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-dependent Cx coefficient ! 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 ! Parameters for HNO a = 0.0061158387543040335d0 b = -0.00005968703047293955d0 c = -0.00001692245714408755d0 w = wEns(2) CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2) CxGIC = CxLDA*CxGIC ! Compute GIC-LDA exchange energy Ex = 0d0 do iG=1,nGrid r = max(0d0,rho(iG)) if(r > threshold) then Ex = Ex + weight(iG)*CxGIC*r**(4d0/3d0) endif enddo end subroutine RGIC_lda_exchange_energy