fun-pw91x.c File Reference

PW91X implementation. More...

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

Macros
#define	__CVERSION__

Functions
static int	pw91x_isgga (void)
static int	pw91x_read (const char *conf_line)
static real	pw91x_energy (const FunDensProp *dp)
static void	pw91x_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
static void	pw91x_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
static void	pw91x_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
static void	pw91x_fourth (FunFourthFuncDrv *ds, real factor, const FunDensProp *dp)
static void	pw91x_first_helper (real rhoa, real grada, real *res)
static void	pw91x_second_helper (real rhoa, real grada, real *res)
static void	pw91x_third_helper (real rhoa, real grada, real *res)
static void	pw91x_fourth_helper (real rhoa, real grada, real *res)

Variables
Functional	Pw91xFunctional

Detailed Description

PW91X implementation.

Automatically generated code implementing PW91X functional and its derivatives. It is generated by func-codegen.pl being a part of a "Automatic code generation framework for analytical functional derivative evaluation", Pawel Salek, 2005

This functional is connected by making following changes:

1. add "extern Functional pw91xFunctional;" to 'functionals.h'
2. add "&pw91xFunctional," to 'functionals.c'
3. add "fun-pw91x.c" to 'Makefile.am', 'Makefile.in' or 'Makefile'.

This functional has been generated from following input: ---— cut here ----— This is exchange PW91x functional of

J.P. Perdew, in Proceedings of the 21st Annual International Symposium on the Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (akademie Verlag, Berlin 1991).

Cx: -3/4*(6/PI)^(1/3); alpha: -3/2*(3/(4*PI))^(1/3); b: 0.0042; c: 1.6455; d: 4; bet: 5*((36*PI)^(-5/3));

x(r,g) := g*r^(-4/3); F0(x):=b*x^2-(b-bet)*x^2*exp(-c*x^2)-10^(-6)*x^d; F1(x):=1+6*b*x*asinh(x)-(10^(-6)*x^d)/(alpha);

F91(x) := alpha - F0(x)/F1(x);

Fb88(x) := alpha - b*x^2/(1 + 6*b*x*asinh(x));

Fd(x) := alpha;

Ex(r,g) := r^(4/3)*F91( x(r,g) );

K(rhoa,grada,rhob,gradb,gradab):= Ex(rhoa,grada) +Ex(rhob,gradb);

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

Macro Definition Documentation

__CVERSION__

#define __CVERSION__

Function Documentation

pw91x_energy()

real pw91x_energy ( const FunDensProp * dp )

static

References ASINH, FunDensProp_::grada, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

pw91x_first()

void pw91x_first ( FunFirstFuncDrv * ds, real factor, const FunDensProp * dp )

static

References FunFirstFuncDrv::df0001, FunFirstFuncDrv::df0010, FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, FABS, FunDensProp_::grada, FunDensProp_::gradb, pw91x_first_helper(), FunDensProp_::rhoa, and FunDensProp_::rhob.

pw91x_first_helper()

void pw91x_first_helper ( real rhoa, real grada, real * res )

static

References ASINH, POW, and SQRT.

Referenced by pw91x_first().

pw91x_fourth()

void pw91x_fourth ( FunFourthFuncDrv * ds, real factor, const FunDensProp * dp )

static

References FunFourthFuncDrv::df0001, FunFourthFuncDrv::df0002, FunFourthFuncDrv::df0003, FunFourthFuncDrv::df0004, FunFourthFuncDrv::df0010, FunFourthFuncDrv::df0020, FunFourthFuncDrv::df0030, FunFourthFuncDrv::df0040, FunFourthFuncDrv::df0100, FunFourthFuncDrv::df0101, FunFourthFuncDrv::df0102, FunFourthFuncDrv::df0103, FunFourthFuncDrv::df0200, FunFourthFuncDrv::df0201, FunFourthFuncDrv::df0202, FunFourthFuncDrv::df0300, FunFourthFuncDrv::df0301, FunFourthFuncDrv::df0400, FunFourthFuncDrv::df1000, FunFourthFuncDrv::df1010, FunFourthFuncDrv::df1020, FunFourthFuncDrv::df1030, FunFourthFuncDrv::df2000, FunFourthFuncDrv::df2010, FunFourthFuncDrv::df2020, FunFourthFuncDrv::df3000, FunFourthFuncDrv::df3010, FunFourthFuncDrv::df4000, FABS, FunDensProp_::grada, FunDensProp_::gradb, pw91x_fourth_helper(), FunDensProp_::rhoa, and FunDensProp_::rhob.

pw91x_fourth_helper()

void pw91x_fourth_helper ( real rhoa, real grada, real * res )

static

References ASINH, POW, and SQRT.

Referenced by pw91x_fourth().

pw91x_isgga()

int pw91x_isgga ( void )

static

pw91x_read()

int pw91x_read ( const char * conf_line )

static

References fun_set_hf_weight.

pw91x_second()

void pw91x_second ( FunSecondFuncDrv * ds, real factor, const FunDensProp * dp )

static

References FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df2000, FABS, FunDensProp_::grada, FunDensProp_::gradb, pw91x_second_helper(), FunDensProp_::rhoa, and FunDensProp_::rhob.

pw91x_second_helper()

void pw91x_second_helper ( real rhoa, real grada, real * res )

static

References ASINH, POW, and SQRT.

Referenced by pw91x_second().

pw91x_third()

void pw91x_third ( FunThirdFuncDrv * ds, real factor, const FunDensProp * dp )

static

References FunThirdFuncDrv::df0001, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df0003, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df0030, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df3000, FABS, FunDensProp_::grada, FunDensProp_::gradb, pw91x_third_helper(), FunDensProp_::rhoa, and FunDensProp_::rhob.

pw91x_third_helper()

void pw91x_third_helper ( real rhoa, real grada, real * res )

static

References ASINH, POW, and SQRT.

Referenced by pw91x_third().

Variable Documentation

Pw91xFunctional

Functional Pw91xFunctional

Initial value:

= {
  "PW91X",       
  pw91x_isgga,   
  pw91x_read,
  NULL,
  pw91x_energy,
  pw91x_first,
  pw91x_second,
  pw91x_third,
  pw91x_fourth
}