fun-becke.c File Reference

implementation of Becke(88) functional and its derivatives. More...

#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


Detailed Description

implementation of Becke(88) functional and its derivatives.

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 Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

#define _XOPEN_SOURCE_EXTENDED   1


Function Documentation

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]


Variable Documentation

const real BECKE_THRESHOLD = 1e-14 [static]

Functional BeckeFunctional

Initial value:

const real BETA = 0.0042 [static]


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