subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC) ! Compute diagonal of the correlation part of the regularized 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,a,p,q,jb double precision :: Dpijb,Dpajb ! Output variables double precision,intent(out) :: SigC(nBas) double precision,intent(out) :: EcGM ! Initialize SigC(:) = 0d0 !----------------------------- ! COHSEX static self-energy !----------------------------- if(COHSEX) then ! COHSEX: SEX part of the COHSEX correlation self-energy do p=nC+1,nBas-nR do i=nC+1,nO do jb=1,nS SigC(p) = SigC(p) + 4d0*rho(p,i,jb)**2/Omega(jb) 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 jb=1,nS SigC(p) = SigC(p) - 2d0*rho(p,q,jb)**2/Omega(jb) end do end do end do ! GM correlation energy EcGM = 0d0 do i=nC+1,nO EcGM = EcGM - SigC(i) end do !----------------------------- ! GW self-energy !----------------------------- else ! Occupied part of the correlation self-energy do p=nC+1,nBas-nR do i=nC+1,nO do jb=1,nS Dpijb = e(p) - e(i) + Omega(jb) SigC(p) = SigC(p) + 2d0*rho(p,i,jb)**2*(1d0 - exp(-2d0*eta*Dpijb*Dpijb))/Dpijb 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 jb=1,nS Dpajb = e(p) - e(a) - Omega(jb) SigC(p) = SigC(p) + 2d0*rho(p,a,jb)**2*(1d0 - exp(-2d0*eta*Dpajb*Dpajb))/Dpajb end do end do end do ! GM correlation energy EcGM = 0d0 do i=nC+1,nO do a=nO+1,nBas-nR do jb=1,nS EcGM = EcGM - 4d0*rho(a,i,jb)**2 end do end do end do end if end subroutine regularized_self_energy_correlation_diag