subroutine regularized_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,a,p,cd,kl double precision :: eps double precision :: kappa double precision :: fk ! Output variables double precision,intent(inout) :: SigT(nBas) !-----------------------------------------! ! Parameters for regularized calculations ! !-----------------------------------------! kappa = 1d0 !---------------------------------------------- ! 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) fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps SigT(p) = SigT(p) + rho1(p,i,cd)**2*fk 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) fk = (1d0 - exp(-2d0*eps**2/kappa**2))/eps SigT(p) = SigT(p) + rho2(p,a,kl)**2*fk enddo enddo enddo end subroutine regularized_self_energy_Tmatrix_diag