subroutine RGIC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx) ! Compute the restricted version of the GIC exchange potential implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) 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,vAO double precision :: a,b,c,w double precision :: CxGIC ! Output variables double precision,intent(out) :: Fx(nBas,nBas) ! Weight-dependent Cx coefficient for RMFL20 exchange functional ! Parameters for H2 at equilibrium ! a = + 0.5751782560799208d0 ! b = - 0.021108186591137282d0 ! c = - 0.36718902716347124d0 ! Parameters for stretch H2 ! a = + 0.01922622507087411d0 ! b = - 0.01799647558018601d0 ! c = - 0.022945430666782573d0 ! Parameters for He a = 1.9125735895875828d0 b = 2.715266992840757d0 c = 2.1634223380633086d0 w = wEns(2) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) CxGIC = CxLDA*CxGIC ! Compute LDA exchange matrix in the AO basis Fx(:,:) = 0d0 do mu=1,nBas do nu=1,nBas do iG=1,nGrid r = max(0d0,rho(iG)) if(r > threshold) then vAO = weight(iG)*AO(mu,iG)*AO(nu,iG) Fx(mu,nu) = Fx(mu,nu) + vAO*4d0/3d0*CxGIC*r**(1d0/3d0) endif enddo enddo enddo end subroutine RGIC_lda_exchange_potential