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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.

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Alexander Hampel 2020-03-24 12:50:09 -04:00
parent 321bf87e8a
commit a4020297b1
1 changed files with 1 additions and 1 deletions
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python/converters/plovasp/proj_group.py
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@ -115,7 +115,7 @@ 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