subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC) ! Compute correlation part of the self-energy implicit none include 'parameters.h' ! Input variables logical,intent(in) :: COHSEX,SOSEX integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: e(nBas),Omega(nS),rho(nBas,nBas,nS),rhox(nBas,nBas,nS) ! Local variables integer :: i,j,a,b,x,y,jb double precision :: eps,eta ! Output variables double precision,intent(out) :: SigC(nBas,nBas) double precision,intent(out) :: EcGM ! Initialize SigC = 0d0 ! Infinitesimal eta = 0.001d0 ! COHSEX static approximation if(COHSEX) then ! COHSEX: occupied part of the correlation self-energy do x=nC+1,nBas-nR do y=nC+1,nBas-nR do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 ! SigC(x,y) = SigC(x,y) + 4d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb) SigC(x,y) = SigC(x,y) + 2d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb) enddo enddo enddo enddo enddo ! COHSEX: 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 jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 SigC(x,y) = SigC(x,y) - 2d0*rho(x,a,jb)*rho(y,a,jb)/Omega(jb) enddo enddo enddo enddo enddo EcGM=0d0 do i=nC+1,nO EcGM = EcGM + SigC(i,i) enddo else ! Occupied part of the correlation self-energy do x=nC+1,nBas-nR do y=nC+1,nBas-nR do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 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 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 jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 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 enddo if(SOSEX) then ! SOSEX: occupied part of the correlation self-energy do x=nC+1,nBas-nR do y=nC+1,nBas-nR do i=nC+1,nO jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(i) + Omega(jb) SigC(x,y) = SigC(x,y) - rho(x,i,jb)*rhox(y,i,jb)/eps enddo enddo enddo enddo enddo ! SOSEX: 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 jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 eps = e(x) - e(a) - Omega(jb) SigC(x,y) = SigC(x,y) - rho(x,a,jb)*rhox(y,a,jb)/eps enddo enddo enddo enddo enddo endif endif end subroutine self_energy_correlation