subroutine static_screening_WB_pp(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega,rho,WB) ! Compute the VVOO 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 :: a,b,i,j,ab,ij,m ! Output variables double precision,intent(out) :: WB(nVV,nOO) ! Initialization WB(:,:) = 0d0 !---------------! ! Singlet block ! !---------------! if(ispin == 1) then ab = 0 do a=nO+1,nBas-nR do b=a,nBas-nR ab = ab + 1 ij = 0 do i=nC+1,nO do j=i,nO ij = ij + 1 chi = 0d0 do m=1,nS eps = Omega(m)**2 + eta**2 chi = chi + rho(a,j,m)*rho(b,i,m)*Omega(m)/eps enddo WB(ab,ij) = WB(ab,ij) + 4d0*lambda*chi/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(i,j))) end do end do end do end do end if !---------------! ! Triplet block ! !---------------! if(ispin == 2) then ab = 0 do a=nO+1,nBas-nR do b=a+1,nBas-nR ab = ab + 1 ij = 0 do i=nC+1,nO do j=i+1,nO ij = ij + 1 chi = 0d0 do m=1,nS eps = Omega(m)**2 + eta**2 chi = chi + rho(a,j,m)*rho(b,i,m)*Omega(m)/eps enddo WB(ab,ij) = WB(ab,ij) - 4d0*lambda*chi end do end do end do end do end if end subroutine static_screening_WB_pp