subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC) ! Compute correlation part of the self-energy 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 integer,intent(in) :: nS double precision,intent(in) :: e(nBas) double precision,intent(in) :: Omega(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 double precision :: t1,t2 ! Output variables double precision,intent(out) :: EcGM double precision,intent(out) :: SigC(nBas,nBas) ! Initialize SigC(:,:) = 0d0 !--------------------! ! SRG-GW self-energy ! !--------------------! ! Occupied part of the correlation self-energy call wall_time(t1) !$OMP PARALLEL & !$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Omega) & !$OMP PRIVATE(m,i,q,p,Dpim,Dqim) & !$OMP DEFAULT(NONE) !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR do m=1,nS do i=nC+1,nO Dpim = e(p) - e(i) + Omega(m) Dqim = e(q) - e(i) + Omega(m) SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-eta*Dpim*Dpim)*dexp(-eta*Dqim*Dqim)) & *(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim) end do end do end do end do !$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 & !$OMP SHARED(SigC,rho,eta,nS,nC,nO,nR,nBas,e,Omega) & !$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) - Omega(m) Dqam = e(q) - e(a)- Omega(m) SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-eta*Dpam*Dpam)*exp(-eta*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) ! Galitskii-Migdal correlation energy EcGM = 0d0 ! do i=nC+1,nO ! do a=nO+1,nBas-nR ! do m=1,nS ! EcGM = EcGM - 4d0*rho(a,i,jb)*rho(a,i,jb)*eps/(eps**2 + eta**2) ! end do ! end do ! end do end subroutine self_energy_correlation_SRG