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DFT+U should now work in CP together with "task groups" 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10650 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2013-12-29 09:39:14 +00:00
parent f55fbe392a
commit 077f7e40d6
1 changed files with 20 additions and 11 deletions
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31
CPV/src/runcp.f90
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@ -121,7 +121,7 @@
IF( dffts%have_task_groups ) THEN
!
! The potential in rhos is distributed accros all processors
! The potential in rhos is distributed across all processors
! We need to redistribute it so that it is completely contained in the
! processors of an orbital TASK-GROUP
!
@ -152,9 +152,6 @@
if( tefield .OR. tefield2 ) then
CALL errore( ' runcp_uspp ', ' electric field with task group not implemented yet ', 1 )
end if
if( lda_plus_u ) then
CALL errore( ' runcp_uspp ', ' lda_plus_u with task group not implemented yet ', 1 )
end if
IF( nspin > 1 .AND. ispin_bgrp(i) /= ispin_bgrp( MIN( nbsp_bgrp, i+incr-1 ) ) ) THEN
@ -215,19 +212,31 @@
CALL dforce( i, bec_bgrp, vkb, c0_bgrp, c2, c3, tg_rhos, tg_rhos_siz, ispin_bgrp, f_bgrp, nbsp_bgrp, nspin )
END IF
IF ( lda_plus_u ) THEN
idx_in = 1
DO idx = 1, incr, 2
ii = i+idx-1
IF( ii <= nbsp_bgrp ) THEN
c2( (idx_in-1)*ngw+1 : idx_in*ngw ) = &
c2( (idx_in-1)*ngw+1 : idx_in*ngw ) - vupsi(1:ngw,ii)
c3( (idx_in-1)*ngw+1 : idx_in*ngw ) = &
c3( (idx_in-1)*ngw+1 : idx_in*ngw ) - vupsi(1:ngw,ii+1)
END IF
idx_in = idx_in + 1
ENDDO
END IF
ELSE
CALL dforce( i, bec_bgrp, vkb, c0_bgrp, c2, c3, rhos, SIZE(rhos,1), ispin_bgrp, f_bgrp, nbsp_bgrp, nspin )
CALL dforce( i, bec_bgrp, vkb, c0_bgrp, c2, c3, rhos, &
SIZE(rhos,1), ispin_bgrp, f_bgrp, nbsp_bgrp, nspin )
IF ( lda_plus_u ) THEN
c2(:) = c2(:) - vupsi(:,i)
c3(:) = c3(:) - vupsi(:,i+1)
END IF
END IF
IF ( lda_plus_u ) THEN
c2(:) = c2(:) - vupsi(:,i)
c3(:) = c3(:) - vupsi(:,i+1)
END IF
IF( tefield ) THEN
CALL dforce_efield ( bec_bgrp, i, c0_bgrp, c2, c3, rhos)
END IF