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

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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.

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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]

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Variable Documentation

const real BECKE_THRESHOLD = 1e-14 [static]

Functional BeckeFunctional

Initial value:

 {
    "Becke",      
    becke_isgga,  
    becke_read,   
    NULL,         
    becke_energy, 
    becke_first,
    becke_second,
    becke_third,
    becke_fourth
}

const real BETA = 0.0042 [static]

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