1 /*
2 * XCFun, an arbitrary order exchange-correlation library
3 * Copyright (C) 2020 Ulf Ekström and contributors.
4 *
5 * This file is part of XCFun.
6 *
7 * This Source Code Form is subject to the terms of the Mozilla Public
8 * License, v. 2.0. If a copy of the MPL was not distributed with this
9 * file, You can obtain one at http://mozilla.org/MPL/2.0/.
10 *
11 * For information on the complete list of contributors to the
12 * XCFun library, see: <https://xcfun.readthedocs.io/>
13 */
14
15 #include "SCAN_like_eps.hpp"
16 #include "constants.hpp"
17 #include "functional.hpp"
18
rppSCANC(const densvars<num> & d)19 template <class num> static num rppSCANC(const densvars<num> & d) {
20 num eps_c = SCAN_eps::SCAN_C(d, 2, 1, 0);
21
22 return eps_c;
23 }
24
25 FUNCTIONAL(XC_RPPSCANC) = {"r++SCAN correlation functional",
26 "r++SCAN correlation functional.\n"
27 "Restored-Regularised SCAN functional\n"
28 "J Furness, in preparation"
29 "Implemented by James Furness (@JFurness1)\n",
30 XC_DENSITY | XC_GRADIENT | XC_KINETIC,
31 ENERGY_FUNCTION(rppSCANC) XC_A_B_GAA_GAB_GBB_TAUA_TAUB,
32 XC_PARTIAL_DERIVATIVES,
33 1,
34 1e-11,
35 {0.217, 0.0632, 0.191, 0.0535, 0.015, 0.267, 0.0328},
36 {-7.52313999333e-03,
37 -1.98575241135e-02,
38 -6.43444019823e-02,
39 1.09821296406e-02,
40 2.19642592812e-02,
41 1.09821296406e-02,
42 -1.76156638566e-02,
43 -1.76156638566e-02}};
44