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

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fixed a slicing bug for the calculation of the target density of the VASP converter
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Markus Aichhorn 2020-03-31 14:56:17 +02:00 committed by GitHub
commit e382b0a357
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python/converters/plovasp/proj_group.py
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@ -94,7 +94,7 @@ class ProjectorGroup:
for isp in xrange(ns_band): for isp in xrange(ns_band):
for ik in xrange(nk): for ik in xrange(nk):
ib1 = self.ib_win[ik, isp, 0] 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] occ = el_struct.ferw[isp, ik, ib1:ib2]
kwght = el_struct.kmesh['kweights'][ik] kwght = el_struct.kmesh['kweights'][ik]
self.nelect += occ.sum() * kwght * rspin self.nelect += occ.sum() * kwght * rspin