subroutine excitation_density_Tmatrix_so(nBas,nC,nO,nV,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,nV,nR,nOO,nVV double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: X1(nVV,nVV) double precision,intent(in) :: Y1(nOO,nVV) double precision,intent(in) :: X2(nVV,nOO) double precision,intent(in) :: Y2(nOO,nOO) ! Local variables integer :: j,k,l integer :: b,c,d integer :: p,q 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) ! Initialization rho1(:,:,:) = 0d0 rho2(:,:,:) = 0d0 do p=nC+1,nBas-nR do q=nC+1,nBas-nR do ab=1,nVV cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 rho1(p,q,ab) = rho1(p,q,ab) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X1(cd,ab) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 rho1(p,q,ab) = rho1(p,q,ab) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y1(kl,ab) end do end do end do do ij=1,nOO cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 rho2(p,q,ij) = rho2(p,q,ij) + (ERI(p,q,c,d) - ERI(p,q,d,c))*X2(cd,ij) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 rho2(p,q,ij) = rho2(p,q,ij) + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y2(kl,ij) end do end do end do end do end do end subroutine excitation_density_Tmatrix_so