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fun-pbex.c File Reference

PBEx implementation. More...

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

Macros

#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 -------

Macro Definition 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_helper ( real  rhoa,
real  grada,
real res 
)
static

References POW.

Referenced by pbex_first().

static int pbex_isgga ( void  )
static
static int pbex_read ( const char *  conf_line)
static

References fun_set_hf_weight.

Referenced by pbex_isgga().

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

References POW.

Referenced by pbex_second().

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

References POW.

Referenced by pbex_third().

Variable Documentation

Functional PbexFunctional
Initial value:
= {
"Pbex",
NULL,
}
static real pbex_energy(const FunDensProp *dp)
Definition: fun-pbex.c:107
static void pbex_first(FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
Definition: fun-pbex.c:147
static void pbex_third(FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
Definition: fun-pbex.c:265
static void pbex_second(FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
Definition: fun-pbex.c:193
static int pbex_isgga(void)
Definition: fun-pbex.c:77
static int pbex_read(const char *conf_line)
Definition: fun-pbex.c:100

Referenced by pbe0_read(), and pbe_read().