mirror of https://github.com/pfloos/quack
86 lines
2.1 KiB
Fortran
86 lines
2.1 KiB
Fortran
subroutine GF2_reg_self_energy_diag(eta,nBas,nC,nO,nV,nR,e,ERI,SigC,Z)
|
|
|
|
! Compute diagonal part of the GF2 self-energy and its renormalization factor
|
|
|
|
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
|
|
double precision,intent(in) :: e(nBas)
|
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
|
|
|
! Local variables
|
|
|
|
integer :: i,j,a,b
|
|
integer :: p
|
|
double precision :: eps
|
|
double precision :: num
|
|
|
|
double precision :: s
|
|
double precision :: kappa
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: SigC(nBas)
|
|
double precision,intent(out) :: Z(nBas)
|
|
|
|
! Initialize
|
|
|
|
SigC(:) = 0d0
|
|
Z(:) = 0d0
|
|
|
|
!-----------------------------------------!
|
|
! Parameters for regularized calculations !
|
|
!-----------------------------------------!
|
|
|
|
s = 100d0
|
|
|
|
!----------------------------------------------------!
|
|
! Compute GF2 self-energy and renormalization factor !
|
|
!----------------------------------------------------!
|
|
|
|
do p=nC+1,nBas-nR
|
|
do i=nC+1,nO
|
|
do j=nC+1,nO
|
|
do a=nO+1,nBas-nR
|
|
|
|
eps = e(p) + e(a) - e(i) - e(j)
|
|
kappa = 1d0 - exp(-2d0*eps**2*s)
|
|
num = kappa*(2d0*ERI(p,a,i,j) - ERI(p,a,j,i))*ERI(p,a,i,j)
|
|
|
|
SigC(p) = SigC(p) + num*eps/(eps**2 + eta**2)
|
|
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
do p=nC+1,nBas-nR
|
|
do i=nC+1,nO
|
|
do a=nO+1,nBas-nR
|
|
do b=nO+1,nBas-nR
|
|
|
|
eps = e(p) + e(i) - e(a) - e(b)
|
|
kappa = 1d0 - exp(-2d0*eps**2*s)
|
|
num = kappa*(2d0*ERI(p,i,a,b) - ERI(p,i,b,a))*ERI(p,i,a,b)
|
|
|
|
SigC(p) = SigC(p) + num*eps/(eps**2 + eta**2)
|
|
Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
Z(:) = 1d0/(1d0 - Z(:))
|
|
|
|
end subroutine
|