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