source/dft/fun-lb94.c File Reference

LB94 implementation. More...

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

Defines
#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)
static void	lb94_fourth (FourthFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Variables
Functional	LB94Functional
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__

---

Function Documentation

static real lb94_energy

(

const FunDensProp *

dens_prop

)

[static]

References Functional_::func, SlaterFunctional, and VWNFunctional.

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

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

static void lb94_fourth	(	FourthFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dens_prop
	)			[static]

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

Functional LB94Functional

Initial value:

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

                             ,lb94_fourth,

}