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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.

Referenced by becke_isgga().

Variable Documentation

const real BECKE_THRESHOLD = 1e-14
static
Functional BeckeFunctional
Initial value:
= {
"Becke",
NULL,
}
static int becke_read(const char *conf_line)
Definition: fun-becke.c:82
static real becke_energy(const FunDensProp *dens_prop)
Definition: fun-becke.c:99
static void becke_second(FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-becke.c:166
static void becke_fourth(FunFourthFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-becke.c:436
static void becke_third(FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-becke.c:278
static void becke_first(FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-becke.c:124
static int becke_isgga(void)
Definition: fun-becke.c:55

Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), and camb3lyp_read().

const real BETA = 0.0042
static