fun-vwn.c File Reference

implementation of VWN functional and its derivatives. More...

#include <math.h>
#include <stddef.h>
#include <stdlib.h>
#include "functionals.h"

Classes
struct	vwn_params
Defines
#define	_XOPEN_SOURCE   600
#define	_XOPEN_SOURCE_EXTENDED   1
#define	__CVERSION__
#define	VWN_ZERO   1e-35
Functions
static int	vwn_isgga (void)
static int	vwn_read (const char *conf_line)
static real	vwn3_energy (const FunDensProp *dp)
static void	vwn3_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwn3_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwn3_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
static real	vwn_energy (const FunDensProp *dp)
static void	vwn_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwn_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwn_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwn_fourth (FunFourthFuncDrv *ds, real factor, const FunDensProp *dp)
static real	vwni_energy (const FunDensProp *dp)
static void	vwni_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwni_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwni_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
static real	vwn3i_energy (const FunDensProp *dp)
static void	vwn3i_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwn3i_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwn3i_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
static void	vwn_en_pot (real *enpot, real rho, int order, const struct vwn_params *p)
static real	par_energy (const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro)
static void	par_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro)
static void	par_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro)
static void	par_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro)
static real	spni_energy (const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro)
static void	spni_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro)
static void	spni_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro)
Variables
Functional	VWN3Functional
Functional	VWN5Functional
Functional	VWNFunctional
Functional	VWNIFunctional
Functional	VWN3IFunctional
static struct vwn_params	vwn_paramagnetic
static struct vwn_params	vwn_ferromagnetic
static struct vwn_params	vwn_interp
static struct vwn_params	vwn3_paramagnetic
static struct vwn_params	vwn3_ferromagnetic
static const real	SPINPOLF = 1.92366105093154
static const real	THREEFTHRD2 = 0.584822305543806
static const real	FOURTHREE = 1.333333333333333

---

Detailed Description

implementation of VWN functional and its derivatives.

(c), Pawel Salek, pawsa@theochem.kth.se, sep 2001, nov 2002

---

Define Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

#define _XOPEN_SOURCE_EXTENDED   1

#define VWN_ZERO   1e-35

---

Function Documentation

static real par_energy	(	const FunDensProp *	dp,
		const struct vwn_params *	para,
		const struct vwn_params *	ferro
	)			[static]

static void par_first	(	FunFirstFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp,
		const struct vwn_params *	para,
		const struct vwn_params *	ferro
	)			[static]

static void par_second	(	FunSecondFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp,
		const struct vwn_params *	para,
		const struct vwn_params *	ferro
	)			[static]

static void par_third	(	FunThirdFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp,
		const struct vwn_params *	para,
		const struct vwn_params *	ferro
	)			[static]

static real spni_energy	(	const FunDensProp *	dp,
		const struct vwn_params *	para,
		const struct vwn_params *	ferro
	)			[static]

static void spni_first	(	FunFirstFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp,
		const struct vwn_params *	para,
		const struct vwn_params *	ferro
	)			[static]

static void spni_second	(	FunSecondFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp,
		const struct vwn_params *	para,
		const struct vwn_params *	ferro
	)			[static]

static real vwn3_energy

(

const FunDensProp *

dp

)

[static]

static void vwn3_first	(	FunFirstFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static void vwn3_second	(	FunSecondFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static void vwn3_third	(	FunThirdFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static real vwn3i_energy

(

const FunDensProp *

dp

)

[static]

static void vwn3i_first	(	FunFirstFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static void vwn3i_second	(	FunSecondFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static void vwn3i_third	(	FunThirdFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static void vwn_en_pot	(	real *	enpot,
		real	rho,
		int	order,
		const struct vwn_params *	p
	)			[static]

static real vwn_energy

(

const FunDensProp *

dp

)

[static]

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

static void vwn_fourth	(	FunFourthFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static int vwn_isgga

(

void

)

[static]

static int vwn_read

(

const char *

conf_line

)

[static]

static void vwn_second	(	FunSecondFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static void vwn_third	(	FunThirdFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static real vwni_energy

(

const FunDensProp *

dp

)

[static]

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

static void vwni_second	(	FunSecondFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

static void vwni_third	(	FunThirdFuncDrv *	ds,
		real	factor,
		const FunDensProp *	dp
	)			[static]

---

Variable Documentation

const real FOURTHREE = 1.333333333333333 [static]

const real SPINPOLF = 1.92366105093154 [static]

const real THREEFTHRD2 = 0.584822305543806 [static]

struct vwn_params vwn3_ferromagnetic [static]

struct vwn_params vwn3_paramagnetic [static]

Functional VWN3Functional

Initial value:

 {
    "VWN3",      
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwn3_energy, 
    vwn3_first,
    vwn3_second,
    vwn3_third
}

Functional VWN3IFunctional

Initial value:

 {
    "VWN3I",      
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwn3i_energy, 
    vwn3i_first,
    vwn3i_second,
    vwn3i_third
}

Functional VWN5Functional

Initial value:

 {
    "VWN5",     
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwn_energy, 
    vwn_first,
    vwn_second,
    vwn_third,
    vwn_fourth
}

struct vwn_params vwn_ferromagnetic [static]

struct vwn_params vwn_interp [static]

struct vwn_params vwn_paramagnetic [static]

Functional VWNFunctional

Initial value:

 {
    "VWN",     
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwn_energy, 
    vwn_first,
    vwn_second,
    vwn_third,
    vwn_fourth
}

Functional VWNIFunctional

Initial value:

 {
    "VWNI",      
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwni_energy, 
    vwni_first,
    vwni_second,
    vwni_third
}

---