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- more OPENMP parallelization 

thanks to Harald Klimach


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5865 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni 2009-08-28 10:34:01 +00:00
parent 35e9c36314
commit 8899dcee66
1 changed files with 10 additions and 0 deletions
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10
PW/vloc_psi.f90
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@ -243,9 +243,11 @@ subroutine vloc_psi_k(lda, n, m, psi, v, hpsi)
DO idx = 1, nogrp
IF( idx + ibnd - 1 <= m ) THEN
!$omp parallel do
DO j = 1, n
tg_psic(nls (igk(j))+ioff) = psi(j,idx+ibnd-1)
END DO
!$omp end parallel do
END IF
ioff = ioff + dffts%nnrx
@ -269,17 +271,21 @@ subroutine vloc_psi_k(lda, n, m, psi, v, hpsi)
!
IF( use_tg ) THEN
!
!$omp parallel do
do j = 1, nrx1s * nrx2s * dffts%tg_npp( me_pool + 1 )
tg_psic (j) = tg_psic (j) * tg_v(j)
enddo
!$omp end parallel do
!
call tg_cft3s ( tg_psic, dffts, -2, use_tg )
!
ELSE
!
!$omp parallel do
do j = 1, nrxxs
psic (j) = psic (j) * v(j)
enddo
!$omp end parallel do
!
call cft3s (psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, - 2)
!
@ -294,9 +300,11 @@ subroutine vloc_psi_k(lda, n, m, psi, v, hpsi)
DO idx = 1, nogrp
!
IF( idx + ibnd - 1 <= m ) THEN
!$omp parallel do
DO j = 1, n
hpsi (j, ibnd+idx-1) = hpsi (j, ibnd+idx-1) + tg_psic( nls(igk(j)) + ioff )
END DO
!$omp end parallel do
END IF
!
ioff = ioff + dffts%nr3x * dffts%nsw( me_pool + 1 )
@ -304,9 +312,11 @@ subroutine vloc_psi_k(lda, n, m, psi, v, hpsi)
END DO
!
ELSE
!$omp parallel do
do j = 1, n
hpsi (j, ibnd) = hpsi (j, ibnd) + psic (nls(igk(j)))
enddo
!$omp end parallel do
END IF
!
enddo