fun-slater.c File Reference

Implementation of Slater functional and its derivatives . More...

#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include "functionals.h"

Defines

#define _XOPEN_SOURCE   600
#define _XOPEN_SOURCE_EXTENDED   1
#define __CVERSION__

Functions

static int slater_isgga (void)
static int slater_read (const char *conf_line)
static real slater_energy (const FunDensProp *dp)
static void slater_first (FunFirstFuncDrv *ds, real fac, const FunDensProp *)
static void slater_second (FunSecondFuncDrv *ds, real fac, const FunDensProp *)
static void slater_third (FunThirdFuncDrv *ds, real fac, const FunDensProp *)
static void slater_fourth (FunFourthFuncDrv *ds, real fac, const FunDensProp *)

Variables

Functional SlaterFunctional
static const real SLATER_THRESHOLD = 1e-20


Detailed Description

Implementation of Slater functional and its derivatives .

(c), Pawel Salek, pawsa@theochem.kth.se, aug 2001 Z. Rinkevicius adapted for open shell systems: energy, first derivatives. NOTE: this file may seem unnecessarily complex but the structure really pays off when implementing multiple functionals depending on different parameters.


Define Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

#define _XOPEN_SOURCE_EXTENDED   1


Function Documentation

static real slater_energy ( const FunDensProp dp  )  [static]

static void slater_first ( FunFirstFuncDrv ds,
real  fac,
const FunDensProp  
) [static]

static void slater_fourth ( FunFourthFuncDrv ds,
real  fac,
const FunDensProp  
) [static]

static int slater_isgga ( void   )  [static]

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

static void slater_second ( FunSecondFuncDrv ds,
real  fac,
const FunDensProp  
) [static]

static void slater_third ( FunThirdFuncDrv ds,
real  fac,
const FunDensProp  
) [static]


Variable Documentation

const real SLATER_THRESHOLD = 1e-20 [static]

Functional SlaterFunctional

Initial value:


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