fun-gga.c File Reference

Implementation of a functional being a linear combination of other functionals. More...

#include <ctype.h>
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include "functionals.h"

Classes
struct	FuncList_
Defines
#define	_XOPEN_SOURCE   500
#define	_XOPEN_SOURCE_EXTENDED   1
#define	_BSD_SOURCE   1
#define	__CVERSION__
#define	LDA_FUNCTIONAL(name, read)
#define	GGA_FUNCTIONAL(name, read)
Typedefs
typedef FuncList_	FuncList
Functions
static int	lda_read (const char *conf_line)
static real	lda_energy (const FunDensProp *dp)
static void	lda_first (FunFirstFuncDrv *ds, real fac, const FunDensProp *dp)
static void	lda_second (FunSecondFuncDrv *ds, real fac, const FunDensProp *dp)
static void	lda_third (FunThirdFuncDrv *ds, real fac, const FunDensProp *dp)
static void	lda_fourth (FunFourthFuncDrv *ds, real fac, const FunDensProp *dp)
static int	ldagauss_read (const char *conf_line)
static int	blyp_read (const char *conf_line)
static int	b3lyp_read (const char *conf_line)
static int	b3lypgauss_read (const char *conf_line)
static int	b3pw91_read (const char *conf_line)
static int	bhandh_read (const char *conf_line)
static int	bhandhlyp_read (const char *conf_line)
static int	bp86_read (const char *conf_line)
static int	bpw91_read (const char *conf_line)
static int	b3p86_read (const char *conf_line)
static int	b3p86g_read (const char *conf_line)
static int	kt1_read (const char *conf_line)
static int	kt2_read (const char *conf_line)
static int	kt3_read (const char *conf_line)
static int	olyp_read (const char *conf_line)
static int	pbe_read (const char *conf_line)
static int	pbe0_read (const char *conf_line)
static int	gga_isgga (void)
static int	xalpha_read (const char *conf_line)
static int	combine_read (const char *conf_line)
static void	gga_report (void)
static real	gga_energy (const FunDensProp *dp)
static void	gga_first (FunFirstFuncDrv *ds, real fac, const FunDensProp *dp)
static void	gga_second (FunSecondFuncDrv *ds, real fac, const FunDensProp *dp)
static void	gga_third (FunThirdFuncDrv *ds, real fac, const FunDensProp *dp)
static void	gga_fourth (FunFourthFuncDrv *ds, real fac, const FunDensProp *dp)
static FuncList *	add_functional (FuncList *lst, Functional *f, float weight)
static void	free_functionals (FuncList **lst)
Variables
Functional	XAlphaFunctional = GGA_FUNCTIONAL("XAlpha", xalpha_read)
Functional	LDAFunctional = LDA_FUNCTIONAL("LDA", lda_read)
Functional	SVWN5Functional = LDA_FUNCTIONAL("SVWN5", lda_read)
Functional	SVWN3Functional = GGA_FUNCTIONAL("SVWN3", ldagauss_read)
Functional	B3LYPFunctional = GGA_FUNCTIONAL("B3LYP", b3lyp_read)
Functional	B3LYPGaussFunctional = GGA_FUNCTIONAL("B3LYP-G", b3lypgauss_read)
Functional	B3P86Functional = GGA_FUNCTIONAL("B3P86", b3p86_read)
Functional	B3P86GFunctional = GGA_FUNCTIONAL("B3P86-G", b3p86g_read)
Functional	B3PW91Functional = GGA_FUNCTIONAL("B3PW91", b3pw91_read)
Functional	BHandHFunctional = GGA_FUNCTIONAL("BHandH", bhandh_read)
Functional	BHandHLYPFunctional = GGA_FUNCTIONAL("BHandHLYP", bhandhlyp_read)
Functional	BLYPFunctional = GGA_FUNCTIONAL("BLYP", blyp_read)
Functional	BP86Functional = GGA_FUNCTIONAL("BP86", bp86_read)
Functional	BPW91Functional = GGA_FUNCTIONAL("BPW91", bpw91_read)
Functional	CombineFunctional = GGA_FUNCTIONAL("Combine", combine_read)
Functional	GGAKeyFunctional = GGA_FUNCTIONAL("GGAKey", combine_read)
Functional	KT1Functional = GGA_FUNCTIONAL("KT1", kt1_read)
Functional	KT2Functional = GGA_FUNCTIONAL("KT2", kt2_read)
Functional	KT3Functional = GGA_FUNCTIONAL("KT3", kt3_read)
Functional	OLYPFunctional = GGA_FUNCTIONAL("OLYP" , olyp_read)
Functional	PBE0Functional = GGA_FUNCTIONAL("PBE0", pbe0_read)
Functional	PBEFunctional = GGA_FUNCTIONAL("PBE", pbe_read)
FuncList *	gga_fun_list = NULL

---

Detailed Description

Implementation of a functional being a linear combination of other functionals.

(c) Pawel Salek, pawsa@theochem.kth.se, sep 2001

---

Define Documentation

#define __CVERSION__

#define _BSD_SOURCE   1

#define _XOPEN_SOURCE   500

#define _XOPEN_SOURCE_EXTENDED   1

#define GGA_FUNCTIONAL	(	name,
		read		)

Value:

{ (name), \
    gga_isgga, (read), gga_report, gga_energy, gga_first, gga_second, \
    gga_third, gga_fourth }

#define LDA_FUNCTIONAL	(	name,
		read		)

Value:

{ (name), \
    fun_false, (read), NULL, lda_energy, lda_first, lda_second, \
    lda_third, lda_fourth }

---

Typedef Documentation

typedef struct FuncList_ FuncList

---

Function Documentation

static FuncList* add_functional	(	FuncList *	lst,
		Functional *	f,
		float	weight
	)			[static]

static int b3lyp_read

(

const char *

conf_line

)

[static]

static int b3lypgauss_read

(

const char *

conf_line

)

[static]

static int b3p86_read

(

const char *

conf_line

)

[static]

static int b3p86g_read

(

const char *

conf_line

)

[static]

static int b3pw91_read

(

const char *

conf_line

)

[static]

static int bhandh_read

(

const char *

conf_line

)

[static]

static int bhandhlyp_read

(

const char *

conf_line

)

[static]

static int blyp_read

(

const char *

conf_line

)

[static]

static int bp86_read

(

const char *

conf_line

)

[static]

static int bpw91_read

(

const char *

conf_line

)

[static]

static int combine_read

(

const char *

conf_line

)

[static]

static void free_functionals

(

FuncList **

lst

)

[static]

static real gga_energy

(

const FunDensProp *

dp

)

[static]

static void gga_first	(	FunFirstFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

static void gga_fourth	(	FunFourthFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

static int gga_isgga

(

void

)

[static]

static void gga_report

(

void

)

[static]

static void gga_second	(	FunSecondFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

static void gga_third	(	FunThirdFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

static int kt1_read

(

const char *

conf_line

)

[static]

static int kt2_read

(

const char *

conf_line

)

[static]

static int kt3_read

(

const char *

conf_line

)

[static]

static real lda_energy

(

const FunDensProp *

dp

)

[static]

static void lda_first	(	FunFirstFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

static void lda_fourth	(	FunFourthFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

static int lda_read

(

const char *

conf_line

)

[static]

static void lda_second	(	FunSecondFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

static void lda_third	(	FunThirdFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

static int ldagauss_read

(

const char *

conf_line

)

[static]

static int olyp_read

(

const char *

conf_line

)

[static]

static int pbe0_read

(

const char *

conf_line

)

[static]

static int pbe_read

(

const char *

conf_line

)

[static]

static int xalpha_read

(

const char *

conf_line

)

[static]

---

Variable Documentation

Functional B3LYPFunctional = GGA_FUNCTIONAL("B3LYP", b3lyp_read)

Functional B3LYPGaussFunctional = GGA_FUNCTIONAL("B3LYP-G", b3lypgauss_read)

Functional B3P86Functional = GGA_FUNCTIONAL("B3P86", b3p86_read)

Functional B3P86GFunctional = GGA_FUNCTIONAL("B3P86-G", b3p86g_read)

Functional B3PW91Functional = GGA_FUNCTIONAL("B3PW91", b3pw91_read)

Functional BHandHFunctional = GGA_FUNCTIONAL("BHandH", bhandh_read)

Functional BHandHLYPFunctional = GGA_FUNCTIONAL("BHandHLYP", bhandhlyp_read)

Functional BLYPFunctional = GGA_FUNCTIONAL("BLYP", blyp_read)

Functional BP86Functional = GGA_FUNCTIONAL("BP86", bp86_read)

Functional BPW91Functional = GGA_FUNCTIONAL("BPW91", bpw91_read)

Functional CombineFunctional = GGA_FUNCTIONAL("Combine", combine_read)

FuncList* gga_fun_list = NULL

Functional GGAKeyFunctional = GGA_FUNCTIONAL("GGAKey", combine_read)

Functional KT1Functional = GGA_FUNCTIONAL("KT1", kt1_read)

Functional KT2Functional = GGA_FUNCTIONAL("KT2", kt2_read)

Functional KT3Functional = GGA_FUNCTIONAL("KT3", kt3_read)

Functional LDAFunctional = LDA_FUNCTIONAL("LDA", lda_read)

Functional OLYPFunctional = GGA_FUNCTIONAL("OLYP" , olyp_read)

Functional PBE0Functional = GGA_FUNCTIONAL("PBE0", pbe0_read)

Functional PBEFunctional = GGA_FUNCTIONAL("PBE", pbe_read)

Functional SVWN3Functional = GGA_FUNCTIONAL("SVWN3", ldagauss_read)

Functional SVWN5Functional = LDA_FUNCTIONAL("SVWN5", lda_read)

Functional XAlphaFunctional = GGA_FUNCTIONAL("XAlpha", xalpha_read)

---