subroutine GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,lambda,ERI,Om,rho,KC) ! 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) :: nVV 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 :: a,b,c,d,ab,cd,m ! Output variables double precision,intent(out) :: KC(nVV,nVV) ! Initialization KC(:,:) = 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 = Om(m)**2 + eta**2 chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps & + rho(a,d,m)*rho(b,c,m)*Om(m)/eps end do KC(ab,cd) = 2d0*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 = Om(m)**2 + eta**2 chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps & + rho(a,d,m)*rho(b,c,m)*Om(m)/eps end do KC(ab,cd) = 2d0*lambda*chi end do end do end do end do end if !---------------! ! SpinOrb block ! !---------------! if(ispin == 4) 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 = Om(m)**2 + eta**2 chi = chi - rho(a,c,m)*rho(b,d,m)*Om(m)/eps & + rho(a,d,m)*rho(b,c,m)*Om(m)/eps end do KC(ab,cd) = lambda*chi end do end do end do end do end if end subroutine