subroutine GF2_reg_self_energy(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z) ! Compute GF2 self-energy and its renormalization factor 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 double precision,intent(in) :: e(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables integer :: i,j,a,b integer :: p,q double precision :: eps double precision :: num double precision :: s double precision :: kappa ! Output variables double precision,intent(out) :: SigC(nBas,nBas) double precision,intent(out) :: Z(nBas) ! Initialize SigC(:,:) = 0d0 Z(:) = 0d0 !-----------------------------------------! ! Parameters for regularized calculations ! !-----------------------------------------! s = 100d0 !----------------------------------------------------! ! Compute GF2 self-energy and renormalization factor ! !----------------------------------------------------! do p=nC+1,nBas-nR do q=nC+1,nBas-nR do i=nC+1,nO do j=nC+1,nO do a=nO+1,nBas-nR eps = e(p) + e(a) - e(i) - e(j) kappa = 1d0 - exp(-2d0*eps**2*s) num = kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(q,a,i,j) SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2) if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do end do end do end do do p=nC+1,nBas-nR do q=nC+1,nBas-nR do i=nC+1,nO do a=nO+1,nBas-nR do b=nO+1,nBas-nR eps = e(p) + e(i) - e(a) - e(b) kappa = 1d0 - exp(-2d0*eps**2*s) num = kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(q,i,a,b) SigC(p,q) = SigC(p,q) + num*eps/(eps**2 + eta**2) if(p == q) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do end do end do end do Z(:) = 1d0/(1d0 - Z(:)) end subroutine