subroutine regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z) ! Compute the regularized version of the GW renormalization factor implicit none include 'parameters.h' ! Input variables logical,intent(in) :: COHSEX 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 :: i,a,p,jb double precision :: eps double precision :: kappa double precision :: fk,dfk ! Output variables double precision,intent(out) :: Z(nBas) ! Initialize Z(:) = 0d0 !-----------------------------------------! ! Parameters for regularized calculations ! !-----------------------------------------! kappa = 1.1d0 ! static COHSEX approximation if(COHSEX) then Z(:) = 1d0 return else ! Occupied part of the correlation self-energy do p=nC+1,nBas-nR do i=nC+1,nO do jb=1,nS eps = e(p) - e(i) + Omega(jb) fk = (1d0 - exp(-kappa*abs(eps)))**2/eps dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps))) dfk = dfk*fk Z(p) = Z(p) - 2d0*rho(p,i,jb)**2*dfk 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 jb=1,nS eps = e(p) - e(a) - Omega(jb) fk = (1d0 - exp(-kappa*abs(eps)))**2/eps dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps))) dfk = dfk*fk Z(p) = Z(p) - 2d0*rho(p,a,jb)**2*dfk end do end do end do end if ! Compute renormalization factor from derivative of SigC Z(:) = 1d0/(1d0 - Z(:)) end subroutine regularized_renormalization_factor