ergo
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 __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

◆ __CVERSION__

#define __CVERSION__

Function Documentation

◆ slater_energy()

static real slater_energy ( const FunDensProp * dp)
static

◆ slater_first()

static void slater_first ( FunFirstFuncDrv * ds,
real fac,
const FunDensProp * dp )
static

◆ slater_fourth()

◆ slater_isgga()

static int slater_isgga ( void )
static

◆ slater_read()

static int slater_read ( const char * conf_line)
static

References fun_set_hf_weight.

◆ slater_second()

◆ slater_third()

Variable Documentation

◆ SLATER_THRESHOLD

const real SLATER_THRESHOLD = 1e-20
static

◆ SlaterFunctional

Functional SlaterFunctional
Initial value:
= {
"Slater",
NULL,
}
static real slater_energy(const FunDensProp *dp)
Definition fun-slater.c:81
static void slater_third(FunThirdFuncDrv *ds, real fac, const FunDensProp *)
Definition fun-slater.c:144
static void slater_second(FunSecondFuncDrv *ds, real fac, const FunDensProp *)
Definition fun-slater.c:127
static void slater_fourth(FunFourthFuncDrv *ds, real fac, const FunDensProp *)
Definition fun-slater.c:164
static void slater_first(FunFirstFuncDrv *ds, real fac, const FunDensProp *)
Definition fun-slater.c:119
static int slater_read(const char *conf_line)
Definition fun-slater.c:71
static int slater_isgga(void)
Definition fun-slater.c:49

Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), camb3lyp_read(), kt1_read(), kt2_read(), kt3_read(), lb94_energy(), lb94_first(), lb94_second(), lb94_third(), lda_energy(), lda_first(), lda_fourth(), lda_second(), lda_third(), ldagauss_read(), olyp_read(), and xalpha_read().