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US charge in real space should no longer be summed over k-points 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13973 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2017-10-31 06:15:38 +00:00
parent 4fc220aef9
commit 22100addc9
1 changed files with 1 additions and 3 deletions
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PW/src/realus.f90
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@ -1161,7 +1161,6 @@ MODULE realus
USE uspp_param, ONLY : upf, nh
USE noncollin_module, ONLY : noncolin, nspin_mag, nspin_lsda
USE spin_orb, ONLY : domag
USE mp_pools, ONLY : inter_pool_comm
USE mp_bands, ONLY : intra_bgrp_comm
USE mp, ONLY : mp_sum
@ -1208,11 +1207,10 @@ MODULE realus
!
ENDDO
!
! ... check the integral of the total charge
! ... check the total charge (must not be summed on k-points)
!
charge = sum( rho_1(:,1:nspin_lsda) )*omega / ( dfftp%nr1*dfftp%nr2*dfftp%nr3 )
CALL mp_sum( charge , intra_bgrp_comm )
CALL mp_sum( charge , inter_pool_comm )
#if defined (__DEBUG)
write (stdout,*) 'charge before rescaling ', charge
#endif