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https://gitlab.com/scemama/qp_plugins_scemama.git
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Minor changes
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@ -31,11 +31,11 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
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call write_int(6,N_det_generators,'Number of generators')
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call write_int(6,N_det_generators,'Number of generators')
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det,N_states) ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,N_det) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (N_det,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
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&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (N_det) ]
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! For Single reference wave functions, the generator is the
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@ -248,7 +248,10 @@ def write_ezfio(trexio_filename, filename):
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"ROHF" : "Canonical",
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"ROHF" : "Canonical",
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"UHF" : "Canonical",
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"UHF" : "Canonical",
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"Natural": "Natural" }
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"Natural": "Natural" }
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try:
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label = labels[trexio.read_mo_type(trexio_file)]
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label = labels[trexio.read_mo_type(trexio_file)]
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except KeyError:
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label = "Canonical"
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ezfio.set_mo_basis_mo_label(label)
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ezfio.set_mo_basis_mo_label(label)
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try:
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try:
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@ -369,7 +372,8 @@ def get_full_path(file_path):
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if __name__ == '__main__':
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if __name__ == '__main__':
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ARGUMENTS = docopt(__doc__)
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ARGUMENTS = docopt(__doc__)
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trexio_filename = get_full_path(ARGUMENTS['FILE'])
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FILE = ARGUMENTS['FILE']
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trexio_filename = get_full_path(FILE)
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if ARGUMENTS["--output"]:
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if ARGUMENTS["--output"]:
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EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
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EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
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