subroutine XBSE_static_kernel_KA(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Om,rho,WA,eW,eGW) ! Compute the BSE static kernel for the resonant block implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas,nC,nO,nV,nR,nS 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) double precision,intent(in) :: eW(nBas) double precision,intent(in) :: eGW(nBas) ! Local variables double precision :: chi double precision :: eps double precision :: num,den,ei,ea integer :: i,j,k,a,b,c,ia,jb,m double precision,external :: Kronecker_delta ! Output variables double precision,intent(out) :: WA(nS,nS) ! Initialize WA(:,:) = 0d0 ia = 0 do i=nC+1,nO do a=nO+1,nBas-nR ia = ia + 1 jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 ! virtual quasiparticle term ea = 0d0 do m=1,nS do k=nC+1,nO num = 1d0*rho(a,k,m)*rho(b,k,m) den = eW(a) - eW(k) + Om(m) ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2) den = eW(b) - eW(k) + Om(m) ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2) end do do c=nO+1,nBas-nR num = 1d0*rho(a,c,m)*rho(b,c,m) den = eW(a) - eW(c) - Om(m) ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2) den = eW(b) - eW(c) - Om(m) ea = ea + Kronecker_delta(i,j)*num*den/(den**2+eta**2) end do end do ! occupied quasiparticle term ei = 0d0 do m=1,nS do k=nC+1,nO num = 1d0*rho(i,k,m)*rho(j,k,m) den = eW(i) - eW(k) + Om(m) ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2) den = eW(j) - eW(k) + Om(m) ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2) end do do c=nO+1,nBas-nR num = 1d0*rho(i,c,m)*rho(j,c,m) den = eW(i) - eW(c) - Om(m) ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2) den = eW(j) - eW(c) - Om(m) ei = ei + Kronecker_delta(a,b)*num*den/(den**2+eta**2) end do end do ! kernel term chi = 0d0 do m=1,nS eps = Om(m)**2 + eta**2 chi = chi + rho(i,j,m)*rho(a,b,m)*Om(m)/eps!& ! - rho(i,b,m)*rho(a,j,m)*Om(m)/eps enddo ! WA(ia,jb) = WA(ia,jb) + lambda*ERI(i,b,j,a) - 4d0*lambda*chi & ! - (eGW(a) - eW(a))*Kronecker_delta(i,j)*Kronecker_delta(a,b) & ! + (eGW(i) - eW(i))*Kronecker_delta(i,j)*Kronecker_delta(a,b) WA(ia,jb) = WA(ia,jb) - ea + ei + lambda*ERI(i,b,j,a) - 4d0*lambda*chi enddo enddo enddo enddo end subroutine