subroutine renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z) ! Compute renormalization factor for GW implicit none include 'parameters.h' ! Input variables double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: e(nBas) double precision,intent(in) :: Omega(nS) double precision,intent(in) :: rho(nBas,nBas,nS) ! Local variables integer :: p,i,a,m double precision :: Dpim,Dpam ! Output variables double precision,intent(out) :: Z(nBas) ! Initialize Z(:) = 0d0 do p=nC+1,nBas-nR do i=nC+1,nO do m=1,nS Dpim = e(p) - e(i) + Omega(m) Z(p) = Z(p) - 2d0*rho(p,i,m)**2*(1d0-dexp(-2d0*eta*Dpim*Dpim))/Dpim**2 end do end do end do ! Virtual part of the correlation self-energy do p=nC+1,nBas-nR do a=nO+1,nBas-nR do m=1,nS Dpam = e(p) - e(a) - Omega(m) Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-dexp(-2d0*eta*Dpam*Dpam))/Dpam**2 end do end do end do ! Compute renormalization factor from derivative of SigC Z(:) = 1d0/(1d0 - Z(:)) end subroutine renormalization_factor_SRG