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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
static int pw86x_isgga ( void  )
static
static int pw86x_read ( const char *  conf_line)
static

References fun_set_hf_weight.


Variable Documentation

Functional PW86xFunctional
Initial value:
{
"PW86x",
NULL,
NULL,
NULL
}