subroutine self_energy_correlation_SOSEX_diag(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC) ! Compute diagonal of the correlation part of the self-energy 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,nspin) double precision,intent(in) :: rho(nBas,nBas,nS,nspin) ! Local variables integer :: ispin integer :: i,a,p,q,jb double precision :: eps ! Output variables double precision,intent(out) :: SigC(nBas) double precision,intent(out) :: EcGM ! Initialize SigC(:) = 0d0 !----------------------------- ! SOSEX self-energy !----------------------------- ! Occupied part of the correlation self-energy do p=nC+1,nBas-nR do i=nC+1,nO do jb=1,nS do ispin=1,nspin eps = e(p) - e(i) + Omega(jb,ispin) SigC(p) = SigC(p) + 2d0*rho(p,i,jb,ispin)**2*eps/(eps**2 + eta**2) end do 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 do ispin=1,nspin eps = e(p) - e(a) - Omega(jb,ispin) SigC(p) = SigC(p) + 2d0*rho(p,a,jb,ispin)**2*eps/(eps**2 + eta**2) end do end do end do end do ! GM correlation energy EcGM = 0d0 do i=nC+1,nO do a=nO+1,nBas-nR do jb=1,nS do ispin=1,nspin eps = e(a) - e(i) + Omega(jb,ispin) EcGM = EcGM - 4d0*rho(a,i,jb,ispin)*rho(a,i,jb,ispin)*eps/(eps**2 + eta**2) end do end do end do end do end subroutine self_energy_correlation_SOSEX_diag