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Better handling of normf=1

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This commit is contained in:
Anthony Scemama 2022-06-29 15:38:03 +02:00
parent f629fc993e
commit b1c91c205b
1 changed files with 7 additions and 1 deletions
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8
bin/qp_convert_output_to_ezfio
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@ -146,7 +146,13 @@ def write_ezfio(res, filename):
ezfio.set_ao_basis_ao_nucl(at)
ezfio.set_ao_basis_ao_prim_num(num_prim)
ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
ezfio.set_ao_basis_ao_normalized(False)
try:
if res.normf == 0:
ezfio.set_ao_basis_ao_normalized(True)
elif res.normf == 1:
ezfio.set_ao_basis_ao_normalized(False)
except:
ezfio.set_ao_basis_ao_normalized(True)
# ~#~#~#~#~#~#~ #
# P a r s i n g #