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quantum-espresso
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More OpenMP. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8754 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
spigafi 2012-03-05 11:37:55 +00:00
parent c6bdc5588d
commit 6e7f3fef07
2 changed files with 8 additions and 0 deletions
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4
PW/src/force_us.f90
View File

@ -103,9 +103,11 @@ SUBROUTINE force_us( forcenl )
! !
DO ipol = 1, 3 DO ipol = 1, 3
DO jkb = 1, nkb DO jkb = 1, nkb
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ig)
DO ig = 1, npw DO ig = 1, npw
vkb1(ig,jkb) = vkb(ig,jkb) * (0.D0,-1.D0) * g(ipol,igk(ig)) vkb1(ig,jkb) = vkb(ig,jkb) * (0.D0,-1.D0) * g(ipol,igk(ig))
END DO END DO
!$OMP END PARALLEL DO
END DO END DO
! !
CALL calbec ( npw, vkb1, evc, rdbecp(ipol) ) CALL calbec ( npw, vkb1, evc, rdbecp(ipol) )
@ -235,9 +237,11 @@ SUBROUTINE force_us( forcenl )
! !
DO ipol = 1, 3 DO ipol = 1, 3
DO jkb = 1, nkb DO jkb = 1, nkb
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ig)
DO ig = 1, npw DO ig = 1, npw
vkb1(ig,jkb) = vkb(ig,jkb)*(0.D0,-1.D0)*g(ipol,igk(ig)) vkb1(ig,jkb) = vkb(ig,jkb)*(0.D0,-1.D0)*g(ipol,igk(ig))
END DO END DO
!$OMP END PARALLEL DO
END DO END DO
! !
IF (noncolin) THEN IF (noncolin) THEN

4
PW/src/wfcinit.f90
View File

@ -207,6 +207,7 @@ SUBROUTINE init_wfc ( ik )
! !
DO ipol = 1, npol DO ipol = 1, npol
! !
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ig, rr, arg)
DO ig = 1, npw DO ig = 1, npw
! !
rr = randy() rr = randy()
@ -216,6 +217,7 @@ SUBROUTINE init_wfc ( ik )
( 1.0_DP + 0.05_DP * CMPLX( rr*COS(arg), rr*SIN(arg) ,kind=DP) ) ( 1.0_DP + 0.05_DP * CMPLX( rr*COS(arg), rr*SIN(arg) ,kind=DP) )
! !
END DO END DO
!$OMP END PARALLEL DO
! !
END DO END DO
! !
@ -234,6 +236,7 @@ SUBROUTINE init_wfc ( ik )
! !
wfcatom(:,ipol,ibnd) = (0.0_dp, 0.0_dp) wfcatom(:,ipol,ibnd) = (0.0_dp, 0.0_dp)
! !
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(ig, rr, arg)
DO ig = 1, npw DO ig = 1, npw
! !
rr = randy() rr = randy()
@ -245,6 +248,7 @@ SUBROUTINE init_wfc ( ik )
( xk(2,ik) + g(2,igk(ig)) )**2 + & ( xk(2,ik) + g(2,igk(ig)) )**2 + &
( xk(3,ik) + g(3,igk(ig)) )**2 + 1.0_DP ) ( xk(3,ik) + g(3,igk(ig)) )**2 + 1.0_DP )
END DO END DO
!$OMP END PARALLEL DO
! !
END DO END DO
! !