LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-21 11:53:41 +01:00
Code Issues Releases Wiki Activity

fixed a slicing bug for the calculation of the target density in the VASP converter, which selected 1 band less in the correlated window than required.

Browse Source
This commit is contained in:
Alexander Hampel 2020-03-24 12:50:09 -04:00
parent 7d1b16136f
commit a56872c277
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
python/converters/plovasp/proj_group.py
View File

@ -94,7 +94,7 @@ class ProjectorGroup:
for isp in xrange(ns_band):
for ik in xrange(nk):
ib1 = self.ib_win[ik, isp, 0]
ib2 = self.ib_win[ik, isp, 1]
ib2 = self.ib_win[ik, isp, 1]+1
occ = el_struct.ferw[isp, ik, ib1:ib2]
kwght = el_struct.kmesh['kweights'][ik]
self.nelect += occ.sum() * kwght * rspin