mirror of
https://github.com/pfloos/quack
synced 2024-06-20 12:12:15 +02:00
55 lines
1.3 KiB
Fortran
55 lines
1.3 KiB
Fortran
subroutine restricted_elda_correlation_potential(aMFL,nGrid,weight,nBas,AO,rho,Fc)
|
|
|
|
! Compute LDA correlation energy of 2-glomium for various states
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
double precision,intent(in) :: aMFL(3)
|
|
integer,intent(in) :: nGrid
|
|
double precision,intent(in) :: weight(nGrid)
|
|
integer,intent(in) :: nBas
|
|
double precision,intent(in) :: AO(nBas,nGrid)
|
|
double precision,intent(in) :: rho(nGrid)
|
|
|
|
! Local variables
|
|
|
|
integer :: mu,nu,iG
|
|
double precision :: r,ec_p
|
|
double precision :: dFcdr
|
|
|
|
! Output variables
|
|
|
|
double precision,intent(out) :: Fc(nBas,nBas)
|
|
|
|
! Compute eLDA correlation potential
|
|
|
|
Fc(:,:) = 0d0
|
|
|
|
do mu=1,nBas
|
|
do nu=1,nBas
|
|
do iG=1,nGrid
|
|
|
|
r = max(0d0,rho(iG))
|
|
|
|
if(r > threshold) then
|
|
|
|
ec_p = aMFL(1)/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
|
|
|
dFcdr = aMFL(2)*r**(-1d0/6d0) + 2d0*aMFL(3)*r**(-1d0/3d0)
|
|
dFcdr = dFcdr/(1d0 + aMFL(2)*r**(-1d0/6d0) + aMFL(3)*r**(-1d0/3d0))
|
|
dFcdr = ec_p*dFcdr/(6d0*r)
|
|
dFcdr = ec_p + dFcdr*r
|
|
|
|
Fc(mu,nu) = Fc(mu,nu) + weight(iG)*AO(mu,iG)*AO(nu,iG)*dFcdr
|
|
|
|
endif
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
|
|
end subroutine restricted_elda_correlation_potential
|