fun-pw86x.c File Reference

The PW86 exchange functional and its derivative. More...

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

Macros
#define	_XOPEN_SOURCE   600
#define	_XOPEN_SOURCE_EXTENDED   1
#define	__CVERSION__

Functions
static int	pw86x_isgga (void)
static int	pw86x_read (const char *conf_line)
static real	pw86x_energy (const FunDensProp *dp)
static void	pw86x_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)

Variables
Functional	PW86xFunctional

Detailed Description

The PW86 exchange functional and its derivative.

Contributed by Olav Fossgaard, olav@.nosp@m.chem.nosp@m..uit..nosp@m.no, May 2002

Reference: Phys. Rev. B 33. 8800 (1986)

Macro Definition Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

#define _XOPEN_SOURCE_EXTENDED   1

Function Documentation

static real pw86x_energy ( const FunDensProp *  dp )

static

References FunDensProp_::grada, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

Referenced by pw86x_isgga().

static void pw86x_first ( FunFirstFuncDrv *  ds, real  factor, const FunDensProp *  dp  )

static

References FunFirstFuncDrv::df0010, FunFirstFuncDrv::df1000, FunDensProp_::grada, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

Referenced by pw86x_isgga().

static int pw86x_isgga ( void  )

static

References pw86x_energy(), pw86x_first(), and pw86x_read().

static int pw86x_read ( const char *  conf_line )

static

References fun_set_hf_weight.

Referenced by pw86x_isgga().

Variable Documentation

Functional PW86xFunctional

Initial value:

= {
  "PW86x",       
  pw86x_isgga,   
  pw86x_read, 
  NULL,
  pw86x_energy, 
  pw86x_first,
  NULL,
  NULL
}