LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-06-26 15:12:14 +02:00
Code Issues Releases Wiki Activity

Update qp_convert_qmcpack_to_ezfio.py

Browse Source
This commit is contained in:
Thomas Applencourt 2017-07-14 22:52:27 -05:00 committed by GitHub
parent 68e9657a7a
commit a8edfa0490
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
View File

@ -350,7 +350,7 @@ psi_coef = psi_coef[state]
encode = 8*bit_kind
decode = lambda det: ''.join("{0:b}".format(i)[::-1].ljust(encode,'0') for i in det)
decode = lambda det: ''.join("{0:b}".format(i)[::-1].ljust(encode,'0') for i in det)[:mo_num]
for coef, (det_a, det_b) in zip(psi_coef, psi_det):
print coef