subroutine regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC) ! Compute 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,j,a,b integer :: p,q,r integer :: jb double precision :: eps double precision :: kappa double precision :: fk ! Output variables double precision,intent(out) :: SigC(nBas,nBas) double precision,intent(out) :: EcGM ! Initialize SigC(:,:) = 0d0 !---------------------------------------------! ! Parameters for regularized MP2 calculations ! !---------------------------------------------! kappa = 1d0 !-----------------------------! ! 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 do p=nC+1,nBas-nR do q=nC+1,nBas-nR do i=nC+1,nO do jb=1,nS eps = e(p) - e(i) + Omega(jb) fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,jb)*rho(q,i,jb)*fk end do end do end do end do ! Virtual part of the correlation self-energy do p=nC+1,nBas-nR do q=nC+1,nBas-nR do a=nO+1,nBas-nR do jb=1,nS eps = e(p) - e(a) - Omega(jb) fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,jb)*rho(q,a,jb)*fk end do 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 eps = e(a) - e(i) + Omega(jb) fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps EcGM = EcGM - 4d0*rho(a,i,jb)**2*fk end do end do end do end if end subroutine regularized_self_energy_correlation