double precision function SigmaC_GF2(p,w,eta,nBas,nC,nO,nV,nR,nS,eHF,ERI) ! 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,nC,nO,nV,nR,nS double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables integer :: i,j,a,b double precision :: eps SigmaC_GF2 = 0d0 ! Occupied part of the correlation self-energy do i=nC+1,nO do j=nC+1,nO do a=nO+1,nBas-nR eps = w + eHF(a) - eHF(i) - eHF(j) SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*eps/(eps**2 + eta**2) end do end do end do ! Virtual part of the correlation self-energy do i=nC+1,nO do a=nO+1,nBas-nR do b=nO+1,nBas-nR eps = w + eHF(i) - eHF(a) - eHF(b) SigmaC_GF2 = SigmaC_GF2 + (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*eps/(eps**2 + eta**2) end do end do end do end function SigmaC_GF2