subroutine GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) ! Compute excitation densities implicit none ! Input variables integer,intent(in) :: nBas,nC,nO,nR,nS double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: XpY(nS,nS) double precision,intent(in) :: XmY(nS,nS) ! Local variables integer :: m,jb,p,q,j,b double precision,allocatable :: X(:,:),Y(:,:) ! Output variables double precision,intent(out) :: rhoL(nBas,nBas,nS) double precision,intent(out) :: rhoR(nBas,nBas,nS) ! Initialization rhoL(:,:,:) = 0d0 rhoR(:,:,:) = 0d0 allocate(X(nS,nS),Y(nS,nS)) do m=1,nS do jb=1,nS X(jb,m) = 0.5d0*(XpY(m,jb) + XmY(m,jb)) Y(jb,m) = 0.5d0*(XpY(m,jb) - XmY(m,jb)) end do end do ! call matout(nS,nS,matmul(transpose(X),X) - matmul(transpose(Y),Y)) !$OMP PARALLEL & !$OMP SHARED(nC,nBas,nR,nO,nS,rhoL,rhoR,ERI,XpY,XmY) & !$OMP PRIVATE(q,p,jb,m,X,Y) & !$OMP DEFAULT(NONE) !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 do m=1,nS rhoL(p,q,m) = rhoL(p,q,m) + ERI(p,j,b,q)*X(jb,m) + ERI(p,b,j,q)*Y(jb,m) ! rhoL(p,q,m,2) = rhoL(p,q,m,2) + ERI(p,j,b,q)*Y(jb,m) + ERI(p,b,j,q)*X(jb,m) rhoR(p,q,m) = rhoR(p,q,m) & + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*X(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*Y(jb,m) ! rhoR(p,q,m,2) = rhoR(p,q,m,2) & ! + (2d0*ERI(p,j,b,q) - ERI(p,j,q,b))*Y(jb,m) + (2d0*ERI(p,b,j,q) - ERI(p,b,q,j))*X(jb,m) enddo enddo enddo enddo enddo !$OMP END DO !$OMP END PARALLEL end subroutine