1 /*
2 Copyright (C) 2013 Rolf Wuerdemann, 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 #include "util.h"
10
11 #define XC_HYB_GGA_XC_LCY_PBE 467 /* PBE with yukawa screening */
12
13 void
xc_hyb_gga_xc_lcy_pbe_init(xc_func_type * p)14 xc_hyb_gga_xc_lcy_pbe_init(xc_func_type *p)
15 {
16 static int funcs_id [2] = {XC_GGA_X_SFAT_PBE, XC_GGA_C_PBE};
17 static double funcs_coef[2];
18
19 double gamma = 0.75;
20
21 funcs_coef[0] = 1.0;
22 funcs_coef[1] = 1.0;
23
24 xc_mix_init(p, 2, funcs_id, funcs_coef);
25
26 xc_func_set_ext_params(p->func_aux[0], &gamma);
27
28 p->cam_omega = gamma;
29 p->cam_alpha = 1.0;
30 p->cam_beta = -1.0;
31 }
32
33 #ifdef __cplusplus
34 extern "C"
35 #endif
36 const xc_func_info_type xc_func_info_hyb_gga_xc_lcy_pbe = {
37 XC_HYB_GGA_XC_LCY_PBE,
38 XC_EXCHANGE_CORRELATION,
39 "LCY version of PBE",
40 XC_FAMILY_HYB_GGA,
41 {&xc_ref_Seth2012_901, &xc_ref_Seth2013_2286, NULL, NULL, NULL},
42 XC_FLAGS_3D | XC_FLAGS_HYB_CAMY | XC_FLAGS_I_HAVE_ALL,
43 1e-32,
44 {0, NULL, NULL, NULL, NULL},
45 xc_hyb_gga_xc_lcy_pbe_init, NULL,
46 NULL, NULL, NULL
47 };
48