subroutine static_screening_WD_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WD) ! 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 integer,intent(in) :: nVV double precision,intent(in) :: eta double precision,intent(in) :: lambda double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: Omega(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) :: WD(nOO,nOO) ! Initialization WD(:,:) = 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 = Omega(m)**2 + eta**2 chi = chi + rho(i,k,m)*rho(j,l,m)*Omega(m)/eps & + rho(i,l,m)*rho(j,k,m)*Omega(m)/eps enddo WD(ij,kl) = + 4d0*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 = Omega(m)**2 + eta**2 chi = chi + rho(i,k,m)*rho(j,l,m)*Omega(m)/eps & - rho(i,l,m)*rho(j,k,m)*Omega(m)/eps enddo WD(ij,kl) = + 4d0*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 = Omega(m)**2 + eta**2 chi = chi + rho(i,k,m)*rho(j,l,m)*Omega(m)/eps & - rho(i,l,m)*rho(j,k,m)*Omega(m)/eps enddo WD(ij,kl) = + 2d0*lambda*chi end do end do end do end do end if end subroutine static_screening_WD_pp