mirror of
https://github.com/pfloos/quack
synced 2024-09-16 17:35:47 +02:00
51 lines
1.2 KiB
Fortran
51 lines
1.2 KiB
Fortran
|
double precision function dUSigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
|
||
|
|
||
|
! Compute the derivative 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) :: 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,nspin)
|
||
|
|
||
|
! Local variables
|
||
|
|
||
|
integer :: i,a,jb
|
||
|
double precision :: eps
|
||
|
|
||
|
! Initialize
|
||
|
|
||
|
dUSigmaC = 0d0
|
||
|
|
||
|
! Occupied part of the correlation self-energy
|
||
|
|
||
|
do i=nC+1,nO
|
||
|
do jb=1,nS
|
||
|
eps = w - e(i) + Omega(jb)
|
||
|
dUSigmaC = dUSigmaC + rho(p,i,jb,1)**2*(eps/(eps**2 + eta**2))**2
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
! Virtual part of the correlation self-energy
|
||
|
|
||
|
do a=nO+1,nBas-nR
|
||
|
do jb=1,nS
|
||
|
eps = w - e(a) - Omega(jb)
|
||
|
dUSigmaC = dUSigmaC + rho(p,a,jb,1)**2*(eps/(eps**2 + eta**2))**2
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
end function dUSigmaC
|