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Bug fix: effective charges dF/dE + LSDA + US were wrong. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5485 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2009-03-27 15:54:42 +00:00
parent fc454d325f
commit 102802163b
1 changed files with 3 additions and 2 deletions
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5
PH/zstar_eu_us.f90
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@ -22,7 +22,7 @@ subroutine zstar_eu_us
USE klist, ONLY : xk, wk
USE gvect, ONLY : nrxx, nr1,nr2,nr3
USE gsmooth, ONLY : nrxxs, doublegrid
USE lsda_mod, ONLY : nspin
USE lsda_mod, ONLY : nspin, current_spin, isk, lsda
USE io_files, ONLY : iunigk
USE uspp, ONLY : okvan, nkb, vkb
USE wvfct, ONLY : nbnd, npw, npwx, igk
@ -90,6 +90,7 @@ subroutine zstar_eu_us
if (nksq.gt.1) read (iunigk) npw, igk
npwq = npw
if (nksq.gt.1) call davcio (evc, lrwfc, iuwfc, ik, - 1)
if (lsda) current_spin = isk (ik)
call init_us_2 (npw, igk, xk(1,ik), vkb)
weight = wk (ik)
do jpol = 1, 3
@ -99,7 +100,7 @@ subroutine zstar_eu_us
call incdrhoscf_nc (dvscf(1,1,jpol),weight,ik, &
dbecsum_nc(1,1,1,1,jpol))
else
call incdrhoscf (dvscf(1,1,jpol),weight,ik, dbecsum(1,1,1,jpol))
call incdrhoscf (dvscf(1,current_spin,jpol),weight,ik, dbecsum(1,1,current_spin,jpol))
endif
end do
end do