diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio index b2c3a4a3..b43fb2c9 100755 --- a/bin/qp_convert_h5_to_ezfio +++ b/bin/qp_convert_h5_to_ezfio @@ -234,11 +234,15 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True): kconserv = qph5['nuclei/kconserv'][()].tolist() minusk = qph5['Hamiltonian']['MinusK'][:]+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_io_kconserv('Read') ezfio.set_nuclei_minusk(minusk) ezfio.set_nuclei_qktok2(QKTok2) + ezfio.set_nuclei_unique_kpt_num(unique_kpt_num) # kpt_sparse_map # unique_kpt_num # io_kpt_symm