fun-lb94.c File Reference

LB94 implementation. More...

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

Defines
#define	_XOPEN_SOURCE   600
#define	__CVERSION__
Functions
static int	lb94_isgga (void)
static int	lb94_read (const char *conf_line)
static real	lb94_energy (const FunDensProp *dens_prop)
static void	lb94_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
static void	lb94_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
static void	lb94_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Variables
Functional	LB94Functional
static const real	LB94_THRESHOLD = 1e-14
static const real	BETA = 0.05

---

Detailed Description

LB94 implementation.

Implementation of Exchange-correlation potential with correct asymptotic behavior by R. van Leeuwen and E. J. Baerends:

[ van Leeuwen and EJ Baerends, Phys Rev A 49, 2421 (1994)] See also comments in Gisbergen et al, JCP 105(8) 3142.

(c) P. Salek, oct 2003 - the working implementation.

---

Define Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

---

Function Documentation

static real lb94_energy

(

const FunDensProp *

dens_prop

)

[static]

References SlaterFunctional, Functional_::func, and VWNFunctional.

static void lb94_first	(	FunFirstFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dens_prop
	)		[static]

References FunDensProp_::rhoa, FunDensProp_::rhob, POW, FunDensProp_::grada, FunDensProp_::gradb, BETA, ASINH, FunFirstFuncDrv::df1000, FunFirstFuncDrv::df0100, SlaterFunctional, Functional_::first, and VWNFunctional.

static int lb94_isgga

(

void

)

[static]

static int lb94_read

(

const char *

conf_line

)

[static]

References fun_set_hf_weight.

static void lb94_second	(	FunSecondFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dens_prop
	)		[static]

References POW, FunDensProp_::gradb, FunDensProp_::gradab, FunDensProp_::grada, FunDensProp_::rhob, FunDensProp_::rhoa, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df2000, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df10001, FunSecondFuncDrv::df0110, FunSecondFuncDrv::df0101, SlaterFunctional, Functional_::second, and VWNFunctional.

static void lb94_third	(	FunThirdFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dens_prop
	)		[static]

References SlaterFunctional, Functional_::third, and VWNFunctional.

---

Variable Documentation

const real BETA = 0.05 [static]

Referenced by lb94_first().

const real LB94_THRESHOLD = 1e-14 [static]

Functional LB94Functional

Initial value:

 {"LB94",      
                             lb94_isgga,  
                             lb94_read,   
                             NULL,         
                             lb94_energy, 
                             lb94_first,
                             lb94_second,
                             lb94_third



}