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:

Functional VWN3IFunctional

Initial value:

Functional VWN5Functional

Initial value:

struct vwn_params vwn_ferromagnetic [static]

struct vwn_params vwn_interp [static]

struct vwn_params vwn_paramagnetic [static]

Functional VWNFunctional

Initial value:

Functional VWNIFunctional

Initial value:


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