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Better handling of normf=1
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This commit is contained in:
Anthony Scemama 2022-06-29 15:43:35 +02:00
parent b1c91c205b
commit 0e6ebdc5a2
1 changed files with 7 additions and 3 deletions
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10
bin/qp_convert_output_to_ezfio
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@ -147,11 +147,15 @@ def write_ezfio(res, filename):
ezfio.set_ao_basis_ao_prim_num(num_prim) 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_power(power_x + power_y + power_z)
try: try:
if res.normf == 0: normf = res.normf
if normf == 0:
ezfio.set_ao_basis_ao_normalized(True) ezfio.set_ao_basis_ao_normalized(True)
elif res.normf == 1: elif normf == 1:
ezfio.set_ao_basis_ao_normalized(False) ezfio.set_ao_basis_ao_normalized(False)
except: else:
print("BUG in NORMF")
sys.exit(0)
except AttributeError:
ezfio.set_ao_basis_ao_normalized(True) ezfio.set_ao_basis_ao_normalized(True)
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