mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-08-29 23:43:43 +02:00
Minor changes
This commit is contained in:
parent
44ef244fc0
commit
bb3b69e62b
@ -31,11 +31,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
|
||||
call write_int(6,N_det_generators,'Number of generators')
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
|
||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
|
||||
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! For Single reference wave functions, the generator is the
|
||||
|
@ -248,7 +248,10 @@ def write_ezfio(trexio_filename, filename):
|
||||
"ROHF" : "Canonical",
|
||||
"UHF" : "Canonical",
|
||||
"Natural": "Natural" }
|
||||
label = labels[trexio.read_mo_type(trexio_file)]
|
||||
try:
|
||||
label = labels[trexio.read_mo_type(trexio_file)]
|
||||
except KeyError:
|
||||
label = "Canonical"
|
||||
ezfio.set_mo_basis_mo_label(label)
|
||||
|
||||
try:
|
||||
@ -369,7 +372,8 @@ def get_full_path(file_path):
|
||||
if __name__ == '__main__':
|
||||
ARGUMENTS = docopt(__doc__)
|
||||
|
||||
trexio_filename = get_full_path(ARGUMENTS['FILE'])
|
||||
FILE = ARGUMENTS['FILE']
|
||||
trexio_filename = get_full_path(FILE)
|
||||
|
||||
if ARGUMENTS["--output"]:
|
||||
EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
|
||||
|
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user