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eLDA correlation potential under work

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Pierre-Francois Loos 2020-03-17 11:50:11 +01:00
parent 871f11ef40
commit c7434afdc2
1 changed files with 54 additions and 0 deletions
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src/eDFT/restricted_elda_correlation_potential.f90 Normal file
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subroutine restricted_elda_correlation_potential(nEns,aMFL,nGrid,weight,nBas,AO,rho,Fc)
! Compute LDA correlation energy of 2-glomium for various states
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nEns
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