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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.

This commit is contained in:
Alexander Hampel 2020-03-24 12:50:09 -04:00
parent 7d1b16136f
commit a56872c277

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