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_vsxc_params *params; 12 13 assert(p->params != NULL); 14 params = (mgga_c_vsxc_params * )(p->params); 15*) 16 17$define lda_c_pw_params 18$define lda_c_pw_modified_params 19$include "lda_c_pw.mpl" 20 21$include "gvt4.mpl" 22 23if evalb(Polarization = "ferr") then 24 vsxc_fpar := (rs, z, xs0, xs1, ts0, ts1) -> 25 + f_pw(rs, 1) 26 * gtv4(params_a_alpha_ss, params_a_dss, xs0, 2*(ts0 - K_FACTOR_C)) 27 * Fermi_D(xs0, ts0): 28 29 vsxc_fperp := (rs, z, xs0, xs1, ts0, ts1) -> 0: 30else 31 vsxc_comp := (rs, z, spin, xs, ts) -> 32 + lda_stoll_par(f_pw, rs, z, 1) 33 * gtv4(params_a_alpha_ss, params_a_dss, xs, 2*(ts - K_FACTOR_C)) 34 * Fermi_D(xs, ts): 35 36 (* The parallel and perpendicular components of the energy *) 37 vsxc_fpar := (rs, z, xs0, xs1, ts0, ts1) -> 38 + vsxc_comp(rs, z, 1, xs0, ts0) 39 + vsxc_comp(rs, -z, -1, xs1, ts1): 40 41 vsxc_fperp := (rs, z, xs0, xs1, ts0, ts1) -> 42 + lda_stoll_perp(f_pw, rs, z) 43 * gtv4(params_a_alpha_ab, params_a_dab, sqrt(xs0^2 + xs1^2), 2*(ts0 + ts1 - 2*K_FACTOR_C)): 44end if: 45 46vsxc_f := (rs, z, xs0, xs1, ts0, ts1) -> 47 + vsxc_fpar (rs, z, xs0, xs1, ts0, ts1) 48 + vsxc_fperp(rs, z, xs0, xs1, ts0, ts1): 49 50f := (rs, z, xt, xs0, xs1, us0, us1, ts0, ts1) -> 51 vsxc_f(rs, z, xs0, xs1, ts0, ts1): 52