double precision function SigmaC(x,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho) ! Compute diagonal of the correlation part of the self-energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: x double precision,intent(in) :: w 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,j,a,b,p,jb double precision :: eps ! Initialize SigmaC = 0d0 ! Occupied part of the correlation self-energy do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = w - e(i) + Omega(jb) SigmaC = SigmaC + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2) enddo enddo enddo ! Virtual part of the correlation self-energy do a=nO+1,nBas-nR jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = w - e(a) - Omega(jb) SigmaC = SigmaC + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2) enddo enddo enddo end function SigmaC