subroutine SRG_self_energy(nBas,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) :: 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) :: Om(nS) double precision,intent(in) :: rho(nBas,nBas,nS) ! Local variables integer :: i,j,a,b integer :: p,q,r integer :: m double precision :: Dpim,Dqim,Dpam,Dqam,Diam double precision :: t1,t2 double precision :: s ! Output variables double precision,intent(out) :: EcGM double precision,intent(out) :: SigC(nBas,nBas) double precision,intent(out) :: Z(nBas) ! SRG flow parameter s = 500d0 ! Initialize SigC(:,:) = 0d0 !--------------------! ! SRG-GW self-energy ! !--------------------! ! Occupied part of the correlation self-energy call wall_time(t1) !$OMP PARALLEL & !$OMP SHARED(SigC,rho,s,nS,nC,nO,nBas,nR,e,Om) & !$OMP PRIVATE(m,i,q,p,Dpim,Dqim) & !$OMP DEFAULT(NONE) !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR do m=1,nS do i=nC+1,nO Dpim = e(p) - e(i) + Om(m) Dqim = e(q) - e(i) + Om(m) SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-s*Dpim*Dpim)*dexp(-s*Dqim*Dqim)) & *(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim) end do end do end do end do !$OMP END DO !$OMP END PARALLEL ! call wall_time(t2) ! print *, "first loop", (t2-t1) ! Virtual part of the correlation self-energy call wall_time(t1) !$OMP PARALLEL & !$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nBas,e,Om) & !$OMP PRIVATE(m,a,q,p,Dpam,Dqam) & !$OMP DEFAULT(NONE) !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR do m=1,nS do a=nO+1,nBas-nR Dpam = e(p) - e(a) - Om(m) Dqam = e(q) - e(a) - Om(m) SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam)) & *(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam) end do end do end do end do !$OMP END DO !$OMP END PARALLEL ! call wall_time(t2) ! print *, "second loop", (t2-t1) ! Initialize Z(:) = 0d0 do p=nC+1,nBas-nR do i=nC+1,nO do m=1,nS Dpim = e(p) - e(i) + Om(m) Z(p) = Z(p) - 2d0*rho(p,i,m)**2*(1d0-dexp(-2d0*s*Dpim*Dpim))/Dpim**2 end do end do end do ! Virtual part of the correlation self-energy do p=nC+1,nBas-nR do a=nO+1,nBas-nR do m=1,nS Dpam = e(p) - e(a) - Om(m) Z(p) = Z(p) - 2d0*rho(p,a,m)**2*(1d0-dexp(-2d0*s*Dpam*Dpam))/Dpam**2 end do end do end do ! Compute renormalization factor from derivative of SigC Z(:) = 1d0/(1d0 - Z(:)) ! Galitskii-Migdal correlation energy EcGM = 0d0 do i=nC+1,nO do a=nO+1,nBas-nR do m=1,nS Diam = e(a) - e(i) + Om(m) EcGM = EcGM - 4d0*rho(a,i,m)*rho(a,i,m)*(1d0-exp(-2d0*s*Diam*Diam))/Diam end do end do end do end subroutine