#include <math.h>
#include <stddef.h>
#include "functionals.h"
Defines | |
#define | _XOPEN_SOURCE 600 |
#define | _XOPEN_SOURCE_EXTENDED 1 |
#define | __CVERSION__ |
Functions | |
static int | becke_isgga (void) |
static int | becke_read (const char *conf_line) |
static real | becke_energy (const FunDensProp *dens_prop) |
static void | becke_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
static void | becke_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
static void | becke_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
static void | becke_fourth (FunFourthFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
Variables | |
Functional | BeckeFunctional |
static const real | BECKE_THRESHOLD = 1e-14 |
static const real | BETA = 0.0042 |
or exactly: Becke GGA correction to the functional. (total Becke(88) energy is E_LDA+E_BCK). (c) Pawel Salek, pawsa@theochem.kth.se, aug 2001 Z. Rinkevicius adapted for open shell systems: energy, first derivatives. NOTE: this file may seem unnecessarily complex but the structure does pay off when implementing multiple functionals depending on different parameters.
#define __CVERSION__ |
#define _XOPEN_SOURCE 600 |
#define _XOPEN_SOURCE_EXTENDED 1 |
static real becke_energy | ( | const FunDensProp * | dens_prop | ) | [static] |
static void becke_first | ( | FunFirstFuncDrv * | ds, | |
real | factor, | |||
const FunDensProp * | dens_prop | |||
) | [static] |
static void becke_fourth | ( | FunFourthFuncDrv * | ds, | |
real | factor, | |||
const FunDensProp * | dens_prop | |||
) | [static] |
static int becke_isgga | ( | void | ) | [static] |
static int becke_read | ( | const char * | conf_line | ) | [static] |
static void becke_second | ( | FunSecondFuncDrv * | ds, | |
real | factor, | |||
const FunDensProp * | dens_prop | |||
) | [static] |
static void becke_third | ( | FunThirdFuncDrv * | ds, | |
real | factor, | |||
const FunDensProp * | dens_prop | |||
) | [static] |
const real BECKE_THRESHOLD = 1e-14 [static] |
Initial value:
{ "Becke", becke_isgga, becke_read, NULL, becke_energy, becke_first, becke_second, becke_third, becke_fourth }