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/*
Copyright (C) 2006-2007 M.A.L. Marques
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_XLYP 166 /* XLYP functional */
#define XC_GGA_XC_PBE1W 173 /* Functionals fitted for water */
#define XC_GGA_XC_MPWLYP1W 174 /* Functionals fitted for water */
#define XC_GGA_XC_PBELYP1W 175 /* Functionals fitted for water */
static void
gga_xc_xlyp_init(xc_func_type *p)
{
static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_GGA_X_PW91, XC_GGA_C_LYP};
static double funcs_coef[4] = {1.0 - 0.722 - 0.347, 0.722, 0.347, 1.0};
xc_mix_init(p, 4, funcs_id, funcs_coef);
}
const xc_func_info_type xc_func_info_gga_xc_xlyp = {
XC_GGA_XC_XLYP,
XC_EXCHANGE_CORRELATION,
"XLYP",
XC_FAMILY_GGA,
{&xc_ref_Xu2004_2673, NULL, NULL, NULL, NULL},
XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC,
1e-24,
0, NULL, NULL,
gga_xc_xlyp_init,
NULL, NULL, NULL, NULL
};
static void
gga_xc_pbe1w_init(xc_func_type *p)
{
static int funcs_id [3] = {XC_LDA_C_VWN, XC_GGA_X_PBE, XC_GGA_C_PBE};
static double funcs_coef[3] = {1.0 - 74.0/100.0, 1.0, 74.0/100.0};
xc_mix_init(p, 3, funcs_id, funcs_coef);
}
const xc_func_info_type xc_func_info_gga_xc_pbe1w = {
XC_GGA_XC_PBE1W,
XC_EXCHANGE_CORRELATION,
"PBE1W",
XC_FAMILY_GGA,
{&xc_ref_Dahlke2005_15677, NULL, NULL, NULL, NULL},
XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC,
1e-24,
0, NULL, NULL,
gga_xc_pbe1w_init,
NULL, NULL, NULL, NULL
};
static void
gga_xc_mpwlyp1w_init(xc_func_type *p)
{
static int funcs_id [3] = {XC_LDA_C_VWN, XC_GGA_X_MPW91, XC_GGA_C_LYP};
static double funcs_coef[3] = {1.0 - 88.0/100.0, 1.0, 88.0/100.0};
xc_mix_init(p, 3, funcs_id, funcs_coef);
}
const xc_func_info_type xc_func_info_gga_xc_mpwlyp1w = {
XC_GGA_XC_MPWLYP1W,
XC_EXCHANGE_CORRELATION,
"mPWLYP1w",
XC_FAMILY_GGA,
{&xc_ref_Dahlke2005_15677, NULL, NULL, NULL, NULL},
XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC,
1e-24,
0, NULL, NULL,
gga_xc_mpwlyp1w_init,
NULL, NULL, NULL, NULL
};
static void
gga_xc_pbelyp1w_init(xc_func_type *p)
{
static int funcs_id [3] = {XC_LDA_C_VWN, XC_GGA_X_PBE, XC_GGA_C_LYP};
static double funcs_coef[3] = {1.0 - 74.0/100.0, 1.0, 74.0/100.0};
xc_mix_init(p, 3, funcs_id, funcs_coef);
}
const xc_func_info_type xc_func_info_gga_xc_pbelyp1w = {
XC_GGA_XC_PBELYP1W,
XC_EXCHANGE_CORRELATION,
"PBELYP1W",
XC_FAMILY_GGA,
{&xc_ref_Dahlke2005_15677, NULL, NULL, NULL, NULL},
XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC,
1e-32,
0, NULL, NULL,
gga_xc_pbelyp1w_init,
NULL, NULL, NULL, NULL
};
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