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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

Referenced by par_energy(), par_first(), par_third(), spni_energy(), and spni_first().

Function Documentation

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

References FunDensProp_::rhoa, FunDensProp_::rhob, VWN_ZERO, vwn_en_pot(), FABS, vwn_interp, POW, SPINPOLF, FOURTHREE, and THREEFTHRD2.

Referenced by vwn3_energy(), and vwn_energy().

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

References FunDensProp_::rhoa, FunDensProp_::rhob, VWN_ZERO, vwn_en_pot(), FunFirstFuncDrv::df1000, FunFirstFuncDrv::df0100, FABS, POW, SPINPOLF, FOURTHREE, vwn_interp, and THREEFTHRD2.

Referenced by vwn3_first(), and vwn_first().

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

References FunDensProp_::rhoa, FunDensProp_::rhob, vwn_en_pot(), FunSecondFuncDrv::df1000, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df2000, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1100, SPINPOLF, POW, FOURTHREE, vwn_interp, and THREEFTHRD2.

Referenced by vwn3_second(), and vwn_second().

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

References FunDensProp_::rhoa, FunDensProp_::rhob, VWN_ZERO, vwn_en_pot(), FunThirdFuncDrv::df1000, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df3000, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df1200, FunThirdFuncDrv::df0300, SPINPOLF, POW, FOURTHREE, vwn_interp, and THREEFTHRD2.

Referenced by vwn3_third(), and vwn_third().

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

References FunDensProp_::rhoa, FunDensProp_::rhob, VWN_ZERO, vwn_en_pot(), FABS, vwn_interp, SPINPOLF, POW, and FOURTHREE.

Referenced by vwni_energy(), and vwn3i_energy().

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

References FunDensProp_::rhoa, FunDensProp_::rhob, VWN_ZERO, vwn_en_pot(), FunFirstFuncDrv::df1000, FunFirstFuncDrv::df0100, SPINPOLF, POW, and FOURTHREE.

Referenced by vwni_first(), and vwn3i_first().

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

References FunDensProp_::rhoa, FunDensProp_::rhob, vwn_en_pot(), FunSecondFuncDrv::df1000, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df2000, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df0200, SPINPOLF, POW, and FOURTHREE.

Referenced by vwni_second(), and vwn3i_second().

static real vwn3_energy ( const FunDensProp *  dp) [static]

References par_energy(), vwn3_paramagnetic, and vwn3_ferromagnetic.

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

References par_first(), vwn3_paramagnetic, and vwn3_ferromagnetic.

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

References par_second(), vwn3_paramagnetic, and vwn3_ferromagnetic.

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

References par_third(), vwn3_paramagnetic, and vwn3_ferromagnetic.

static real vwn3i_energy ( const FunDensProp *  dp) [static]

References spni_energy(), vwn3_paramagnetic, and vwn3_ferromagnetic.

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

References spni_first(), vwn3_paramagnetic, and vwn3_ferromagnetic.

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

References spni_second(), vwn3_paramagnetic, and vwn3_ferromagnetic.

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

References fun_printf.

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

References vwn_params::A, vwn_params::B, vwn_params::C, vwn_params::X0, SQRT, POW, B, LOG, and ATAN.

Referenced by par_energy(), par_first(), par_second(), par_third(), vwn_fourth(), spni_energy(), spni_first(), and spni_second().

static real vwn_energy ( const FunDensProp *  dp) [static]

References par_energy(), vwn_paramagnetic, and vwn_ferromagnetic.

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

References par_first(), vwn_paramagnetic, and vwn_ferromagnetic.

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

References FunDensProp_::rhoa, FunDensProp_::rhob, vwn_en_pot(), vwn_paramagnetic, FunFourthFuncDrv::df1000, FunFourthFuncDrv::df0100, FunFourthFuncDrv::df2000, FunFourthFuncDrv::df0200, FunFourthFuncDrv::df1100, FunFourthFuncDrv::df3000, FunFourthFuncDrv::df2100, FunFourthFuncDrv::df1200, FunFourthFuncDrv::df0300, FunFourthFuncDrv::df4000, FunFourthFuncDrv::df3100, FunFourthFuncDrv::df2200, FunFourthFuncDrv::df1300, FunFourthFuncDrv::df0400, SPINPOLF, POW, FOURTHREE, vwn_ferromagnetic, vwn_interp, and THREEFTHRD2.

static int vwn_isgga ( void  ) [static]
static int vwn_read ( const char *  conf_line) [static]

References fun_set_hf_weight.

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

References par_second(), vwn_paramagnetic, and vwn_ferromagnetic.

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

References par_third(), vwn_paramagnetic, and vwn_ferromagnetic.

static real vwni_energy ( const FunDensProp *  dp) [static]

References spni_energy(), vwn_paramagnetic, and vwn_ferromagnetic.

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

References spni_first(), vwn_paramagnetic, and vwn_ferromagnetic.

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

References spni_second(), vwn_paramagnetic, and vwn_ferromagnetic.

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

References fun_printf.

Variable Documentation

const real FOURTHREE = 1.333333333333333 [static]

Referenced by par_energy(), par_first(), par_second(), par_third(), vwn_fourth(), spni_energy(), spni_first(), and spni_second().

const real SPINPOLF = 1.92366105093154 [static]

Referenced by par_energy(), par_first(), par_second(), par_third(), vwn_fourth(), spni_energy(), spni_first(), and spni_second().

const real THREEFTHRD2 = 0.584822305543806 [static]

Referenced by par_energy(), par_first(), par_second(), par_third(), and vwn_fourth().

struct vwn_params vwn3_ferromagnetic [static]

Referenced by vwn3_energy(), vwn3_first(), vwn3_second(), vwn3_third(), vwn3i_energy(), vwn3i_first(), and vwn3i_second().

struct vwn_params vwn3_paramagnetic [static]

Referenced by vwn3_energy(), vwn3_first(), vwn3_second(), vwn3_third(), vwn3i_energy(), vwn3i_first(), and vwn3i_second().

Functional VWN3Functional
Initial value:
 {
    "VWN3",      
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwn3_energy, 
    vwn3_first,
    vwn3_second,
    vwn3_third
}

Referenced by ldagauss_read(), and b3p86g_read().

Functional VWN3IFunctional
Initial value:
 {
    "VWN3I",      
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwn3i_energy, 
    vwn3i_first,
    vwn3i_second,
    vwn3i_third
}

Referenced by b3lypgauss_read().

Functional VWN5Functional
Initial value:
 {
    "VWN5",     
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwn_energy, 
    vwn_first,
    vwn_second,
    vwn_third,
    vwn_fourth
}

Referenced by lda_second(), lda_third(), and lda_fourth().

struct vwn_params vwn_ferromagnetic [static]

Referenced by vwn_energy(), vwn_first(), vwn_second(), vwn_third(), vwn_fourth(), vwni_energy(), vwni_first(), and vwni_second().

struct vwn_params vwn_interp [static]

Referenced by par_energy(), par_first(), par_second(), par_third(), vwn_fourth(), and spni_energy().

struct vwn_params vwn_paramagnetic [static]

Referenced by vwn_energy(), vwn_first(), vwn_second(), vwn_third(), vwn_fourth(), vwni_energy(), vwni_first(), and vwni_second().

Functional VWNFunctional
Initial value:
 {
    "VWN",     
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwn_energy, 
    vwn_first,
    vwn_second,
    vwn_third,
    vwn_fourth
}

Referenced by camb3lyp_read(), lda_energy(), lda_first(), b3lyp_read(), b3pw91_read(), b3p86_read(), kt1_read(), kt2_read(), lb94_energy(), lb94_first(), lb94_second(), and lb94_third().

Functional VWNIFunctional
Initial value:
 {
    "VWNI",      
    vwn_isgga,  
    vwn_read,   
    NULL,
    vwni_energy, 
    vwni_first,
    vwni_second,
    vwni_third
}