Merge pull request #134 from the-hampel/2.2.x

fixed a slicing bug for the calculation of the target density of the VASP converter
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.
2020-03-31 14:56:17 +02:00 · 2020-03-27 17:50:50 -04:00
1 changed files with 1 additions and 1 deletions
--- a/python/converters/plovasp/proj_group.py
+++ b/python/converters/plovasp/proj_group.py
@ -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
Author	SHA1	Message	Date
Markus Aichhorn	e382b0a357	Merge pull request #134 from the-hampel/2.2.x fixed a slicing bug for the calculation of the target density of the VASP converter	2020-03-31 14:56:17 +02:00
Alexander Hampel	a56872c277	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.	2020-03-27 17:50:50 -04:00