mirror of
https://github.com/pfloos/quack
synced 2024-06-02 11:25:28 +02:00
77 lines
1.9 KiB
Fortran
77 lines
1.9 KiB
Fortran
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
|