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/*
Copyright (C) 2015 Susi Lehtola
This Source Code Form is subject to the terms of the Mozilla Public
License, v. 2.0. If a copy of the MPL was not distributed with this
file, You can obtain one at http://mozilla.org/MPL/2.0/.
*/
#include "util.h"
#define XC_GGA_XC_VV10 255 /* Vydrov and Van Voorhis */
#define XC_HYB_GGA_XC_LC_VV10 469 /* Vydrov and Van Voorhis */
static void
gga_xc_vv10_init(xc_func_type *p)
{
static int funcs_id [2] = {XC_GGA_X_RPW86, XC_GGA_C_PBE};
static double funcs_coef[2] = {1.0, 1.0};
xc_mix_init(p, 2, funcs_id, funcs_coef);
p->nlc_b = 5.9;
p->nlc_C = 0.0093;
}
static void
hyb_gga_xc_lc_vv10_init(xc_func_type *p)
{
static int funcs_id [2] = {XC_GGA_X_HJS_PBE, XC_GGA_C_PBE};
static double funcs_coef[2] = {1.0, 1.0};
xc_mix_init(p, 2, funcs_id, funcs_coef);
p->cam_omega = 0.45;
p->cam_alpha = 1.0;
p->cam_beta = -1.0;
p->nlc_b = 6.3;
p->nlc_C = 0.0089;
xc_gga_x_wpbeh_set_params(p->func_aux[0], p->cam_omega);
}
const xc_func_info_type xc_func_info_gga_xc_vv10 = {
XC_GGA_XC_VV10,
XC_EXCHANGE_CORRELATION,
"Vydrov and Van Voorhis",
XC_FAMILY_GGA,
{&xc_ref_Vydrov2010_244103, NULL, NULL, NULL, NULL},
XC_FLAGS_3D | XC_FLAGS_VV10 | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC,
1e-32,
0, NULL, NULL,
gga_xc_vv10_init,
NULL, NULL, NULL, NULL
};
const xc_func_info_type xc_func_info_hyb_gga_xc_lc_vv10 = {
XC_HYB_GGA_XC_LC_VV10,
XC_EXCHANGE_CORRELATION,
"Vydrov and Van Voorhis",
XC_FAMILY_HYB_GGA,
{&xc_ref_Vydrov2010_244103, NULL, NULL, NULL, NULL},
XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_VV10 | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC,
1e-32,
0, NULL, NULL,
hyb_gga_xc_lc_vv10_init,
NULL, NULL, NULL, NULL
};
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