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Fix ao_prim_num_max

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This commit is contained in:
Anthony Scemama 2023-01-31 16:20:50 +01:00
parent 4c69fa2010
commit ef2a4bfa2f
1 changed files with 4 additions and 3 deletions
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7
bin/qp_convert_output_to_ezfio
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@ -142,6 +142,9 @@ def write_ezfio(res, filename):
# W r i t e # # W r i t e #
# ~#~#~#~#~ # # ~#~#~#~#~ #
prim_num_max = max(num_prim)
ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
ezfio.set_ao_basis_ao_num(len(res.basis)) ezfio.set_ao_basis_ao_num(len(res.basis))
ezfio.set_ao_basis_ao_nucl(at) ezfio.set_ao_basis_ao_nucl(at)
ezfio.set_ao_basis_ao_prim_num(num_prim) ezfio.set_ao_basis_ao_prim_num(num_prim)
@ -162,11 +165,9 @@ 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()
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, [])