subroutine self_energy_Tmatrix_diag_so(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT) ! 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) :: Omega1(nVV) double precision,intent(in) :: rho1(nBas,nBas,nVV) double precision,intent(in) :: Omega2(nOO) double precision,intent(in) :: rho2(nBas,nBas,nOO) ! Local variables integer :: i,j,k,l,a,b,c,d,p,cd,kl double precision :: eps ! Output variables double precision,intent(out) :: SigT(nBas) ! Initialize SigT(:) = 0d0 !---------------------------------------------- ! T-matrix self-energy in the spinorbital basis !---------------------------------------------- ! 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) - Omega1(cd) SigT(p) = SigT(p) + rho1(p,i,cd)**2/eps 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) - Omega2(kl) SigT(p) = SigT(p) + rho2(p,a,kl)**2/eps enddo enddo enddo end subroutine self_energy_Tmatrix_diag_so