source/dft/fun-pw91x.c File Reference

PW91X implementation. More...

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

Defines

#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 -------


Define Documentation

#define __CVERSION__

Function Documentation

static real pw91x_energy ( const FunDensProp dp  )  [static]
static void pw91x_first ( FunFirstFuncDrv ds,
real  factor,
const FunDensProp dp 
) [static]
static void pw91x_first_helper ( real  rhoa,
real  grada,
real res 
) [static]

References ASINH, POW, and SQRT.

Referenced by pw91x_first().

static void pw91x_fourth ( FunFourthFuncDrv ds,
real  factor,
const FunDensProp dp 
) [static]
static void pw91x_fourth_helper ( real  rhoa,
real  grada,
real res 
) [static]

References ASINH, POW, and SQRT.

Referenced by pw91x_fourth().

static int pw91x_isgga ( void   )  [static]
static int pw91x_read ( const char *  conf_line  )  [static]

References fun_set_hf_weight.

static void pw91x_second ( FunSecondFuncDrv ds,
real  factor,
const FunDensProp dp 
) [static]
static void pw91x_second_helper ( real  rhoa,
real  grada,
real res 
) [static]

References ASINH, POW, and SQRT.

Referenced by pw91x_second().

static void pw91x_third ( FunThirdFuncDrv ds,
real  factor,
const FunDensProp dp 
) [static]
static void pw91x_third_helper ( real  rhoa,
real  grada,
real res 
) [static]

References ASINH, POW, and SQRT.

Referenced by pw91x_third().


Variable Documentation


Generated on 10 Jul 2018 for ergo by  doxygen 1.6.1