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fun-lb94.c File Reference

LB94 implementation. More...

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

Macros

#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.

Macro Definition Documentation

#define __CVERSION__
#define _XOPEN_SOURCE   600

Function Documentation

static real lb94_energy ( const FunDensProp dens_prop)
static
static int lb94_isgga ( void  )
static
static int lb94_read ( const char *  conf_line)
static

References fun_set_hf_weight.

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

Variable Documentation

const real BETA = 0.05
static

Referenced by lb94_first().

const real LB94_THRESHOLD = 1e-14
static
Functional LB94Functional
Initial value: