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(* prefix: 11 gga_xc_b97_params *params; 12 13 assert(p->params != NULL); 14 params = (gga_xc_b97_params * )(p->params); 15*) 16 17$define lda_c_pw_params 18$include "lda_c_pw.mpl" 19 20$define lda_x_params 21$include "lda_x.mpl" 22 23$include "b97.mpl" 24 25f := (rs, z, xt, xs0, xs1) -> 26 + b97_f(f_lda_x, 0.004, params_a_c_x, 0, [0, 0, 0, 0, 0], 27 rs, z, xs0, xs1) 28 + b97_f(f_pw, 0.2, params_a_c_ss, 0.006, params_a_c_ab, 29 rs, z, xs0, xs1): 30