subroutine GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,lambda,ERI,Om,rho,KD) ! Compute the OOOO block of the static screening W for the pp-BSE 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) :: nS integer,intent(in) :: nOO double precision,intent(in) :: eta double precision,intent(in) :: lambda double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: Om(nS) double precision,intent(in) :: rho(nBas,nBas,nS) ! Local variables double precision,external :: Kronecker_delta double precision :: chi double precision :: eps integer :: i,j,k,l,ij,kl,m ! Output variables double precision,intent(out) :: KD(nOO,nOO) ! Initialization KD(:,:) = 0d0 !---------------! ! Singlet block ! !---------------! 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 chi = 0d0 do m=1,nS eps = Om(m)**2 + eta**2 chi = chi - rho(i,k,m)*rho(j,l,m)*Om(m)/eps & + rho(i,l,m)*rho(j,k,m)*Om(m)/eps end do KD(ij,kl) = 2d0*lambda*chi/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l))) end do end do end do end do end if !---------------! ! Triplet block ! !---------------! if(ispin == 2) 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 chi = 0d0 do m=1,nS eps = Om(m)**2 + eta**2 chi = chi - rho(i,k,m)*rho(j,l,m)*Om(m)/eps & + rho(i,l,m)*rho(j,k,m)*Om(m)/eps end do KD(ij,kl) = 2d0*lambda*chi end do end do end do end do end if !---------------! ! SpinOrb block ! !---------------! if(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 chi = 0d0 do m=1,nS eps = Om(m)**2 + eta**2 chi = chi - rho(i,k,m)*rho(j,l,m)*Om(m)/eps & + rho(i,l,m)*rho(j,k,m)*Om(m)/eps end do KD(ij,kl) = lambda*chi end do end do end do end do end if end subroutine