mirror of
https://github.com/pfloos/quack
synced 2024-06-13 16:55:28 +02:00
75 lines
1.7 KiB
Fortran
75 lines
1.7 KiB
Fortran
subroutine ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,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
|
|
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) :: rhoL(nBas,nBas,nS)
|
|
double precision,intent(in) :: rhoR(nBas,nBas,nS)
|
|
|
|
! Local variables
|
|
|
|
integer :: i,a,p,q,m
|
|
double precision :: eps
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: SigC(nBas)
|
|
double precision,intent(out) :: EcGM
|
|
|
|
! Initialize
|
|
|
|
SigC(:) = 0d0
|
|
|
|
!-----------------------------
|
|
! GW self-energy
|
|
!-----------------------------
|
|
|
|
! Occupied part of the correlation self-energy
|
|
|
|
do p=nC+1,nBas-nR
|
|
do i=nC+1,nO
|
|
do m=1,nS
|
|
eps = e(p) - e(i) + Om(m)
|
|
SigC(p) = SigC(p) + rhoL(i,p,m)*rhoR(i,p,m)*eps/(eps**2 + eta**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 m=1,nS
|
|
eps = e(p) - e(a) - Om(m)
|
|
SigC(p) = SigC(p) + rhoL(p,a,m)*rhoR(p,a,m)*eps/(eps**2 + eta**2)
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
! GM correlation energy
|
|
|
|
EcGM = 0d0
|
|
do i=nC+1,nO
|
|
do a=nO+1,nBas-nR
|
|
do m=1,nS
|
|
eps = e(a) - e(i) + Om(m)
|
|
EcGM = EcGM - 2d0*rhoL(a,i,m)*rhoR(a,i,m)*eps/(eps**2 + eta**2)
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
end subroutine
|