subroutine GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Om1,rho1,Om2,rho2,EcGM,Sig,Z) ! Compute diagonal of the correlation part of the T-matrix self-energy implicit none include 'parameters.h' ! Input variables 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) :: nOO integer,intent(in) :: nVV double precision,intent(in) :: e(nBas) double precision,intent(in) :: Om1(nVV) double precision,intent(in) :: rho1(nBas,nBas,nVV) double precision,intent(in) :: Om2(nOO) double precision,intent(in) :: rho2(nBas,nBas,nOO) ! Local variables integer :: i,j,a,b,p,cd,kl double precision :: num,eps ! Output variables double precision,intent(inout) :: EcGM double precision,intent(inout) :: Sig(nBas) double precision,intent(inout) :: Z(nBas) !---------------------------------------------- ! Occupied part of the T-matrix self-energy !---------------------------------------------- do p=nC+1,nBas-nR do i=nC+1,nO do cd=1,nVV eps = e(p) + e(i) - Om1(cd) num = rho1(p,i,cd)**2 Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 enddo enddo enddo !---------------------------------------------- ! Virtual part of the T-matrix self-energy !---------------------------------------------- do p=nC+1,nBas-nR do a=nO+1,nBas-nR do kl=1,nOO eps = e(p) + e(a) - Om2(kl) num = rho2(p,a,kl)**2 Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2) Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 enddo enddo enddo !---------------------------------------------- ! Galitskii-Migdal correlation energy !---------------------------------------------- do i=nC+1,nO do j=nC+1,nO do cd=1,nVV eps = e(i) + e(j) - Om1(cd) num = rho1(i,j,cd)**2 EcGM = EcGM + num*eps/(eps**2 + eta**2) enddo enddo enddo do a=nO+1,nBas-nR do b=nO+1,nBas-nR do kl=1,nOO eps = e(a) + e(b) - Om2(kl) num = rho2(a,b,kl)**2 EcGM = EcGM - num*eps/(eps**2 + eta**2) enddo enddo enddo end subroutine