source/dft/fun-optx.c File Reference

Implementation of OPTX exchange functional and its derivatives. More...

#include <math.h>
#include <stddef.h>
#include "functionals.h"

Defines
#define	__CVERSION__
Functions
static int	optx_isgga (void)
static int	optx_read (const char *conf_line)
static real	optx_energy (const FunDensProp *dens_prop)
static void	optx_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
static void	optx_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
static void	optx_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Variables
Functional	OPTXFunctional
static const real	OPTX_THRESHOLD = 1e-14
static const real	GAMMA = 0.006

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Detailed Description

Implementation of OPTX exchange functional and its derivatives.

#### this is just the gradient corrected term for KT3 functional#### Reference: N.C. Handy and A.J. Cohen, Mol. Phys., 99, 403 (2001). Keal, Tozer, in press (2004). implemented by Dave Wilson (davidwi@kjemi.uio.no) 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__

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Function Documentation

static real optx_energy

(

const FunDensProp *

dens_prop

)

[static]

References GAMMA, FunDensProp_::grada, FunDensProp_::gradb, OPTX_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

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

References FunFirstFuncDrv::df0001, FunFirstFuncDrv::df0010, FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, GAMMA, FunDensProp_::grada, FunDensProp_::gradb, OPTX_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

static int optx_isgga

(

void

)

[static]

static int optx_read

(

const char *

conf_line

)

[static]

References fun_set_hf_weight.

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

References FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df2000, GAMMA, FunDensProp_::grada, FunDensProp_::gradb, OPTX_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

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

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

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Variable Documentation

const real GAMMA = 0.006 [static]

Referenced by optx_energy(), optx_first(), optx_second(), and optx_third().

const real OPTX_THRESHOLD = 1e-14 [static]

Referenced by optx_energy(), optx_first(), optx_second(), and optx_third().

Functional OPTXFunctional

Initial value:

 {
    "OPTX",      
    optx_isgga,  
    optx_read,   
    NULL,         
    optx_energy, 
    optx_first,
    optx_second,
    optx_third

}

Referenced by kt3_read(), and olyp_read().