From b1c91c205b98a2ea36c44d1870e4ef2e4206af95 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 29 Jun 2022 15:38:03 +0200 Subject: [PATCH] Better handling of normf=1 --- bin/qp_convert_output_to_ezfio | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 4c440dd9..a6bbcf85 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -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 #