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Better handling of normf=1
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@ -147,11 +147,15 @@ def write_ezfio(res, filename):
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ezfio.set_ao_basis_ao_prim_num(num_prim)
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ezfio.set_ao_basis_ao_prim_num(num_prim)
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ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
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ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
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try:
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try:
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if res.normf == 0:
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normf = res.normf
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if normf == 0:
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ezfio.set_ao_basis_ao_normalized(True)
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ezfio.set_ao_basis_ao_normalized(True)
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elif res.normf == 1:
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elif normf == 1:
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ezfio.set_ao_basis_ao_normalized(False)
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ezfio.set_ao_basis_ao_normalized(False)
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except:
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else:
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print("BUG in NORMF")
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sys.exit(0)
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except AttributeError:
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ezfio.set_ao_basis_ao_normalized(True)
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ezfio.set_ao_basis_ao_normalized(True)
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# ~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~ #
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