subroutine regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z) ! Compute renormalization factor of the T-matrix self-energy implicit none include 'parameters.h' ! Input variables double precision,intent(in) :: eta integer,intent(in) :: nBas,nC,nO,nV,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,dfk ! Output variables double precision,intent(out) :: Z(nBas) !-----------------------------------------! ! Parameters for regularized calculations ! !-----------------------------------------! kappa = 1.1d0 ! 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(-kappa*abs(eps)))**2/eps dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps))) dfk = dfk*fk Z(p) = Z(p) - rho1(p,i,cd)**2*dfk enddo enddo enddo ! Virtual part of the T-matrix self-energy do p=nC+1,nBas-nR do a=1,nV-nR do kl=1,nOO eps = e(p) + e(nO+a) - Omega2(kl) fk = (1d0 - exp(-kappa*abs(eps)))**2/eps dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps))) dfk = dfk*fk Z(p) = Z(p) - rho2(p,nO+a,kl)**2*dfk enddo enddo enddo end subroutine regularized_renormalization_factor_Tmatrix