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