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This commit is contained in:
Anthony Scemama 2022-05-25 14:58:35 +02:00
parent 44ef244fc0
commit bb3b69e62b
3 changed files with 2898 additions and 1390 deletions
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10
devel/cassdtq/generators.irp.f
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@ -31,11 +31,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
call write_int(6,N_det_generators,'Number of generators') call write_int(6,N_det_generators,'Number of generators')
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ] BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ] &BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ] &BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ] &BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! For Single reference wave functions, the generator is the ! For Single reference wave functions, the generator is the

6
devel/trexio/qp_import_trexio.py
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@ -248,7 +248,10 @@ def write_ezfio(trexio_filename, filename):
"ROHF" : "Canonical", "ROHF" : "Canonical",
"UHF" : "Canonical", "UHF" : "Canonical",
"Natural": "Natural" } "Natural": "Natural" }
try:
label = labels[trexio.read_mo_type(trexio_file)] label = labels[trexio.read_mo_type(trexio_file)]
except KeyError:
label = "Canonical"
ezfio.set_mo_basis_mo_label(label) ezfio.set_mo_basis_mo_label(label)
try: try:
@ -369,7 +372,8 @@ def get_full_path(file_path):
if __name__ == '__main__': if __name__ == '__main__':
ARGUMENTS = docopt(__doc__) ARGUMENTS = docopt(__doc__)
trexio_filename = get_full_path(ARGUMENTS['FILE']) FILE = ARGUMENTS['FILE']
trexio_filename = get_full_path(FILE)
if ARGUMENTS["--output"]: if ARGUMENTS["--output"]:
EZFIO_FILE = get_full_path(ARGUMENTS["--output"]) EZFIO_FILE = get_full_path(ARGUMENTS["--output"])

4250
devel/trexio/trexio_f.f90
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