PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-09-12 22:08:31 +02:00
Code Releases Activity

kpt loop range in nexus script

Browse Source
This commit is contained in:
Kevin Gasperich 2020-03-31 14:32:26 -05:00
parent 1efe61efd0
commit ee40465648
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/utils_complex/generate_pyscf_twists.py
View File

@ -81,7 +81,7 @@ $system
$twistinfo $twistinfo
pwd_top = os.path.dirname(os.path.realpath(__file__)) pwd_top = os.path.dirname(os.path.realpath(__file__))
for i in range(2,3): for i in range(len(allkpts)):
jobdir=pwd_top + '/twist-{:02d}/'.format(i) jobdir=pwd_top + '/twist-{:02d}/'.format(i)
if not restart: if not restart:
os.mkdir(jobdir) os.mkdir(jobdir)