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add kpt_sparse_map

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This commit is contained in:
amandadumi 2022-05-18 16:28:45 -04:00 committed by Kevin Gasperich
parent 0911a1c4de
commit 07c773b813
1 changed files with 10 additions and 1 deletions
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11
bin/qp_convert_h5_to_ezfio
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@ -235,11 +235,20 @@ def convert_kpts_cd(filename,qph5path,qmcpack=True):
minusk = qph5['Hamiltonian']['MinusK'][:]+1 minusk = qph5['Hamiltonian']['MinusK'][:]+1
QKTok2 = qph5['Hamiltonian']['QPTok2'][:]+1 QKTok2 = qph5['Hamiltonian']['QPTok2'][:]+1
unique_kpt_num = len(qph5['Hamiltonian']['KPFactorized']) unique_kpt_num = len(qph5['Hamiltonian']['KPFactorized'])
unique_k_idx = []
for i in qph5['Hamiltonian']['KPFactorized'].keys():
unique_k_idx.append(int(i[1:])+1)
kpt_sparse_map = np.zeros(kpt_num)
for i in range(kpt_num):
if i+1 is in uniq_k_idx:
kpt_sparse_map[i] = i+1
else:
kpt_sparse_map[i] = -minusk[i]
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_kpt_sparse_map(kpt_sparse_map)
ezfio.set_nuclei_unique_kpt_num(unique_kpt_num) ezfio.set_nuclei_unique_kpt_num(unique_kpt_num)
# kpt_sparse_map # kpt_sparse_map
# unique_kpt_num # unique_kpt_num