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Set unique kpt num based on number of Ls availible in hdf5 file

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Shiv Upadhyay 2022-05-18 15:11:12 -04:00 committed by Kevin Gasperich
parent 9d9cb32fd6
commit 99ce2d7418
1 changed files with 4 additions and 0 deletions
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4
bin/qp_convert_h5_to_ezfio
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@ -234,11 +234,15 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
kconserv = qph5['nuclei/kconserv'][()].tolist() kconserv = qph5['nuclei/kconserv'][()].tolist()
minusk = qph5['Hamiltonian']['MinusK'][:]+1 minusk = qph5['Hamiltonian']['MinusK'][:]+1
QKTok2 = qph5['Hamiltonian']['QPTok2'][:]+1 QKTok2 = qph5['Hamiltonian']['QPTok2'][:]+1
unique_kpt_num = 1
while f'L{i}' in qph5['Hamiltonian']['KPFactorized'].keys():
unique_kpt_num += 1
ezfio.set_nuclei_kconserv(kconserv) ezfio.set_nuclei_kconserv(kconserv)
ezfio.set_nuclei_io_kconserv('Read') ezfio.set_nuclei_io_kconserv('Read')
ezfio.set_nuclei_minusk(minusk) ezfio.set_nuclei_minusk(minusk)
ezfio.set_nuclei_qktok2(QKTok2) ezfio.set_nuclei_qktok2(QKTok2)
ezfio.set_nuclei_unique_kpt_num(unique_kpt_num)
# kpt_sparse_map # kpt_sparse_map
# unique_kpt_num # unique_kpt_num
# io_kpt_symm # io_kpt_symm