mirror of
https://github.com/pfloos/quack
synced 2025-01-09 12:44:04 +01:00
53 lines
1.3 KiB
Fortran
53 lines
1.3 KiB
Fortran
|
double precision function RGW_SRG_ReSigC(p,w,s,nBas,nC,nO,nV,nR,nS,e,Om,rho)
|
||
|
|
||
|
! Compute diagonal of the correlation part of the self-energy
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
! Input variables
|
||
|
|
||
|
integer,intent(in) :: p
|
||
|
double precision,intent(in) :: w
|
||
|
double precision,intent(in) :: s
|
||
|
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) :: Om(nS)
|
||
|
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||
|
|
||
|
! Local variables
|
||
|
|
||
|
integer :: i,a,m
|
||
|
double precision :: Dpim,Dpam
|
||
|
|
||
|
! Initialize
|
||
|
|
||
|
RGW_SRG_ReSigC = 0d0
|
||
|
|
||
|
! Occupied part of the correlation self-energy
|
||
|
|
||
|
do i=nC+1,nO
|
||
|
do m=1,nS
|
||
|
Dpim = w - e(i) + Om(m)
|
||
|
RGW_SRG_ReSigC = RGW_SRG_ReSigC &
|
||
|
+ 2d0*rho(p,i,m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
! Virtual part of the correlation self-energy
|
||
|
|
||
|
do a=nO+1,nBas-nR
|
||
|
do m=1,nS
|
||
|
Dpam = w - e(a) - Om(m)
|
||
|
RGW_SRG_ReSigC = RGW_SRG_ReSigC &
|
||
|
+ 2d0*rho(p,a,m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
end function
|