subroutine unrestricted_linear_response_D_pp(ispin,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nHt,& lambda,e,ERI_aaaa,ERI_aabb,ERI_bbbb,D_pp) ! Compute linear response implicit none include 'parameters.h' ! Input variables integer,intent(in) :: ispin integer,intent(in) :: nBas integer,intent(in) :: nC(nspin) integer,intent(in) :: nO(nspin) integer,intent(in) :: nV(nspin) integer,intent(in) :: nR(nspin) integer,intent(in) :: nHaa integer,intent(in) :: nHab integer,intent(in) :: nHbb integer,intent(in) :: nHt double precision,intent(in) :: lambda double precision,intent(in) :: e(nBas,nspin) double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) ! Local variables double precision :: eF double precision,external :: Kronecker_delta integer :: i,j,k,l,ij,kl ! Output variables double precision,intent(out) :: D_pp(nHt,nHt) eF = 0d0 if(ispin == 3) then ! abab block ij = 0 do i=nC(1)+1,nO(1) do j=nC(2)+1,nO(2) ij = ij + 1 kl = 0 do k=nC(1)+1,nO(1) do l=nC(2)+1,nO(2) kl = kl + 1 D_pp(ij,kl) = -(e(i,1) + e(j,2))*Kronecker_delta(i,k)& *Kronecker_delta(j,l) +lambda*ERI_aabb(i,j,k,l) end do end do end do end do end if if(ispin == 4) then ! aaaa block ij = 0 do i=nC(1)+1,nO(1) do j=i+1,nO(1) ij = ij + 1 kl = 0 do k=nC(1)+1,nO(1) do l=k+1,nO(1) kl = kl + 1 D_pp(ij,kl) = -(e(i,1) + e(j,1) - eF)*Kronecker_delta(i,k)& *Kronecker_delta(j,l) + lambda*(ERI_aaaa(i,j,k,l) & - ERI_aaaa(i,j,l,k)) end do end do end do end do end if if (ispin == 7) then ! bbbb block ij = 0 do i=nC(2)+1,nO(2) do j=i+1,nO(2) ij = ij + 1 kl = 0 do k=nC(2)+1,nO(2) do l=k+1,nO(2) kl = kl + 1 D_pp(ij,kl) = -(e(i,2) + e(j,2) - eF)*Kronecker_delta(i,k) & *Kronecker_delta(j,l) + lambda*(ERI_bbbb(i,j,k,l) & - ERI_bbbb(i,j,l,k)) end do end do end do end do end if end subroutine unrestricted_linear_response_D_pp