1(* 2 Copyright (C) 2017 M.A.L. Marques 3 2019 Susi Lehtola 4 5 This Source Code Form is subject to the terms of the Mozilla Public 6 License, v. 2.0. If a copy of the MPL was not distributed with this 7 file, You can obtain one at http://mozilla.org/MPL/2.0/. 8*) 9 10(* type: gga_exc *) 11(* prefix: 12 gga_c_am05_params *params; 13 14 assert(p->params != NULL); 15 params = (gga_c_am05_params * )(p->params); 16*) 17 18$define lda_c_pw_params 19$define lda_c_pw_modified_params 20$include "lda_c_pw.mpl" 21 22XX := s -> 1/(1 + params_a_alpha*s^2): 23ff := s -> XX(s) + params_a_gamma*(1 - XX(s)): 24 25f := (rs, z, xt, xs0, xs1) -> f_pw(rs, z)*( 26 + (1 + z)/2 * ff(X2S*xs0) 27 + (1 - z)/2 * ff(X2S*xs1) 28): 29