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

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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)

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Define Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

#define _XOPEN_SOURCE_EXTENDED   1

---

Function Documentation

static real pw86x_energy

(

const FunDensProp *

dp

)

[static]

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

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

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

static int pw86x_isgga

(

void

)

[static]

static int pw86x_read

(

const char *

conf_line

)

[static]

References fun_set_hf_weight.

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Variable Documentation

Functional PW86xFunctional

Initial value:

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