subroutine GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho) ! Compute excitation densities implicit none ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: XpY(nS,nS) ! Local variables integer :: ia,jb,p,q,j,b ! Output variables double precision,intent(out) :: rho(nBas,nBas,nS) rho(:,:,:) = 0d0 !$OMP PARALLEL & !$OMP SHARED(nC,nBas,nR,nO,nS,rho,ERI,XpY) & !$OMP PRIVATE(q,p,jb,ia) & !$OMP DEFAULT(NONE) !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 do ia=1,nS rho(p,q,ia) = rho(p,q,ia) + ERI(p,j,q,b)*XpY(ia,jb) end do end do end do end do end do !$OMP END DO !$OMP END PARALLEL end subroutine