ergo
fun-pz81.c File Reference

Partially automatically generated PZ81 functional. 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 pz81_read (const char *conf_line)
static real pz81_energy (const FunDensProp *dp)
static void pz81_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
static void pz81_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
static void pz81_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
static real pz81a_energy (const FunDensProp *dp)
static void pz81a_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
static void pz81a_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
static void pz81a_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
static real pz81b_energy (const FunDensProp *dp)
static void pz81b_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
static void pz81b_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
static void pz81b_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)

Variables

Functional PZ81Functional
static const real Au = 0.0311
static const real Bu = -0.048
static const real Ap = 0.01555
static const real Bp = -0.0269
static const real gu = -0.1423
static const real b1u = 1.0529
static const real b2u = 0.3334
static const real Cu = 0.0020
static const real Du = -0.0116
static const real gp = -0.0843
static const real b1p = 1.3981
static const real b2p = 0.2611
static const real Cp = 0.0007
static const real Dp = -0.0048

Detailed Description

Partially automatically generated PZ81 functional.

Reference: J.P. Perdew and A. Zunger, Phys. Rev. B, 23, 5048 (1981). Implemented and tested by: Pawel Salek.


Define Documentation

#define __CVERSION__
#define _XOPEN_SOURCE   600
#define _XOPEN_SOURCE_EXTENDED   1

Function Documentation

static real pz81_energy ( const FunDensProp dp) [static]
static void pz81_first ( FunFirstFuncDrv ds,
real  factor,
const FunDensProp dp 
) [static]
static int pz81_read ( const char *  conf_line) [static]

References fun_set_hf_weight.

static void pz81_second ( FunSecondFuncDrv ds,
real  factor,
const FunDensProp dp 
) [static]
static void pz81_third ( FunThirdFuncDrv ds,
real  factor,
const FunDensProp dp 
) [static]
static real pz81a_energy ( const FunDensProp dp) [static]

References FunDensProp_::rhoa, FunDensProp_::rhob, POW, b1u, b2u, gp, b1p, b2p, and gu.

Referenced by pz81_energy().

static void pz81a_first ( FunFirstFuncDrv ds,
real  factor,
const FunDensProp dp 
) [static]
static real pz81b_energy ( const FunDensProp dp) [static]

References FunDensProp_::rhoa, FunDensProp_::rhob, POW, LOG, Bu, Bp, Au, Ap, Cu, Cp, Du, and Dp.

Referenced by pz81_energy().

static void pz81b_first ( FunFirstFuncDrv ds,
real  factor,
const FunDensProp dp 
) [static]

Variable Documentation

const real Ap = 0.01555 [static]
const real Au = 0.0311 [static]
const real b1p = 1.3981
const real b1u = 1.0529
const real b2p = 0.2611
const real b2u = 0.3334
const real Bp = -0.0269
const real Bu = -0.048
const real Cp = 0.0007
const real Cu = 0.0020
const real Dp = -0.0048
const real Du = -0.0116
const real gp = -0.0843 [static]