subroutine self_energy_correlation(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,nC,nO,nV,nR,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,p,x,y,jb double precision :: eps ! Output variables double precision,intent(out) :: SigC(nBas,nBas) double precision,intent(out) :: EcGM ! Initialize SigC = 0d0 !-----------------------------! ! COHSEX static approximation ! !-----------------------------! if(COHSEX) then ! COHSEX: SEX of the COHSEX correlation self-energy do x=nC+1,nBas-nR do y=nC+1,nBas-nR do i=nC+1,nO do jb=1,nS SigC(x,y) = SigC(x,y) + 4d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb) enddo enddo enddo enddo ! COHSEX: COH part of the COHSEX correlation self-energy do x=nC+1,nBas-nR do y=nC+1,nBas-nR do p=nC+1,nBas-nR do jb=1,nS SigC(x,y) = SigC(x,y) - 2d0*rho(x,p,jb)*rho(y,p,jb)/Omega(jb) enddo enddo enddo enddo EcGM = 0d0 do i=nC+1,nO EcGM = EcGM + 0.5d0*SigC(i,i) enddo else !----------------! ! GW self-energy ! !----------------! ! Occupied part of the correlation self-energy do x=nC+1,nBas-nR do y=nC+1,nBas-nR do i=nC+1,nO do jb=1,nS eps = e(x) - e(i) + Omega(jb) SigC(x,y) = SigC(x,y) + 2d0*rho(x,i,jb)*rho(y,i,jb)*eps/(eps**2 + eta**2) enddo enddo enddo enddo ! Virtual part of the correlation self-energy do x=nC+1,nBas-nR do y=nC+1,nBas-nR do a=nO+1,nBas-nR do jb=1,nS eps = e(x) - e(a) - Omega(jb) SigC(x,y) = SigC(x,y) + 2d0*rho(x,a,jb)*rho(y,a,jb)*eps/(eps**2 + eta**2) enddo enddo enddo enddo endif end subroutine self_energy_correlation