subroutine linear_response_D_pp(ispin,dRPA,nBas,nC,nO,nV,nR,nOO,nVV,e,ERI,D_pp) ! Compute the D matrix of the pp channel implicit none include 'parameters.h' ! Input variables integer,intent(in) :: ispin logical,intent(in) :: dRPA integer,intent(in) :: nBas,nC,nO,nV,nR,nOO,nVV double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas) ! Local variables double precision :: delta_spin double precision :: delta_dRPA double precision,external :: Kronecker_delta integer :: i,j,k,l,ij,kl ! Output variables double precision,intent(out) :: D_pp(nOO,nOO) ! Singlet or triplet manifold? delta_spin = 0d0 if(ispin == 1) delta_spin = +1d0 if(ispin == 2) delta_spin = -1d0 ! Direct RPA delta_dRPA = 0d0 if(dRPA) delta_dRPA = 1d0 ! Build A matrix ij = 0 do i=nC+1,nO do j=nC+1,nO ij = ij + 1 kl = 0 do k=nC+1,nO do l=nC+1,nO kl = kl + 1 D_pp(ij,kl) = - (e(i) + e(j))*Kronecker_delta(i,k)*Kronecker_delta(j,l) & + (1d0 + delta_spin)*ERI(k,l,i,j) - (1d0 - delta_dRPA)*ERI(k,l,j,i) enddo enddo enddo enddo end subroutine linear_response_D_pp