subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex) ! Compute the restricted version of the GIC exchange functional 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) double precision,intent(in) :: rho(nGrid) ! Local variables integer :: iG double precision :: r double precision :: a,b,c,w double precision :: CxGIC ! Output variables double precision :: Ex ! Weight-denepdent Cx coefficient a = + 0.5751782560799208d0 b = - 0.021108186591137282d0 c = - 0.36718902716347124d0 w = wEns(2) CxGIC = CxLDA*w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) ! Compute GIC-LDA exchange energy Ex = 0d0 do iG=1,nGrid r = max(0d0,rho(iG)) if(r > threshold) then Ex = Ex + weight(iG)*CxLDA*r**(4d0/3d0) Ex = Ex + weight(iG)*CxGIC*r**(4d0/3d0) endif enddo end subroutine RGIC_lda_exchange_energy