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openMP for GW bis

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Antoine Marie 2023-03-14 14:12:19 +01:00
parent 3a80069009
commit 7598446ed8
1 changed files with 18 additions and 12 deletions
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30
src/GW/excitation_density.f90
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@ -19,19 +19,25 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
double precision,intent(out) :: rho(nBas,nBas,nS)
rho(:,:,:) = 0d0
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
do ia=1,nS
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb)
enddo
!$OMP PARALLEL &
!$OMP SHARED(nC,nBas,nR,nO,nS,rho,ERI,XpY) &
!$OMP PRIVATE(q,p,jb,ia) &
!$OMP DEFAULT(NONE)
!$OMP DO
do q=nC+1,nBas-nR
do p=nC+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
do ia=1,nS
rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb)
enddo
enddo
enddo
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
end subroutine excitation_density