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fun-becke.c File Reference

implementation of Becke(88) functional and its derivatives. More...

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

Macros

#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

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.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..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.

Macro Definition Documentation

#define __CVERSION__
#define _XOPEN_SOURCE   600
#define _XOPEN_SOURCE_EXTENDED   1

Function Documentation

static real becke_energy ( const FunDensProp dens_prop)
static
static int becke_isgga ( void  )
static
static int becke_read ( const char *  conf_line)
static

References fun_set_hf_weight.

Variable Documentation

const real BECKE_THRESHOLD = 1e-14
static
const real BETA = 0.0042
static