PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Code Releases Activity

fixed typo

Browse Source
This commit is contained in:
Kevin Gasperich 2020-09-11 14:34:21 -05:00
parent 645911c910
commit 56a41e6eef
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
bin/qp_convert_h5_to_ezfio
View File

@ -277,7 +277,7 @@ def convert_kpts(filename,qph5path,qmcpack=True):
if qmcpack:
try:
with h5py.File(qph5path,'r') as qph5:
ezfio.set_qmcpack2_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
ezfio.set_qmcpack_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
ezfio.set_qmcpack_qmc_nshell(qph5['qmcpack'].attrs['qmc_nshell'])
ezfio.set_qmcpack_qmc_prim_num_max(qph5['qmcpack'].attrs['qmc_prim_num_max'])
ezfio.set_qmcpack_qmc_nucl(qph5['qmcpack/qmc_nucl'][()].tolist())