#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 |
(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 __CVERSION__ |
#define _XOPEN_SOURCE 600 |
#define _XOPEN_SOURCE_EXTENDED 1 |
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] |
const real SLATER_THRESHOLD = 1e-20 [static] |
Initial value:
{ "Slater", slater_isgga, slater_read, NULL, slater_energy, slater_first, slater_second, slater_third, slater_fourth }