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_sogga11_params *params; 12 13 assert(p->params != NULL); 14 params = (gga_c_sogga11_params * )(p->params); 15*) 16 17$define lda_c_pw_params 18$define lda_c_pw_modified_params 19$include "lda_c_pw.mpl" 20 21mbeta := 15.75592*0.004235: (* the usual value of 0.066726 *) 22malpha := mbeta/(16*2^(2/3)): 23 24sogga11_yy := (rs, z, xt) -> -malpha*mphi(z)*xt^2/(rs*f_pw(rs, z)): 25 26sogga11_f0 := (rs, z, xt) -> 1 - 1/(1 + sogga11_yy(rs, z, xt)): 27sogga11_f1 := (rs, z, xt) -> 1 - exp(-sogga11_yy(rs, z, xt)): 28 29sogga11_t0 := (rs, z, xt) -> add(params_a_sogga11_a[i]*sogga11_f0(rs, z, xt)^(i-1), i=1..6): 30sogga11_t1 := (rs, z, xt) -> add(params_a_sogga11_b[i]*sogga11_f1(rs, z, xt)^(i-1), i=1..6): 31 32sogga11_f := (rs, z, xt, xs0, xs1) -> 33 f_pw(rs, z)*(sogga11_t0(rs, z, xt) + sogga11_t1(rs, z, xt)): 34 35f := (rs, z, xt, xs0, xs1) -> sogga11_f(rs, z, xt, xs0, xs1): 36