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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"

Macros

#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.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..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.


Macro Definition 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 dp 
)
static
static int slater_isgga ( void  )
static
static int slater_read ( const char *  conf_line)
static

References fun_set_hf_weight.


Variable Documentation

const real SLATER_THRESHOLD = 1e-20
static