double precision function SigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,regularize) ! 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) :: Omega(nS) double precision,intent(in) :: rho(nBas,nBas,nS) logical,intent(in) :: regularize ! Local variables integer :: i,a,jb double precision :: eps double precision :: Dpijb,Dpajb ! Initialize SigmaC = 0d0 if (regularize) then ! Occupied part of the correlation self-energy do i=nC+1,nO do jb=1,nS eps = w - e(i) + Omega(jb) Dpijb = e(p) - e(i) + Omega(jb) SigmaC = SigmaC + 2d0*rho(p,i,jb)**2*(1d0-exp(-2d0*eta*Dpijb*Dpijb))/eps enddo enddo ! Virtual part of the correlation self-energy do a=nO+1,nBas-nR do jb=1,nS eps = w - e(a) - Omega(jb) Dpajb = e(p) - e(a) - Omega(jb) SigmaC = SigmaC + 2d0*rho(p,a,jb)**2*(1d0-exp(-2d0*eta*Dpajb*Dpajb))/eps enddo enddo ! We add the static SRG term in the self-energy directly ! do i=nC+1,nO ! do jb=1,nS ! Dpijb = e(p) - e(i) + Omega(jb) ! SigmaC = SigmaC + 2d0*rho(p,i,jb)**2*(exp(-2d0*eta*Dpijb*Dpijb)/Dpijb) ! enddo ! enddo ! do a=nO+1,nBas-nR ! do jb=1,nS ! Dpajb = e(p) - e(a) - Omega(jb) ! SigmaC = SigmaC + 2d0*rho(p,a,jb)**2*(exp(-2d0*eta*Dpajb*Dpajb)/Dpajb) ! enddo ! enddo else ! Occupied part of the correlation self-energy do i=nC+1,nO do jb=1,nS eps = w - e(i) + Omega(jb) SigmaC = SigmaC + 2d0*rho(p,i,jb)**2*eps/(eps**2 + eta**2) enddo enddo ! Virtual part of the correlation self-energy do a=nO+1,nBas-nR do jb=1,nS eps = w - e(a) - Omega(jb) SigmaC = SigmaC + 2d0*rho(p,a,jb)**2*eps/(eps**2 + eta**2) enddo enddo end if end function SigmaC