PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-19 04:22:32 +01:00
Code Releases Activity

minusk and qktok2 parse

Browse Source
This commit is contained in:
amandadumi 2022-05-18 14:50:03 -04:00 committed by Kevin Gasperich
parent e63c95c9ed
commit 9d9cb32fd6
1 changed files with 5 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
bin/qp_convert_h5_to_ezfio
View File

@ -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 #