fun-pw86x.c File Reference

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

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

Defines

#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@chem.uit.no, May 2002

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


Define Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

#define _XOPEN_SOURCE_EXTENDED   1


Function Documentation

static real pw86x_energy ( const FunDensProp dp  )  [static]

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

static int pw86x_isgga ( void   )  [static]

static int pw86x_read ( const char *  conf_line  )  [static]


Variable Documentation

Functional PW86xFunctional

Initial value:

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


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