subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) ! Compute Becke's 88 GGA exchange energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(3,nGrid) ! Local variables integer :: iG double precision :: b double precision :: r,g,x ! Output variables double precision :: Ex ! Coefficients for B88 GGA exchange functional b = 0.0042d0 ! Compute GGA exchange energy Ex = 0d0 do iG=1,nGrid r = max(0d0,rho(iG)) if(r > threshold) then g = drho(1,iG)**2 + drho(2,iG)**2 + drho(3,iG)**2 x = sqrt(g)/r**(4d0/3d0) Ex = Ex + weight(iG)*r**(4d0/3d0)*(CxLSDA - b*x**2/(1d0 + 6d0*b*x*asinh(x))) end if end do end subroutine UB88_gga_exchange_energy