QuAcK/src/MBPT/self_energy_Tmatrix_diag.f90

subroutine self_energy_Tmatrix_diag(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(inout)  :: SigT(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) - Omega1(cd)
        SigT(p) = SigT(p) + rho1(p,i,cd)**2*eps/(eps**2 + eta**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) - Omega2(kl)
        SigT(p) = SigT(p) + rho2(p,a,kl)**2*eps/(eps**2 + eta**2)
      enddo
    enddo
  enddo

end subroutine self_energy_Tmatrix_diag