subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex) ! Compute Gill's 96 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(ncart,nGrid) ! Local variables integer :: iG double precision :: beta double precision :: r,g ! Output variables double precision :: Ex ! Coefficients for G96 GGA exchange functional beta = 1d0/137d0 ! 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 Ex = Ex + weight(iG)*r**(4d0/3d0)*(CxLSDA - beta*g**(3d0/4d0)/r**2) end if end do end subroutine UG96_gga_exchange_energy