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_c_zvpbeint_params *params; 12 13 assert(p->params != NULL); 14 params = (gga_c_zvpbeint_params * )(p->params); 15*) 16 17params_a_gamma := (1 - log(2))/Pi^2: 18params_a_BB := 1: 19$include "gga_c_pbe.mpl" 20 21zvpbeint_nu := (rs, z, t) -> 22 t*mphi(z)*(3/rs)^(1/6): 23 24(* we write (z^2)^(omega/2) instead of z^omega in order to 25 avoid the use of abs(z). Max is required not to get float 26 exceptions for z->0 *) 27zvpbeint_ff := (rs, z, t) -> 28 exp(-params_a_alpha*zvpbeint_nu(rs, z, t)^3*m_max(z^2, 1e-20)^(params_a_omega/2)): 29 30f := (rs, z, xt, xs0, xs1) -> 31 f_pw(rs, z) + zvpbeint_ff(rs, z, tp(rs, z, xt))*fH(rs, z, tp(rs, z, xt)): 32