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

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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.

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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]

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Variable Documentation

const real SLATER_THRESHOLD = 1e-20 [static]

Functional SlaterFunctional

Initial value:

 {
  "Slater",       
  slater_isgga,   
  slater_read, 
  NULL,
  slater_energy, 
  slater_first,
  slater_second,
  slater_third,
  slater_fourth
}

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