From 0e6ebdc5a2f806297bdb8eb6cc46d901ed4a7167 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 29 Jun 2022 15:43:35 +0200 Subject: [PATCH] Better handling of normf=1 --- bin/qp_convert_output_to_ezfio | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index a6bbcf85..e7c44b37 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -147,11 +147,15 @@ def write_ezfio(res, filename): ezfio.set_ao_basis_ao_prim_num(num_prim) ezfio.set_ao_basis_ao_power(power_x + power_y + power_z) try: - if res.normf == 0: + normf = res.normf + if normf == 0: ezfio.set_ao_basis_ao_normalized(True) - elif res.normf == 1: + elif normf == 1: 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) # ~#~#~#~#~#~#~ #