subroutine excitation_density_Tmatrix(nBas,nC,nO,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2) ! Compute excitation densities for T-matrix self-energy implicit none ! Input variables integer,intent(in) :: nBas,nC,nO,nR,nOO,nVV double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(out) :: X1(nVV,nVV) double precision,intent(out) :: Y1(nOO,nVV) double precision,intent(out) :: X2(nVV,nOO) double precision,intent(out) :: Y2(nOO,nOO) ! Local variables integer :: i,j,k,l integer :: a,b,c,d integer :: p integer :: ab,cd,ij,kl double precision,external :: Kronecker_delta ! Output variables double precision,intent(out) :: rho1(nBas,nBas,nVV) double precision,intent(out) :: rho2(nBas,nBas,nOO) rho1(:,:,:) = 0d0 rho2(:,:,:) = 0d0 do p=nC+1,nBas-nR do i=nC+1,nO do ab=1,nVV cd = 0 do c=nO+1,nBas-nR do d=nO+1,c cd = cd + 1 rho1(p,i,ab) = rho1(p,i,ab) & + 1.0d0*(ERI(p,i,c,d) - 1.0d0*ERI(p,i,d,c))*X1(cd,ab)!& ! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(c,d))) enddo enddo kl = 0 do k=nC+1,nO do l=nC+1,k kl = kl + 1 rho1(p,i,ab) = rho1(p,i,ab) & + 1.0d0*(ERI(p,i,k,l) - 1.0d0*ERI(p,i,l,k))*Y1(kl,ab)!& ! /sqrt((1d0 + Kronecker_delta(p,i))*(1d0 + Kronecker_delta(k,l))) enddo enddo enddo enddo do a=nO+1,nBas-nR do ij=1,nOO cd = 0 do c=nO+1,nBas-nR do d=nO+1,c cd = cd + 1 rho2(p,a,ij) = rho2(p,a,ij) & + 1.0d0*(ERI(p,a,c,d) - 1.0d0*ERI(p,a,d,c))*X2(cd,ij)!& ! /sqrt((1d0 + Kronecker_delta(p,a))*(1d0 + Kronecker_delta(c,d))) enddo enddo kl = 0 do k=nC+1,nO do l=nC+1,k kl = kl + 1 rho2(p,a,ij) = rho2(p,a,ij) & + 1.0d0*(ERI(p,a,k,l) - 1.0d0*ERI(p,a,l,k))*Y2(kl,ij)!& ! /sqrt((1d0 + Kronecker_delta(p,a))*(1d0 + Kronecker_delta(k,l))) enddo enddo enddo enddo enddo end subroutine excitation_density_Tmatrix