1(* 2 Copyright (C) 2017 M.A.L. Marques 3 4 This Source Code Form is subject to the terms of the Mozilla Public 5 License, v. 2.0. If a copy of the MPL was not distributed with this 6 file, You can obtain one at http://mozilla.org/MPL/2.0/. 7*) 8 9(* type: gga_exc *) 10 11$define gga_x_rpw86_params 12$include "gga_x_pw86.mpl" 13 14lv_alpha := 0.02178: 15lv_beta := 1.15: 16lv_muLV := 0.8491/9: 17 18lv_f0 := s -> 19 + (1 + lv_muLV*s^2)/(1 + lv_alpha*s^6) 20 + lv_alpha*s^6*pw86_f0(s)/(lv_beta + lv_alpha*s^6): 21 22lv_f := x -> lv_f0(X2S*x): 23 24f := (rs, z, xt, xs0, xs1) -> gga_exchange(lv_f, rs, z, xs0, xs1): 25