1 /*
2 Copyright (C) 2014 Jess Wellendorff, 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
10 #include "util.h"
11
12 #define XC_GGA_X_BEEFVDW 285 /* BEEF-vdW exchange */
13 #define XC_GGA_XC_BEEFVDW 286 /* BEEF-vdW exchange-correlation */
14
15 #include "decl_gga.h"
16 #include "maple2c/gga_exc/gga_x_beefvdw.c"
17 #include "work_gga.c"
18
19
20 #ifdef __cplusplus
21 extern "C"
22 #endif
23 const xc_func_info_type xc_func_info_gga_x_beefvdw = {
24 XC_GGA_X_BEEFVDW,
25 XC_EXCHANGE,
26 "BEEF-vdW exchange",
27 XC_FAMILY_GGA,
28 {&xc_ref_Wellendorff2012_235149, NULL, NULL, NULL, NULL},
29 XC_FLAGS_3D | MAPLE2C_FLAGS,
30 1e-24,
31 {0, NULL, NULL, NULL, NULL},
32 NULL, NULL,
33 NULL, work_gga, NULL,
34 };
35
36
37 void
gga_xc_beefvdw_init(xc_func_type * p)38 gga_xc_beefvdw_init(xc_func_type *p)
39 {
40 static int funcs_id [3] = {XC_GGA_X_BEEFVDW, XC_LDA_C_PW_MOD, XC_GGA_C_PBE};
41 static double funcs_coef[3] = {1.0, 0.6001664769, 1.0 - 0.6001664769};
42
43 xc_mix_init(p, 3, funcs_id, funcs_coef);
44 }
45
46 #ifdef __cplusplus
47 extern "C"
48 #endif
49 const xc_func_info_type xc_func_info_gga_xc_beefvdw = {
50 XC_GGA_XC_BEEFVDW,
51 XC_EXCHANGE_CORRELATION,
52 "BEEF-vdW exchange-correlation",
53 XC_FAMILY_GGA,
54 {&xc_ref_Wellendorff2012_235149, NULL, NULL, NULL, NULL},
55 XC_FLAGS_3D | MAPLE2C_FLAGS,
56 1e-12,
57 {0, NULL, NULL, NULL, NULL},
58 gga_xc_beefvdw_init, NULL,
59 NULL, NULL, NULL,
60 };
61