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: mgga_exc *) 10(* prefix: 11 mgga_c_m08_params *params; 12 13 assert(p->params != NULL); 14 params = (mgga_c_m08_params * )(p->params); 15*) 16 17 18$define lda_c_pw_params 19$define lda_c_pw_modified_params 20$include "lda_c_pw.mpl" 21 22$define gga_c_pbe_params 23$include "gga_c_pbe.mpl" 24 25(* the prefactor of t was chosen to get the right K_FACTOR_C in mgga_series_w *) 26m08_f := (rs, z, xt, xs0, xs1, ts0, ts1) -> 27 + mgga_series_w(params_a_m08_a, 12, 2^(2/3)*t_total(z, ts0, ts1)) 28 * f_pw(rs, z) 29 + mgga_series_w(params_a_m08_b, 12, 2^(2/3)*t_total(z, ts0, ts1)) 30 * (f_pbe(rs, z, xt, xs0, xs1) - f_pw(rs, z)): 31 32f := (rs, z, xt, xs0, xs1, us0, us1, ts0, ts1) -> 33 m08_f(rs, z, xt, xs0, xs1, ts0, ts1): 34