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]

References FunDensProp_::rhob, BECKE_THRESHOLD, FunDensProp_::gradb, POW, BETA, ASINH, FunDensProp_::rhoa, and FunDensProp_::grada.

static void becke_first	(	FunFirstFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dens_prop
	)		[static]

References FunDensProp_::rhoa, BECKE_THRESHOLD, FunDensProp_::grada, POW, ASINH, SQRT, BETA, FunFirstFuncDrv::df1000, FunFirstFuncDrv::df0010, FunDensProp_::rhob, FunDensProp_::gradb, FunFirstFuncDrv::df0100, and FunFirstFuncDrv::df0001.

static void becke_fourth	(	FunFourthFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dens_prop
	)		[static]

References B, drv3_clear(), Functional_::third, FunFourthFuncDrv::df1000, FunThirdFuncDrv::df1000, FunFourthFuncDrv::df0010, FunThirdFuncDrv::df0010, FunFourthFuncDrv::df2000, FunThirdFuncDrv::df2000, FunFourthFuncDrv::df0020, FunThirdFuncDrv::df0020, FunFourthFuncDrv::df2010, FunThirdFuncDrv::df2010, FunFourthFuncDrv::df1020, FunThirdFuncDrv::df1020, FunFourthFuncDrv::df3000, FunThirdFuncDrv::df3000, FunFourthFuncDrv::df0030, FunThirdFuncDrv::df0030, FunFourthFuncDrv::df0100, FunThirdFuncDrv::df0100, FunFourthFuncDrv::df0001, FunThirdFuncDrv::df0001, FunFourthFuncDrv::df0200, FunThirdFuncDrv::df0200, FunFourthFuncDrv::df0002, FunThirdFuncDrv::df0002, FunFourthFuncDrv::df0201, FunThirdFuncDrv::df0201, FunFourthFuncDrv::df0102, FunThirdFuncDrv::df0102, FunFourthFuncDrv::df0300, FunThirdFuncDrv::df0300, FunFourthFuncDrv::df0003, FunThirdFuncDrv::df0003, FunFourthFuncDrv::df1010, FunThirdFuncDrv::df1010, FunFourthFuncDrv::df0101, FunThirdFuncDrv::df0101, BETA, FunDensProp_::rhoa, BECKE_THRESHOLD, FunDensProp_::grada, POW, SQRT, ASINH, FunFourthFuncDrv::df4000, FunFourthFuncDrv::df3010, FunFourthFuncDrv::df2020, FunFourthFuncDrv::df1030, FunFourthFuncDrv::df0040, FunDensProp_::rhob, FunDensProp_::gradb, FunFourthFuncDrv::df0400, FunFourthFuncDrv::df0301, FunFourthFuncDrv::df0202, FunFourthFuncDrv::df0103, and FunFourthFuncDrv::df0004.

static int becke_isgga

(

void

)

[static]

static int becke_read

(

const char *

conf_line

)

[static]

References fun_set_hf_weight.

static void becke_second	(	FunSecondFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dens_prop
	)		[static]

References BETA, FunDensProp_::rhoa, BECKE_THRESHOLD, FunDensProp_::grada, POW, ASINH, SQRT, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df2000, FunSecondFuncDrv::df0020, FunDensProp_::rhob, FunDensProp_::gradb, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0200, and FunSecondFuncDrv::df0002.

static void becke_third	(	FunThirdFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dens_prop
	)		[static]

References BETA, FunDensProp_::rhoa, BECKE_THRESHOLD, FunDensProp_::grada, POW, ASINH, SQRT, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df3000, FunThirdFuncDrv::df0030, FunDensProp_::rhob, FunDensProp_::gradb, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0001, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0300, and FunThirdFuncDrv::df0003.

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Variable Documentation

const real BECKE_THRESHOLD = 1e-14 [static]

Referenced by becke_energy(), becke_first(), becke_second(), becke_third(), and becke_fourth().

Functional BeckeFunctional

Initial value:

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

Referenced by camb3lyp_read(), blyp_read(), b3lyp_read(), b3lypgauss_read(), b3pw91_read(), bhandhlyp_read(), bp86_read(), b3p86_read(), b3p86g_read(), and bpw91_read().

const real BETA = 0.0042 [static]

Referenced by becke_energy(), becke_first(), becke_second(), becke_third(), becke_fourth(), and benchmark_mm().