fun-pbex.c File Reference

PBEx implementation. More...

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

Defines

#define _XOPEN_SOURCE   600
#define _XOPEN_SOURCE_EXTENDED   1
#define __CVERSION__

Functions

static int pbex_isgga (void)
static int pbex_read (const char *conf_line)
static real pbex_energy (const FunDensProp *dp)
static void pbex_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
static void pbex_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
static void pbex_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
static void pbex_first_helper (real rhoa, real grada, real *res)
static void pbex_second_helper (real rhoa, real grada, real *res)
static void pbex_third_helper (real rhoa, real grada, real *res)

Variables

Functional PbexFunctional


Detailed Description

PBEx implementation.

Automatically generated code implementing pbex functional and its derivatives. Generated by func-codegen.pl being a part of a "Automatic code generation framework for analytical functional derivative evaluation", Pawel Salek, 2004

This functional has been generated from following input: ------ cut here ------- pi:3.14159265358979312;

xa:sqrt(grada*grada)/rhoa^(4/3); xb:sqrt(gradb*gradb)/rhob^(4/3);

parameters for pbex R:0.804; d:0.066725; mu:d*pi^2/3; Sa:xa/(2*(6*pi^2)^(1/3)); Sb:xb/(2*(6*pi^2)^(1/3));

functions for pbex F(S):=1+R-R/(1+mu*S^2/R); Ea(n):=-3/(4*pi)*(3*pi^2)^(1/3)*n^(4/3)*F(Sa); Eb(n):=-3/(4*pi)*(3*pi^2)^(1/3)*n^(4/3)*F(Sb);

kernel K(rhoa,grada,rhob,gradb,gradab):=0.5*(Ea(2*rhoa)+Eb(2*rhob));

------ cut here -------


Define Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

#define _XOPEN_SOURCE_EXTENDED   1


Function Documentation

static real pbex_energy ( const FunDensProp dp  )  [static]

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

static void pbex_first_helper ( real  rhoa,
real  grada,
real res 
) [static]

static int pbex_isgga ( void   )  [static]

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

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

static void pbex_second_helper ( real  rhoa,
real  grada,
real res 
) [static]

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

static void pbex_third_helper ( real  rhoa,
real  grada,
real res 
) [static]


Variable Documentation

Functional PbexFunctional

Initial value:


Generated on Wed Nov 21 09:32:12 2012 for ergo by  doxygen 1.4.7