subroutine GW_self_energy(COHSEX,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 logical,intent(in) :: COHSEX 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 :: jb double precision :: eps ! Output variables double precision,intent(out) :: EcGM double precision,intent(out) :: SigC(nBas,nBas) ! Initialize SigC(:,:) = 0d0 !-----------------------------! ! COHSEX static approximation ! !-----------------------------! if(COHSEX) then ! COHSEX: SEX of the COHSEX correlation self-energy do p=nC+1,nBas-nR do q=nC+1,nBas-nR do i=nC+1,nO do jb=1,nS SigC(p,q) = SigC(p,q) + 4d0*rho(p,i,jb)*rho(q,i,jb)/Omega(jb) end do end do end do end do ! COHSEX: COH part of the COHSEX correlation self-energy do p=nC+1,nBas-nR do q=nC+1,nBas-nR do r=nC+1,nBas-nR do jb=1,nS SigC(p,q) = SigC(p,q) - 2d0*rho(p,r,jb)*rho(q,r,jb)/Omega(jb) end do end do end do end do EcGM = 0d0 do i=nC+1,nO EcGM = EcGM + 0.5d0*SigC(i,i) end do else !----------------! ! GW self-energy ! !----------------! ! Occupied part of the correlation self-energy !$OMP PARALLEL & !$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Omega) & !$OMP PRIVATE(jb,i,q,p,eps) & !$OMP DEFAULT(NONE) !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR do jb=1,nS do i=nC+1,nO eps = e(p) - e(i) + Omega(jb) SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,jb)*rho(q,i,jb)*eps/(eps**2 + eta**2) end do end do end do end do !$OMP END DO !$OMP END PARALLEL ! Virtual part of the correlation self-energy !$OMP PARALLEL & !$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Omega) & !$OMP PRIVATE(jb,a,q,p,eps) & !$OMP DEFAULT(NONE) !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR do jb=1,nS do a=nO+1,nBas-nR eps = e(p) - e(a) - Omega(jb) SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,jb)*rho(q,a,jb)*eps/(eps**2 + eta**2) end do end do end do end do !$OMP END DO !$OMP END PARALLEL ! Galitskii-Migdal correlation energy EcGM = 0d0 do jb=1,nS do a=nO+1,nBas-nR do i=nC+1,nO eps = e(a) - e(i) + Omega(jb) EcGM = EcGM - 4d0*rho(a,i,jb)*rho(a,i,jb)*eps/(eps**2 + eta**2) end do end do end do end if end subroutine