double precision function GF2_dSigC(p,w,eta,nBas,nC,nO,nV,nR,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 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 ! Initialize GF2_dSigC = 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) GF2_dSigC = GF2_dSigC - (2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)*(eps**2 - eta**2)/(eps**2 + eta**2)**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) GF2_dSigC = GF2_dSigC - (2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do end do end function