mirror of
https://github.com/pfloos/quack
synced 2024-08-15 00:58:34 +02:00
95 lines
2.3 KiB
Fortran
95 lines
2.3 KiB
Fortran
|
subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC)
|
||
|
|
||
|
! Compute diagonal of the correlation part of the self-energy
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
! Input variables
|
||
|
|
||
|
double precision,intent(in) :: eta
|
||
|
integer,intent(in) :: nBas
|
||
|
integer,intent(in) :: nC(nspin)
|
||
|
integer,intent(in) :: nO(nspin)
|
||
|
integer,intent(in) :: nV(nspin)
|
||
|
integer,intent(in) :: nR(nspin)
|
||
|
integer,intent(in) :: nSt
|
||
|
double precision,intent(in) :: e(nBas,nspin)
|
||
|
double precision,intent(in) :: Omega(nSt)
|
||
|
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
|
||
|
|
||
|
! Local variables
|
||
|
|
||
|
integer :: i,j,a,b,p,q,jb
|
||
|
double precision :: eps
|
||
|
|
||
|
! Output variables
|
||
|
|
||
|
double precision,intent(out) :: SigC(nBas,nBas,nspin)
|
||
|
|
||
|
! Initialize
|
||
|
|
||
|
SigC(:,:,:) = 0d0
|
||
|
|
||
|
!--------------!
|
||
|
! Spin-up part !
|
||
|
!--------------!
|
||
|
|
||
|
! Occupied part of the correlation self-energy
|
||
|
|
||
|
do p=nC(1)+1,nBas-nR(1)
|
||
|
do q=nC(1)+1,nBas-nR(1)
|
||
|
do i=nC(1)+1,nO(1)
|
||
|
do jb=1,nSt
|
||
|
eps = e(p,1) - e(i,1) + Omega(jb)
|
||
|
SigC(p,q,1) = SigC(p,q,1) + rho(p,i,jb,1)*rho(q,i,jb,1)*eps/(eps**2 + eta**2)
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
! Virtual part of the correlation self-energy
|
||
|
|
||
|
do p=nC(1)+1,nBas-nR(1)
|
||
|
do q=nC(1)+1,nBas-nR(1)
|
||
|
do a=nO(1)+1,nBas-nR(1)
|
||
|
do jb=1,nSt
|
||
|
eps = e(p,1) - e(a,1) - Omega(jb)
|
||
|
SigC(p,q,1) = SigC(p,q,1) + rho(p,a,jb,1)*rho(q,a,jb,1)*eps/(eps**2 + eta**2)
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
!----------------!
|
||
|
! Spin-down part !
|
||
|
!----------------!
|
||
|
|
||
|
! Occupied part of the correlation self-energy
|
||
|
|
||
|
do p=nC(2)+1,nBas-nR(2)
|
||
|
do q=nC(2)+1,nBas-nR(2)
|
||
|
do i=nC(2)+1,nO(2)
|
||
|
do jb=1,nSt
|
||
|
eps = e(p,2) - e(i,2) + Omega(jb)
|
||
|
SigC(p,q,2) = SigC(p,q,2) + rho(p,i,jb,2)*rho(q,i,jb,2)*eps/(eps**2 + eta**2)
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
! Virtual part of the correlation self-energy
|
||
|
|
||
|
do p=nC(2)+1,nBas-nR(2)
|
||
|
do q=nC(2)+1,nBas-nR(2)
|
||
|
do a=nO(2)+1,nBas-nR(2)
|
||
|
do jb=1,nSt
|
||
|
eps = e(p,2) - e(a,2) - Omega(jb)
|
||
|
SigC(p,q,2) = SigC(p,q,2) + rho(p,a,jb,2)*rho(q,a,jb,2)*eps/(eps**2 + eta**2)
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
end do
|
||
|
|
||
|
end subroutine unrestricted_self_energy_correlation
|