mirror of
https://github.com/pfloos/quack
synced 2024-09-16 17:35:47 +02:00
73 lines
1.6 KiB
Fortran
73 lines
1.6 KiB
Fortran
|
subroutine renormalization_factor_so(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
|
||
|
|
||
|
! Compute renormalization factor for GW
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
! Input variables
|
||
|
|
||
|
logical,intent(in) :: COHSEX
|
||
|
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) :: nS
|
||
|
double precision,intent(in) :: e(nBas)
|
||
|
double precision,intent(in) :: Omega(nS)
|
||
|
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||
|
|
||
|
! Local variables
|
||
|
|
||
|
integer :: p,i,a,jb
|
||
|
double precision :: eps
|
||
|
|
||
|
! Output variables
|
||
|
|
||
|
double precision,intent(out) :: Z(nBas)
|
||
|
|
||
|
! Initialize
|
||
|
|
||
|
Z(:) = 0d0
|
||
|
|
||
|
! static COHSEX approximation
|
||
|
|
||
|
if(COHSEX) then
|
||
|
|
||
|
Z(:) = 1d0
|
||
|
return
|
||
|
|
||
|
else
|
||
|
|
||
|
! Occupied part of the correlation self-energy
|
||
|
|
||
|
do p=nC+1,nBas-nR
|
||
|
do i=nC+1,nO
|
||
|
do jb=1,nS
|
||
|
eps = e(p) - e(i) + Omega(jb)
|
||
|
Z(p) = Z(p) - 1d0*rho(p,i,jb)**2*(eps/(eps**2 + eta**2))**2
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
! Virtual part of the correlation self-energy
|
||
|
|
||
|
do p=nC+1,nBas-nR
|
||
|
do a=nO+1,nBas-nR
|
||
|
do jb=1,nS
|
||
|
eps = e(p) - e(a) - Omega(jb)
|
||
|
Z(p) = Z(p) - 1d0*rho(p,a,jb)**2*(eps/(eps**2 + eta**2))**2
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
end if
|
||
|
|
||
|
! Compute renormalization factor from derivative of SigC
|
||
|
|
||
|
Z(:) = 1d0/(1d0 - Z(:))
|
||
|
|
||
|
end subroutine renormalization_factor_so
|