mirror of
https://github.com/pfloos/quack
synced 2024-11-08 15:13:53 +01:00
72 lines
1.8 KiB
Fortran
72 lines
1.8 KiB
Fortran
|
subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,rho2,SigT)
|
||
|
|
|
||
|
|
! Compute 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,q,cd,kl
|
||
|
|
double precision :: eps
|
||
|
|
|
||
|
|
! Output variables
|
||
|
|
|
||
|
|
double precision,intent(out) :: SigT(nBas,nBas)
|
||
|
|
|
||
|
|
! Initialize
|
||
|
|
|
||
|
|
SigT = 0d0
|
||
|
|
|
||
|
|
! Occupied part of the T-matrix self-energy
|
||
|
|
|
||
|
|
do p=nC+1,nBas-nR
|
||
|
|
do q=nC+1,nBas-nR
|
||
|
|
do i=nC+1,nO
|
||
|
|
cd = 0
|
||
|
|
do c=nO+1,nBas-nR
|
||
|
|
do d=c+1,nBas-nR
|
||
|
|
cd = cd + 1
|
||
|
|
eps = e(p) + e(i) - Omega1(cd)
|
||
|
|
SigT(p,q) = SigT(p,q) + 2d0*rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
! Virtual part of the T-matrix self-energy
|
||
|
|
|
||
|
|
do p=nC+1,nBas-nR
|
||
|
|
do q=nC+1,nBas-nR
|
||
|
|
do a=nO+1,nBas-nR
|
||
|
|
kl = 0
|
||
|
|
do k=nC+1,nO
|
||
|
|
do l=k+1,nO
|
||
|
|
kl = kl + 1
|
||
|
|
eps = e(p) + e(a) - Omega2(kl)
|
||
|
|
SigT(p,q) = SigT(p,q) + 2d0*rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end subroutine self_energy_Tmatrix
|