subroutine GGW_SRG_self_energy_diag(nOrb,nC,nO,nV,nR,nS,e,Om,rho,EcGM,SigC,Z) ! Compute correlation part of the self-energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nOrb 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(nOrb) double precision,intent(in) :: Om(nS) double precision,intent(in) :: rho(nOrb,nOrb,nS) ! Local variables integer :: i,j,a,b integer :: p integer :: m double precision :: Dpim,Dpam,Diam double precision :: s ! Output variables double precision,intent(out) :: EcGM double precision,intent(out) :: SigC(nOrb) double precision,intent(out) :: Z(nOrb) !--------------------! ! SRG flow parameter ! !--------------------! s = 500d0 !--------------------! ! SRG-GW self-energy ! !--------------------! SigC(:) = 0d0 ! Occupied part of the correlation self-energy !$OMP PARALLEL & !$OMP SHARED(SigC,rho,s,nS,nC,nO,nOrb,nR,e,Om) & !$OMP PRIVATE(m,i,p,Dpim) & !$OMP DEFAULT(NONE) !$OMP DO do p=nC+1,nOrb-nR do m=1,nS do i=nC+1,nO Dpim = e(p) - e(i) + Om(m) SigC(p) = SigC(p) + rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim end do end do end do !$OMP END DO !$OMP END PARALLEL ! Virtual part of the correlation self-energy !$OMP PARALLEL & !$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nOrb,e,Om) & !$OMP PRIVATE(m,a,p,Dpam) & !$OMP DEFAULT(NONE) !$OMP DO do p=nC+1,nOrb-nR do m=1,nS do a=nO+1,nOrb-nR Dpam = e(p) - e(a) - Om(m) SigC(p) = SigC(p) + rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam end do end do end do !$OMP END DO !$OMP END PARALLEL !------------------------! ! Renormalization factor ! !------------------------! Z(:) = 0d0 ! Occupied part of the renormlization factor do p=nC+1,nOrb-nR do i=nC+1,nO do m=1,nS Dpim = e(p) - e(i) + Om(m) Z(p) = Z(p) - rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim**2 end do end do end do ! Virtual part of the renormlization factor do p=nC+1,nOrb-nR do a=nO+1,nOrb-nR do m=1,nS Dpam = e(p) - e(a) - Om(m) Z(p) = Z(p) - rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2 end do end do end do Z(:) = 1d0/(1d0 - Z(:)) !-------------------------------------! ! Galitskii-Migdal correlation energy ! !-------------------------------------! EcGM = 0d0 do i=nC+1,nO do a=nO+1,nOrb-nR do m=1,nS Diam = e(a) - e(i) + Om(m) EcGM = EcGM - rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*s*Diam*Diam))/Diam end do end do end do end subroutine