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https://github.com/pfloos/quack
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55 lines
1.4 KiB
Fortran
55 lines
1.4 KiB
Fortran
subroutine xc_potential_grid(nBas,nGrid,AO,rho,Fx,Vxgrid)
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! Compute the exchange-correlation potential on the grid
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nBas, nGrid
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double precision,intent(in) :: rho(nGrid,nspin)
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double precision,intent(in) :: Fx(nBas,nBas,nspin)
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double precision,intent(in) :: AO(nBas,nGrid)
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! Local variables
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integer :: mu,nu
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integer :: ispin,iG
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double precision :: r
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double precision :: Fxgrid(nGrid,nspin)
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! Output variables
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double precision,intent(out) :: Vxgrid(nGrid)
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! Compute Vx
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Vxgrid(:) = 0d0
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Fxgrid(:,:) = 0d0
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do iG=1,nGrid
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do ispin=1,nspin
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do mu=1,nBas
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do nu=1,nBas
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r = max(0d0,rho(iG,ispin))
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if(r > threshold) then
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Fxgrid(iG,ispin) = Fxgrid(iG,ispin) + AO(mu,iG)*AO(nu,iG)*4d0/3d0*CxLSDA*r**(1d0/3d0)
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endif
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enddo
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enddo
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enddo
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enddo
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Vxgrid(:)=Fxgrid(:,1)+Fxgrid(:,2)
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open(411, file = 'Vxgrid.dat', status = 'new')
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do iG=1,nGrid
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write(411,*) iG, Vxgrid(iG)
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end do
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close(411)
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end subroutine xc_potential_grid
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