subroutine ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,lambda,e,ERI,Dpp) ! Compute the D matrix of the pp channel implicit none include 'parameters.h' ! Input variables integer,intent(in) :: ispin integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nOO double precision,intent(in) :: lambda double precision,intent(in) :: e(nBas),ERI(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) :: Dpp(nOO,nOO) ! Define the chemical potential ! eF = e(nO) + e(nO+1) eF = 0d0 ! Build the D matrix for the singlet manifold if(ispin == 1) then ij = 0 do i=nC+1,nO do j=i,nO ij = ij + 1 kl = 0 do k=nC+1,nO do l=k,nO kl = kl + 1 Dpp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) & + lambda*(ERI(i,j,k,l) + ERI(i,j,l,k))/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l))) end do end do end do end do end if ! Build the D matrix for the triplet manifold, the alpha-alpha block, or in the spin-orbital basis if(ispin == 2 .or. ispin == 4) then ij = 0 do i=nC+1,nO do j=i+1,nO ij = ij + 1 kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 Dpp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) & + lambda*(ERI(i,j,k,l) - ERI(i,j,l,k)) end do end do end do end do end if ! Build the alpha-beta block of the D matrix if(ispin == 3) then 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 Dpp(ij,kl) = - (e(i) + e(j) - eF)*Kronecker_delta(i,k)*Kronecker_delta(j,l) & + lambda*ERI(i,j,k,l) end do end do end do end do end if end subroutine