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added ao_num, df_num to converter

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This commit is contained in:
Kevin Gasperich 2020-02-10 08:36:11 -06:00
parent f9ec0e9cff
commit 85f4ca3121
1 changed files with 2 additions and 1 deletions
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src/utils_periodic/create_ezfio_complex_3idx.py
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@ -19,7 +19,8 @@ ezfio.electrons_elec_beta_num = qph5['electrons'].attrs['elec_beta_num']
nucl_num = qph5['nuclei'].attrs['nucl_num'] nucl_num = qph5['nuclei'].attrs['nucl_num']
kpt_num = qph5['nuclei'].attrs['kpt_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'] mo_num = qph5['mo_basis'].attrs['mo_num']
ezfio.set_mo_basis_mo_num(mo_num) ezfio.set_mo_basis_mo_num(mo_num)