||
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
@ -65,7 +65,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -127,7 +127,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -162,7 +162,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -201,7 +201,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -236,7 +236,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -271,215 +271,3 @@ Subroutines / functions
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym()
|
||||
|
||||
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`i_bitmask_gen`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`h_apply_cisd_sym_diexc`
|
||||
* :c:func:`h_apply_cisd_sym_monoexc`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym_diexcp`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym_diexcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym_diexc`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym_diexcorg`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
||||
|
||||
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
@ -44,12 +44,6 @@ EZFIO parameters
|
||||
|
||||
Default: full_density
|
||||
|
||||
.. option:: normalize_dm
|
||||
|
||||
if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
|
||||
|
||||
Default: True
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
@ -137,9 +131,6 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
@ -156,39 +147,6 @@ Providers
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_ao_for_dft_no_core
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_ao_for_dft_no_core (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_ao_for_dft_no_core (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_average_mo_for_dft
|
||||
|
||||
|
||||
@ -237,9 +195,6 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
@ -256,39 +211,6 @@ Providers
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_ao_for_dft_no_core
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_ao_for_dft_no_core (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_ao_for_dft_no_core (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_alpha_for_dft
|
||||
|
||||
|
||||
@ -306,18 +228,14 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`no_core_density`
|
||||
* :c:data:`normalize_dm`
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
@ -328,44 +246,12 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`psi_dft_energy_kinetic`
|
||||
* :c:data:`trace_v_xc`
|
||||
* :c:data:`trace_v_xc_new`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_alpha_for_dft_no_core
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_alpha_for_dft_no_core (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
density matrix for alpha electrons in the MO basis without the core orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_beta_for_dft
|
||||
|
||||
|
||||
@ -383,18 +269,14 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`no_core_density`
|
||||
* :c:data:`normalize_dm`
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
@ -405,44 +287,12 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`psi_dft_energy_kinetic`
|
||||
* :c:data:`trace_v_xc`
|
||||
* :c:data:`trace_v_xc_new`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_beta_for_dft_no_core
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_beta_for_dft_no_core (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
density matrix for beta electrons in the MO basis without the core orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_for_dft
|
||||
|
||||
|
||||
|
@ -71,7 +71,7 @@ EZFIO parameters
|
||||
|
||||
Thresholds on generators (fraction of the square of the norm)
|
||||
|
||||
Default: 0.999
|
||||
Default: 0.99
|
||||
|
||||
.. option:: n_int
|
||||
|
||||
@ -119,18 +119,6 @@ EZFIO parameters
|
||||
Weight of the states in state-average calculations.
|
||||
|
||||
|
||||
.. option:: thresh_sym
|
||||
|
||||
Thresholds to check if a determinant is connected with HF
|
||||
|
||||
Default: 1.e-15
|
||||
|
||||
.. option:: pseudo_sym
|
||||
|
||||
If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
@ -3983,37 +3971,6 @@ Subroutines / functions
|
||||
* :c:func:`debug_det`
|
||||
|
||||
|
||||
.. c:function:: connected_to_hf:
|
||||
|
||||
|
||||
File : :file:`determinants/slater_rules.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine connected_to_hf(key_i,yes_no)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`n_int`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`get_excitation_degree`
|
||||
* :c:func:`get_single_excitation`
|
||||
* :c:func:`i_h_j`
|
||||
|
||||
|
||||
.. c:function:: connected_to_ref:
|
||||
|
||||
|
||||
@ -5410,7 +5367,6 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:data:`degree_max_generators`
|
||||
* :c:func:`diag_h_mat_elem_fock`
|
||||
* :c:func:`example_determinants`
|
||||
@ -5743,7 +5699,6 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`diag_h_mat_elem_fock`
|
||||
* :c:func:`get_excitation`
|
||||
* :c:func:`i_h_j`
|
||||
@ -5911,7 +5866,6 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`example_determinants`
|
||||
* :c:func:`get_d0`
|
||||
* :c:func:`get_d1`
|
||||
|
@ -344,94 +344,6 @@ Providers
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: elec_alpha_num_grid_becke
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
|
||||
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: elec_beta_num_grid_becke
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
|
||||
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: mos_grad_in_r_array
|
||||
|
||||
|
||||
@ -555,8 +467,6 @@ Providers
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
|
||||
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
@ -718,8 +628,6 @@ Providers
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
|
||||
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
@ -780,66 +688,6 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_no_core_and_grad_alpha_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_no_core_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_no_core_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_no_core_and_grad_beta_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_no_core_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_no_core_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_grad_2_dm_alpha_at_r
|
||||
|
||||
|
||||
@ -936,55 +784,6 @@ Providers
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: dens_grad_a_b_no_core_and_aos_grad_aos_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
|
||||
|
||||
|
||||
input:
|
||||
|
||||
* r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
|
||||
output:
|
||||
|
||||
* dm_a = alpha density evaluated at r without the core orbitals
|
||||
* dm_b = beta density evaluated at r without the core orbitals
|
||||
* aos_array(i) = ao(i) evaluated at r without the core orbitals
|
||||
* grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
|
||||
* grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
|
||||
* grad_aos_array(1) = X gradient of the aos(i) evaluated at r
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsymv`
|
||||
* :c:func:`give_all_aos_and_grad_at_r`
|
||||
|
||||
|
||||
.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:
|
||||
|
||||
|
||||
@ -1106,35 +905,3 @@ Subroutines / functions
|
||||
* :c:func:`dgemv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
|
||||
.. c:function:: dm_dft_alpha_beta_no_core_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
|
||||
|
||||
|
||||
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
output : dm_a = alpha density evaluated at r(3) without the core orbitals
|
||||
output : dm_b = beta density evaluated at r(3) without the core orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
|
@ -387,6 +387,320 @@ Providers
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_alpha_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_alpha_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_beta_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_beta_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_alpha_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_alpha_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_beta_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_beta_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_xc_alpha_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_xc_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_xc_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_xc_alpha_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_xc_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_xc_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_xc_beta_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_xc_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_xc_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_xc_beta_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_xc_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_xc_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_dft_energy_h_core
|
||||
|
||||
|
||||
|
@ -58,9 +58,7 @@ Providers
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
@ -133,7 +131,6 @@ Providers
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`psi_coef`
|
||||
@ -149,7 +146,6 @@ Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -223,9 +219,7 @@ Providers
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
@ -287,7 +281,6 @@ Providers
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
@ -299,7 +292,6 @@ Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -338,9 +330,7 @@ Providers
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
@ -402,7 +392,6 @@ Providers
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
@ -414,7 +403,6 @@ Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -685,9 +673,7 @@ Subroutines / functions
|
||||
* :c:func:`damping_scf`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:data:`davidson_sze_max`
|
||||
@ -754,7 +740,6 @@ Subroutines / functions
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
@ -767,7 +752,6 @@ Subroutines / functions
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
|
@ -51,7 +51,6 @@ Programs
|
||||
--------
|
||||
|
||||
* :ref:`scf`
|
||||
* :ref:`test`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
@ -80,9 +80,9 @@ Providers
|
||||
|
||||
Molecular orbital coefficients on |AO| basis set
|
||||
|
||||
mo_coef(i,j) = coefficient of the i-th |AO| on the jth |MO|
|
||||
mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo
|
||||
|
||||
mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
|
||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
Needs:
|
||||
|
||||
@ -286,6 +286,7 @@ Providers
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`full_ijkl_bitmask`
|
||||
* :c:data:`int_erf_3_index`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_coef`
|
||||
@ -761,11 +762,8 @@ Subroutines / functions
|
||||
* :c:func:`hcore_guess`
|
||||
* :c:func:`huckel_guess`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`rotate_mos`
|
||||
* :c:func:`save_natural_mos`
|
||||
* :c:func:`save_ortho_mos`
|
||||
* :c:func:`sort_by_fock_energies`
|
||||
* :c:func:`swap_mos`
|
||||
|
||||
Calls:
|
||||
|
||||
|
@ -74,9 +74,7 @@ Providers
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
@ -154,7 +152,6 @@ Providers
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`psi_cas`
|
||||
@ -177,7 +174,6 @@ Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
|
@ -526,7 +526,7 @@ Providers
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii (0:100)
|
||||
double precision, allocatable :: slater_bragg_radii (100)
|
||||
|
||||
|
||||
atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
|
||||
@ -604,7 +604,7 @@ Providers
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii_ua (0:100)
|
||||
double precision, allocatable :: slater_bragg_radii_ua (100)
|
||||
|
||||
|
||||
|
||||
|
@ -165,7 +165,7 @@ Providers
|
||||
double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_num)
|
||||
|
||||
|
||||
Eigenvectors of the Fock matrix in the |MO| basis obtained with level shift.
|
||||
Eigenvectors of the Fock matrix in the MO basis obtained with level shift.
|
||||
|
||||
Needs:
|
||||
|
||||
|
@ -22,12 +22,9 @@ Programs
|
||||
* :ref:`print_ci_vectors`
|
||||
* :ref:`print_e_conv`
|
||||
* :ref:`print_wf`
|
||||
* :ref:`rotate_mos`
|
||||
* :ref:`save_natorb`
|
||||
* :ref:`save_one_e_dm`
|
||||
* :ref:`save_ortho_mos`
|
||||
* :ref:`sort_by_fock_energies`
|
||||
* :ref:`swap_mos`
|
||||
* :ref:`write_integrals_erf`
|
||||
|
||||
Subroutines / functions
|
||||
@ -118,7 +115,6 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_ao_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
|
||||
Called by:
|
||||
@ -133,8 +129,6 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_ao`
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_ao`
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
|
||||
|
||||
|
@ -997,7 +997,6 @@ Subroutines / functions
|
||||
* :c:func:`make_selection_buffer_s2`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:func:`reorder_core_orb`
|
||||
* :c:func:`sort_by_fock_energies`
|
||||
* :c:func:`sort_selection_buffer`
|
||||
|
||||
Calls:
|
||||
|
@ -168,9 +168,7 @@ Index of Providers
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_criterion`
|
||||
* :c:data:`davidson_sze_max`
|
||||
@ -216,9 +214,7 @@ Index of Providers
|
||||
* :c:data:`eigenvectors_fock_matrix_ao`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_alpha_num_grid_becke`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`elec_beta_num_grid_becke`
|
||||
* :c:data:`elec_num`
|
||||
* :c:data:`elec_num_tab`
|
||||
* :c:data:`element_mass`
|
||||
@ -355,7 +351,6 @@ Index of Providers
|
||||
* :c:data:`list_del`
|
||||
* :c:data:`list_del_reverse`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`list_inact_reverse`
|
||||
* :c:data:`list_virt`
|
||||
* :c:data:`list_virt_reverse`
|
||||
@ -446,7 +441,6 @@ Index of Providers
|
||||
* :c:data:`n_double_selectors`
|
||||
* :c:data:`n_generators_bitmask`
|
||||
* :c:data:`n_generators_bitmask_restart`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_int`
|
||||
@ -469,7 +463,6 @@ Index of Providers
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`normalize_dm`
|
||||
* :c:data:`nproc`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`nthreads_pt2`
|
||||
@ -494,7 +487,6 @@ Index of Providers
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_body_dm_mo_beta_one_det`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
@ -503,7 +495,6 @@ Index of Providers
|
||||
* :c:data:`one_e_dm_ao_beta`
|
||||
* :c:data:`one_e_dm_average_mo_for_dft`
|
||||
* :c:data:`one_e_dm_beta_ao_for_dft`
|
||||
* :c:data:`one_e_dm_beta_ao_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_beta_at_r`
|
||||
* :c:data:`one_e_dm_beta_in_r`
|
||||
* :c:data:`one_e_dm_dagger_mo_spin_index`
|
||||
@ -511,16 +502,12 @@ Index of Providers
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_beta`
|
||||
* :c:data:`one_e_dm_mo_beta_average`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_diff`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`one_e_dm_mo_spin_index`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_beta_in_r`
|
||||
* :c:data:`one_e_energy`
|
||||
* :c:data:`one_e_grad_2_dm_alpha_at_r`
|
||||
* :c:data:`one_e_grad_2_dm_beta_at_r`
|
||||
@ -569,6 +556,18 @@ Index of Providers
|
||||
* :c:data:`potential_c_beta_ao_sr_lda`
|
||||
* :c:data:`potential_c_beta_ao_sr_pbe`
|
||||
* :c:data:`potential_c_beta_mo`
|
||||
* :c:data:`potential_sr_c_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_c_alpha_ao_pbe`
|
||||
* :c:data:`potential_sr_c_beta_ao_lda`
|
||||
* :c:data:`potential_sr_c_beta_ao_pbe`
|
||||
* :c:data:`potential_sr_x_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_sr_x_beta_ao_lda`
|
||||
* :c:data:`potential_sr_x_beta_ao_pbe`
|
||||
* :c:data:`potential_sr_xc_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_xc_alpha_ao_pbe`
|
||||
* :c:data:`potential_sr_xc_beta_ao_lda`
|
||||
* :c:data:`potential_sr_xc_beta_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao`
|
||||
* :c:data:`potential_x_alpha_ao_lda`
|
||||
* :c:data:`potential_x_alpha_ao_none`
|
||||
@ -610,7 +609,6 @@ Index of Providers
|
||||
* :c:data:`pseudo_n_k_transp`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_n_kl_transp`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_k_transp`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
@ -681,7 +679,6 @@ Index of Providers
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_mindetinfirstteeth`
|
||||
* :c:data:`pt2_n_0`
|
||||
@ -776,7 +773,6 @@ Index of Providers
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`theta_angular_integration_lebedev`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_diis_nonzero`
|
||||
@ -895,7 +891,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`compute_ao_two_e_integrals`
|
||||
* :c:func:`compute_ao_two_e_integrals_erf`
|
||||
* :c:func:`connect_to_taskserver`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`connected_to_ref`
|
||||
* :c:func:`connected_to_ref_by_single`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
@ -930,7 +925,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`decode_exc`
|
||||
* :c:func:`decode_exc_spin`
|
||||
* :c:func:`delete_selection_buffer`
|
||||
* :c:func:`dens_grad_a_b_no_core_and_aos_grad_aos_at_r`
|
||||
* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r`
|
||||
* :c:func:`derivative_knowles_function`
|
||||
* :c:func:`det_inf`
|
||||
@ -948,7 +942,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`disconnect_from_taskserver_state`
|
||||
* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r`
|
||||
* :c:func:`dm_dft_alpha_beta_at_r`
|
||||
* :c:func:`dm_dft_alpha_beta_no_core_at_r`
|
||||
* :c:func:`do_single_excitation`
|
||||
* :c:func:`dpol`
|
||||
* :c:func:`dpold`
|
||||
@ -1100,21 +1093,11 @@ Index of Subroutines/Functions
|
||||
* :c:func:`h_apply_cis_diexcorg`
|
||||
* :c:func:`h_apply_cis_diexcp`
|
||||
* :c:func:`h_apply_cis_monoexc`
|
||||
* :c:func:`h_apply_cis_sym`
|
||||
* :c:func:`h_apply_cis_sym_diexc`
|
||||
* :c:func:`h_apply_cis_sym_diexcorg`
|
||||
* :c:func:`h_apply_cis_sym_diexcp`
|
||||
* :c:func:`h_apply_cis_sym_monoexc`
|
||||
* :c:func:`h_apply_cisd`
|
||||
* :c:func:`h_apply_cisd_diexc`
|
||||
* :c:func:`h_apply_cisd_diexcorg`
|
||||
* :c:func:`h_apply_cisd_diexcp`
|
||||
* :c:func:`h_apply_cisd_monoexc`
|
||||
* :c:func:`h_apply_cisd_sym`
|
||||
* :c:func:`h_apply_cisd_sym_diexc`
|
||||
* :c:func:`h_apply_cisd_sym_diexcorg`
|
||||
* :c:func:`h_apply_cisd_sym_diexcp`
|
||||
* :c:func:`h_apply_cisd_sym_monoexc`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||||
@ -1338,7 +1321,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`rinteg`
|
||||
* :c:func:`rintgauss`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`rotate_mos`
|
||||
* :c:func:`routine`
|
||||
* :c:func:`routine_e_conv`
|
||||
* :c:func:`routine_example_psi_det`
|
||||
@ -1387,7 +1369,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`set_order_big`
|
||||
* :c:func:`single_excitation_wee`
|
||||
* :c:func:`sort`
|
||||
* :c:func:`sort_by_fock_energies`
|
||||
* :c:func:`sort_dets_ab`
|
||||
* :c:func:`sort_dets_ab_v`
|
||||
* :c:func:`sort_dets_ba_v`
|
||||
@ -1403,12 +1384,10 @@ Index of Subroutines/Functions
|
||||
* :c:func:`spot_isinwf`
|
||||
* :c:func:`step_function_becke`
|
||||
* :c:func:`svd`
|
||||
* :c:func:`swap_mos`
|
||||
* :c:func:`switch_qp_run_to_master`
|
||||
* :c:func:`tamiser`
|
||||
* :c:func:`task_done_to_taskserver`
|
||||
* :c:func:`tasks_done_to_taskserver`
|
||||
* :c:func:`test`
|
||||
* :c:func:`testteethbuilding`
|
||||
* :c:func:`total_memory`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
@ -60,7 +60,6 @@ fci
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_slave_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
Touches:
|
||||
@ -76,7 +75,6 @@ fci
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
@ -85,9 +83,6 @@ fci
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
|
@ -9,15 +9,15 @@ save_one_e_dm
|
||||
|
||||
|
||||
|
||||
Program that computes the one body density on the |MO| and |AO| basis
|
||||
Program that computes the one body density on the |MO| basis
|
||||
for $\alpha$ and $\beta$ electrons from the wave function
|
||||
stored in the |EZFIO| directory, and then saves it into the
|
||||
:ref:`module_aux_quantities`.
|
||||
|
||||
Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
|
||||
and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
|
||||
will automatically ! read this density in the next calculation.
|
||||
This can be used to perform damping on the density in |RSDFT| calculations (see
|
||||
and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically
|
||||
read this density in the next calculation. This can be used to perform
|
||||
damping on the density in |RSDFT| calculations (see
|
||||
:ref:`module_density_for_dft`).
|
||||
|
||||
Needs:
|
||||
|
@ -53,10 +53,6 @@ Usage
|
||||
|
||||
Uninstall the plugin ``plugin_name``.
|
||||
|
||||
.. option:: update
|
||||
|
||||
Update the repositories of the plugins. Should be followed by a re-compilation.
|
||||
|
||||
.. option:: -n, --name=<plugin_name>
|
||||
|
||||
Create a new plugin named ``plugin_name`` (in local repository by default).
|
||||
|
@ -11,29 +11,6 @@ Automatically finds *n*, the number of core electrons. Calls
|
||||
:math:`n/2` first ones which are set as ``Core``. If pseudo-potentials
|
||||
are used, all the |MOs| are set as ``Active``.
|
||||
|
||||
|
||||
========== ========= ======= =======
|
||||
Range Default Small Large
|
||||
========== ========= ======= =======
|
||||
H -> He 0 0 0
|
||||
Li -> Be 0 0 2
|
||||
B -> Ne 2 2 2
|
||||
Na -> Mg 2 2 10
|
||||
Al -> Ar 10 2 10
|
||||
K -> Ca 10 10 18
|
||||
Sc -> Zn 10 10 18
|
||||
Ga -> Kr 18 10 18
|
||||
Rb -> Sr 18 18 36
|
||||
Y -> Cd 18 18 36
|
||||
In -> Xe 36 18 36
|
||||
Cs -> Ba 36 36 54
|
||||
La -> Hg 36 36 54
|
||||
Tl -> Rn 54 36 54
|
||||
Fr -> Ra 54 54 86
|
||||
Ac -> Cn 54 54 86
|
||||
Nh -> Og 86 54 86
|
||||
========== ========= ======= =======
|
||||
|
||||
For elements on the right of the periodic table, `qp_set_frozen_core`
|
||||
will work as expected. But for elements on the left, a small core will
|
||||
be chosen. For example, a Carbon atom will have 2 core electrons, but a
|
||||
@ -44,19 +21,11 @@ Usage
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small) EZFIO_DIR
|
||||
qp_set_frozen_core [-q] EZFIO_DIR
|
||||
|
||||
|
||||
.. option:: -q, --query
|
||||
.. option:: -q
|
||||
|
||||
Prints in the standard output the number of core electrons.
|
||||
|
||||
.. option:: -s, --small
|
||||
|
||||
Use a small core.
|
||||
|
||||
.. option:: -l, --large
|
||||
|
||||
Use a large core.
|
||||
|
||||
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CIS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "CIS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cis \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CISD" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "CISD" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cisd \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CONFIGURE" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "CONFIGURE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
configure \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "DIAGONALIZE_H" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "DIAGONALIZE_H" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
diagonalize_h \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "EXCITED_STATES" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "EXCITED_STATES" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
excited_states \- | Quantum Package >
|
||||
.
|
||||
|
20
man/fci.1
20
man/fci.1
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCI" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCI" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fci \- | Quantum Package >
|
||||
.
|
||||
@ -98,11 +98,9 @@ Calls:
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBrun_slave_cipsi()\fP
|
||||
\fBrun_stochastic_cipsi()\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBrun_stochastic_cipsi()\fP
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
@ -123,12 +121,10 @@ Touches:
|
||||
\fBn_iter\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_occ_pattern\fP
|
||||
.IP \(bu 2
|
||||
\fBc0_weight\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBdistributed_davidson\fP
|
||||
\fBc0_weight\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_coef\fP
|
||||
.IP \(bu 2
|
||||
@ -139,23 +135,17 @@ Touches:
|
||||
\fBpsi_det_size\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_det_sorted_bit\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_occ_pattern\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_e0_denominator\fP
|
||||
\fBpsi_occ_pattern\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_match_weight\fP
|
||||
\fBpsi_energy\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_stoch_istate\fP
|
||||
.IP \(bu 2
|
||||
\fBread_wf\fP
|
||||
.IP \(bu 2
|
||||
\fBstate_average_weight\fP
|
||||
.IP \(bu 2
|
||||
\fBthreshold_generators\fP
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCIDUMP" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCIDUMP" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fcidump \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
four_idx_transform \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "INTERFACES" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "INTERFACES" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
interfaces \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "KS_SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "MOLDEN" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "MOLDEN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
molden \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "NATURAL_ORBITALS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "NATURAL_ORBITALS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
natural_orbitals \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "PLUGINS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
plugins \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,87 +0,0 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_CI_VECTORS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_ci_vectors \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
Print the ground state wave function stored in the \fI\%EZFIO\fP directory
|
||||
in the intermediate normalization.
|
||||
.sp
|
||||
It also prints a lot of information regarding the excitation
|
||||
operators from the reference determinant ! and a first\-order
|
||||
perturbative analysis of the wave function.
|
||||
.sp
|
||||
If the wave function strongly deviates from the first\-order analysis,
|
||||
something funny is going on :)
|
||||
.sp
|
||||
Needs:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBread_wf\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Calls:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBroutine()\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Touches:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBread_wf\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2019, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_E_CONV" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_E_CONV" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_e_conv \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_WF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_WF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_wf \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINTING" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINTING" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
printing \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PT2" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "PT2" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
pt2 \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_convert_output_to_ezfio \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,235 +0,0 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CREATE_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_create_ezfio \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
This command creates an \fI\%EZFIO\fP directory from a standard \fIxyz\fP file or
|
||||
from a \fIz\-matrix\fP file in Gaussian format.
|
||||
.SH USAGE
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio [\-a] \-b <string> [\-c <int>] [\-d <float>]
|
||||
[\-h] [\-m <int>] [\-o EZFIO_DIR] [\-p <string>] [\-x] [\-\-] FILE
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-a, \-\-au
|
||||
If present, input geometry is in atomic units.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-b, \-\-basis=<string>
|
||||
Name of basis set. The basis set is defined as a single string if
|
||||
all the atoms are taken from the same basis set, otherwise specific
|
||||
elements can be defined as follows:
|
||||
.INDENT 7.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
\-b "cc\-pcvdz | H:cc\-pvdz | C:6\-31g"
|
||||
\-b "cc\-pvtz | 1,H:sto\-3g | 3,H:6\-31g"
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
By default, the basis set is obtained from the local database of the.
|
||||
\fIQuantum Package\fP This option is mandatory .
|
||||
.sp
|
||||
If \fB<string>\fP is set to \fBshow\fP, the list of all available basis
|
||||
sets is displayed.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-c, \-\-charge=<int>
|
||||
Total charge of the molecule. Default is 0.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-d, \-\-dummy=<float>
|
||||
Add dummy atoms (X) between atoms when the distance between two atoms
|
||||
is less than x \etimes \esum R_\emathrm{cov}, the covalent radii
|
||||
of the atoms. The default is x=0, so no dummy atom is added.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-h, \-\-help
|
||||
Print the help text and exit
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-m, \-\-multiplicity=<int>
|
||||
Spin multiplicity 2S+1 of the molecule. Default is 1.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-o, \-\-output=EZFIO_DIR
|
||||
Name of the created \fI\%EZFIO\fP directory.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-p <string>, \-\-pseudo=<string>
|
||||
Name of the pseudo\-potential. Follows the same conventions as the basis set.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-x, \-\-cart
|
||||
Compute AOs in the Cartesian basis set (6d, 10f, …)
|
||||
.UNINDENT
|
||||
.SH USING CUSTOM ATOMIC BASIS SETS
|
||||
.sp
|
||||
If a file with the same name as the basis set exists, this file will
|
||||
be read. For example, if the file containing the basis set is named
|
||||
\fBcustom.basis\fP, and the \fIxyz\fP geometry is in \fBmolecule.xyz\fP, the
|
||||
following should be used:
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio \-b custom.basis molecule.xyz
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Basis set files should be given in \fI\%GAMESS\fP format, where the full
|
||||
names of the atoms are given, and the basis sets for each element are
|
||||
separated by a blank line. Here is an example
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
HYDROGEN
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
|
||||
BORON
|
||||
S 8
|
||||
1 4570.0000000 0.0006960
|
||||
2 685.9000000 0.0053530
|
||||
3 156.5000000 0.0271340
|
||||
4 44.4700000 0.1013800
|
||||
5 14.4800000 0.2720550
|
||||
6 5.1310000 0.4484030
|
||||
7 1.8980000 0.2901230
|
||||
8 0.3329000 0.0143220
|
||||
S 8
|
||||
1 4570.0000000 \-0.0001390
|
||||
2 685.9000000 \-0.0010970
|
||||
3 156.5000000 \-0.0054440
|
||||
4 44.4700000 \-0.0219160
|
||||
5 14.4800000 \-0.0597510
|
||||
6 5.1310000 \-0.1387320
|
||||
7 1.8980000 \-0.1314820
|
||||
8 0.3329000 0.5395260
|
||||
S 1
|
||||
1 0.1043000 1.0000000
|
||||
P 3
|
||||
1 6.0010000 0.0354810
|
||||
2 1.2410000 0.1980720
|
||||
3 0.3364000 0.5052300
|
||||
P 1
|
||||
1 0.0953800 1.0000000
|
||||
D 1
|
||||
1 0.3430000 1.0000000
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH USING CUSTOM PSEUDO-POTENTIALS
|
||||
.sp
|
||||
As for the basis set, if a file with the same name as the
|
||||
pseudo\-potential exists, this file will be read. For example, if the
|
||||
file containing the custom pseudo\-potential is named \fBcustom.pseudo\fP,
|
||||
the basis set is named \fBcustom.basis\fP, and the \fIxyz\fP geometry is in
|
||||
\fBmolecule.xyz\fP, the following command should be used
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio \-b custom.basis \-p custom.pseudo molecule.xyz
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Pseudo\-potential files should be given in a format very close to
|
||||
\fI\%GAMESS\fP format. The first line should be formatted as \fB%s GEN %d %d\fP
|
||||
where the first string is the chemical symbol, the first integer is
|
||||
the number of core electrons to be removed and the second integer is
|
||||
LMAX+1 as in \fI\%GAMESS\fP format. The pseudo\-potential for each element are
|
||||
separated by a blank line. Here is an example
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
Ne GEN 2 1
|
||||
3
|
||||
8.00000000 1 10.74945199
|
||||
85.99561593 3 10.19801460
|
||||
\-56.79004456 2 10.18694048
|
||||
1
|
||||
55.11144535 2 12.85042963
|
||||
|
||||
F GEN 2 1
|
||||
3
|
||||
7.00000000 1 11.39210685
|
||||
79.74474797 3 10.74911370
|
||||
\-49.45159098 2 10.45120693
|
||||
1
|
||||
50.25646328 2 11.30345826
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2019, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EDIT" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EDIT" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_edit \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_export_as_tgz \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_PLUGINS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_plugins \- | Quantum Package >
|
||||
.
|
||||
@ -93,11 +93,6 @@ Uninstall the plugin \fBplugin_name\fP\&.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B update
|
||||
Update the repositories of the plugins. Should be followed by a re\-compilation.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-n, \-\-name=<plugin_name>
|
||||
Create a new plugin named \fBplugin_name\fP (in local repository by default).
|
||||
.UNINDENT
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RESET" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RESET" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_reset \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RUN" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RUN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_run \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_frozen_core \- | Quantum Package >
|
||||
.
|
||||
@ -35,191 +35,6 @@ Automatically finds \fIn\fP, the number of core electrons. Calls
|
||||
qp_set_mo_class setting all MOs as \fBActive\fP, except the
|
||||
n/2 first ones which are set as \fBCore\fP\&. If pseudo\-potentials
|
||||
are used, all the MOs are set as \fBActive\fP\&.
|
||||
.TS
|
||||
center;
|
||||
|l|l|l|l|.
|
||||
_
|
||||
T{
|
||||
Range
|
||||
T} T{
|
||||
Default
|
||||
T} T{
|
||||
Small
|
||||
T} T{
|
||||
Large
|
||||
T}
|
||||
_
|
||||
T{
|
||||
H \-> He
|
||||
T} T{
|
||||
0
|
||||
T} T{
|
||||
0
|
||||
T} T{
|
||||
0
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Li \-> Be
|
||||
T} T{
|
||||
0
|
||||
T} T{
|
||||
0
|
||||
T} T{
|
||||
2
|
||||
T}
|
||||
_
|
||||
T{
|
||||
B \-> Ne
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
2
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Na \-> Mg
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
10
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Al \-> Ar
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
10
|
||||
T}
|
||||
_
|
||||
T{
|
||||
K \-> Ca
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
18
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Sc \-> Zn
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
18
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Ga \-> Kr
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
18
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Rb \-> Sr
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
36
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Y \-> Cd
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
36
|
||||
T}
|
||||
_
|
||||
T{
|
||||
In \-> Xe
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
36
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Cs \-> Ba
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
54
|
||||
T}
|
||||
_
|
||||
T{
|
||||
La \-> Hg
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
54
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Tl \-> Rn
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
54
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Fr \-> Ra
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
86
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Ac \-> Cn
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
86
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Nh \-> Og
|
||||
T} T{
|
||||
86
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
86
|
||||
T}
|
||||
_
|
||||
.TE
|
||||
.sp
|
||||
For elements on the right of the periodic table, \fIqp_set_frozen_core\fP
|
||||
will work as expected. But for elements on the left, a small core will
|
||||
@ -231,26 +46,16 @@ Lithium atom will have zero.
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_set_frozen_core [\-q|\-\-query] [(\-l|\-s|\-\-large|\-\-small) EZFIO_DIR
|
||||
qp_set_frozen_core [\-q] EZFIO_DIR
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-q, \-\-query
|
||||
.B \-q
|
||||
Prints in the standard output the number of core electrons.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-s, \-\-small
|
||||
Use a small core.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-l, \-\-large
|
||||
Use a large core.
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_MO_CLASS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_MO_CLASS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_mo_class \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_STOP" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_STOP" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_stop \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_UPDATE" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_UPDATE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_update \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QPSH" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "QPSH" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qpsh \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "RS_KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "RS_KS_SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
rs_ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_NATORB" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_NATORB" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_natorb \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ONE_E_DM" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ONE_E_DM" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_one_e_dm \- | Quantum Package >
|
||||
.
|
||||
@ -32,15 +32,15 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
..
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
Program that computes the one body density on the MO and AO basis
|
||||
Program that computes the one body density on the MO basis
|
||||
for $alpha$ and $beta$ electrons from the wave function
|
||||
stored in the \fI\%EZFIO\fP directory, and then saves it into the
|
||||
module_aux_quantities\&.
|
||||
.sp
|
||||
Then, the global variable \fBaux_quantities data_one_e_dm_alpha_mo\fP
|
||||
and \fBaux_quantities data_one_e_dm_beta_mo\fP (and the corresponding for AO)
|
||||
will automatically ! read this density in the next calculation.
|
||||
This can be used to perform damping on the density in RSDFT calculations (see
|
||||
and \fBaux_quantities data_one_e_dm_beta_mo\fP will automatically
|
||||
read this density in the next calculation. This can be used to perform
|
||||
damping on the density in RSDFT calculations (see
|
||||
module_density_for_dft).
|
||||
.sp
|
||||
Needs:
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ORTHO_MOS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ORTHO_MOS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_ortho_mos \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
scf \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
write_integrals_erf \- | Quantum Package >
|
||||
.
|
||||
|
1043
ocaml/Element.ml
1043
ocaml/Element.ml
File diff suppressed because it is too large
Load Diff
@ -1,18 +1,13 @@
|
||||
exception ElementError of string
|
||||
|
||||
type t = X
|
||||
|
||||
type t =
|
||||
|X
|
||||
|H |He
|
||||
|Li|Be |B |C |N |O |F |Ne
|
||||
|Na|Mg |Al|Si|P |S |Cl|Ar
|
||||
|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
|
||||
|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
|
||||
|Cs|Ba|La|Hf|Ta|W |Re|Os|Ir|Pt|Au|Hg|Tl|Pb|Bi|Po|At|Rn
|
||||
|Fr|Ra|Ac|Rf|Db|Sg|Bh|Hs|Mt|Ds|Rg|Cn|Nh|Fl|Mc|Lv|Ts|Og
|
||||
|
||||
|Ce|Pr|Nd|Pm|Sm|Eu|Gd|Tb|Dy|Ho|Er|Tm|Yb|Lu
|
||||
|Th|Pa|U |Np|Pu|Am|Cm|Bk|Cf|Es|Fm|Md|No|Lr
|
||||
|
||||
|Pt
|
||||
[@@deriving sexp]
|
||||
|
||||
(** String conversion functions *)
|
||||
@ -24,5 +19,5 @@ val to_long_string : t -> string
|
||||
val to_charge : t -> Charge.t
|
||||
val of_charge : Charge.t -> t
|
||||
val covalent_radius : t -> Qptypes.Positive_float.t
|
||||
val vdw_radius : t -> Qptypes.Positive_float.t option
|
||||
val vdw_radius : t -> Qptypes.Positive_float.t
|
||||
val mass : t -> Qptypes.Positive_float.t
|
||||
|
@ -1,23 +0,0 @@
|
||||
subroutine extract_cas
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Replaces the total wave function by the normalized projection on the CAS.
|
||||
END_DOC
|
||||
|
||||
integer :: i,j,k
|
||||
do k=1,N_states
|
||||
do j=1,N_det_generators
|
||||
psi_coef(j,k) = psi_coef_generators(j,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j=1,N_det_generators
|
||||
do k=1,N_int
|
||||
psi_det(k,1,j) = psi_det_generators(k,1,j)
|
||||
psi_det(k,2,j) = psi_det_generators(k,2,j)
|
||||
enddo
|
||||
enddo
|
||||
N_det = N_det_generators
|
||||
|
||||
SOFT_TOUCH N_det psi_det psi_coef
|
||||
end
|
Loading…
Reference in New Issue
Block a user