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Fixed qp_convert

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This commit is contained in:
Anthony Scemama 2023-01-09 11:00:07 +01:00
parent 1a12e7f308
commit b4f233ae85
1 changed files with 3 additions and 3 deletions
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6
bin/qp_convert_output_to_ezfio
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@ -162,11 +162,11 @@ def write_ezfio(res, filename):
# P a r s i n g # # P a r s i n g #
# ~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~ #
prim_num_max = ezfio.get_ao_basis_ao_prim_num_max() prim_num_max = max(ezfio.get_ao_basis_ao_prim_num())
ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
for i in range(len(res.basis)): for i in range(len(res.basis)):
coefficient[ coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)] exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)]
coefficient = reduce(lambda x, y: x + y, coefficient, []) coefficient = reduce(lambda x, y: x + y, coefficient, [])