diff --git a/src/GW/excitation_density.f90 b/src/GW/excitation_density.f90 index cba698e..0baa5fb 100644 --- a/src/GW/excitation_density.f90 +++ b/src/GW/excitation_density.f90 @@ -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