subroutine renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,Z) ! Compute renormalization factor for GW implicit none include 'parameters.h' ! Input variables logical,intent(in) :: COHSEX logical,intent(in) :: SOSEX double precision,intent(in) :: eta integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: e(nBas) double precision,intent(in) :: Omega(nS) double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: rhox(nBas,nBas,nS) ! Local variables integer :: i,j,a,b,x,jb double precision :: eps ! Output variables double precision,intent(out) :: Z(nBas) ! Initialize Z(:) = 0d0 ! static COHSEX approximation if(COHSEX) then Z(:) = 1d0 return end if ! Occupied part of the correlation self-energy do x=nC+1,nBas-nR do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(i) + Omega(jb) Z(x) = Z(x) - 2d0*rho(x,i,jb)**2*(eps/(eps**2 + eta**2))**2 end do end do end do end do ! Virtual part of the correlation self-energy do x=nC+1,nBas-nR do a=nO+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(a) - Omega(jb) Z(x) = Z(x) - 2d0*rho(x,a,jb)**2*(eps/(eps**2 + eta**2))**2 end do end do end do end do ! SOSEX correction if(SOSEX) then ! Occupied part of the correlation self-energy do x=nC+1,nBas-nR do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(i) + Omega(jb) Z(x) = Z(x) - (rho(x,i,jb)/eps)*(rhox(x,i,jb)/eps) end do end do end do end do ! Virtual part of the correlation self-energy do x=nC+1,nBas-nR do a=nO+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(a) - Omega(jb) Z(x) = Z(x) - (rho(x,a,jb)/eps)*(rhox(x,a,jb)/eps) end do end do end do end do endif ! Compute renormalization factor from derivative of SigC Z(:) = 1d0/(1d0 - Z(:)) end subroutine renormalization_factor