subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex) ! Compute PBE 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 :: mupbe,kappa double precision :: r,g,s2 ! Output variables double precision :: Ex ! Coefficients for PBE exchange functional mupbe = ((1d0/2d0**(1d0/3d0))/(2d0*(3d0*pi**2)**(1d0/3d0)))**2*0.21951d0 kappa = 0.804d0 ! 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 s2 = g/r**(8d0/3d0) Ex = Ex + weight(iG)*CxLSDA*r**(4d0/3d0)*(1d0 + kappa - kappa/(1d0 + mupbe*s2/kappa)) end if end do end subroutine UPBE_gga_exchange_energy