From 85f4ca312194684e3d31fdc4ec42df22b368ef58 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Mon, 10 Feb 2020 08:36:11 -0600 Subject: [PATCH] added ao_num, df_num to converter --- src/utils_periodic/create_ezfio_complex_3idx.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/utils_periodic/create_ezfio_complex_3idx.py b/src/utils_periodic/create_ezfio_complex_3idx.py index d0bacf81..c0315d1e 100755 --- a/src/utils_periodic/create_ezfio_complex_3idx.py +++ b/src/utils_periodic/create_ezfio_complex_3idx.py @@ -19,7 +19,8 @@ ezfio.electrons_elec_beta_num = qph5['electrons'].attrs['elec_beta_num'] nucl_num = qph5['nuclei'].attrs['nucl_num'] kpt_num = qph5['nuclei'].attrs['kpt_num'] -#df_num = qph5['???'].attrs['df_num'] +df_num = qph5['ao_basis'].attrs['df_num'] +ao_num = qph5['ao_basis'].attrs['ao_num'] mo_num = qph5['mo_basis'].attrs['mo_num'] ezfio.set_mo_basis_mo_num(mo_num)