diff --git a/bin/qp_convert_h5_to_ezfio b/bin/qp_convert_h5_to_ezfio index f1782867..b2c3a4a3 100755 --- a/bin/qp_convert_h5_to_ezfio +++ b/bin/qp_convert_h5_to_ezfio @@ -232,11 +232,13 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True): #TODO with h5py.File(qph5path,'r') as qph5: kconserv = qph5['nuclei/kconserv'][()].tolist() + minusk = qph5['Hamiltonian']['MinusK'][:]+1 + QKTok2 = qph5['Hamiltonian']['QPTok2'][:]+1 ezfio.set_nuclei_kconserv(kconserv) ezfio.set_nuclei_io_kconserv('Read') - # qktok2 - # minuxk + ezfio.set_nuclei_minusk(minusk) + ezfio.set_nuclei_qktok2(QKTok2) # kpt_sparse_map # unique_kpt_num # io_kpt_symm @@ -778,6 +780,7 @@ def convert_cplx(filename,qph5path): ezfio.set_nuclei_kconserv(kconserv) ezfio.set_nuclei_io_kconserv('Read') + ########################################## # # # Integrals Bi #