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 <strings.h>
#include <stdlib.h>
#include "functionals.h"

Classes
struct	FuncList_

Macros
#define	__CVERSION__
#define	LDA_FUNCTIONAL(name, read)
#define	GGA_FUNCTIONAL(name, read)

Typedefs
typedef struct 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.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..se, sep 2001

Macro Definition Documentation

__CVERSION__

#define __CVERSION__

GGA_FUNCTIONAL

#define GGA_FUNCTIONAL	(		name,
			read )

Value:

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

LDA_FUNCTIONAL

#define LDA_FUNCTIONAL	(		name,
			read )

Value:

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

Typedef Documentation

FuncList

typedef struct FuncList_ FuncList

Function Documentation

add_functional()

FuncList * add_functional ( FuncList * lst, Functional * f, float weight )

static

References FuncList_::func, FuncList_::next, and FuncList_::weight.

Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), combine_read(), kt1_read(), kt2_read(), kt3_read(), ldagauss_read(), olyp_read(), pbe0_read(), pbe_read(), and xalpha_read().

b3lyp_read()

int b3lyp_read ( const char * conf_line )

static

References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, SlaterFunctional, and VWNFunctional.

b3lypgauss_read()

int b3lypgauss_read ( const char * conf_line )

static

References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, SlaterFunctional, and VWN3IFunctional.

b3p86_read()

int b3p86_read ( const char * conf_line )

static

References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, P86cFunctional, SlaterFunctional, and VWNFunctional.

b3p86g_read()

int b3p86g_read ( const char * conf_line )

static

References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, P86cFunctional, SlaterFunctional, and VWN3Functional.

b3pw91_read()

int b3pw91_read ( const char * conf_line )

static

References add_functional(), BeckeFunctional, combine_read(), free_functionals(), fun_set_hf_weight, gga_fun_list, Pw91cFunctional, SlaterFunctional, and VWNFunctional.

bhandh_read()

int bhandh_read ( const char * conf_line )

static

References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, and SlaterFunctional.

bhandhlyp_read()

int bhandhlyp_read ( const char * conf_line )

static

References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, and SlaterFunctional.

blyp_read()

int blyp_read ( const char * conf_line )

static

References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, and SlaterFunctional.

bp86_read()

int bp86_read ( const char * conf_line )

static

References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, P86cFunctional, PZ81Functional, and SlaterFunctional.

bpw91_read()

int bpw91_read ( const char * conf_line )

static

References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, Pw91cFunctional, and SlaterFunctional.

combine_read()

int combine_read ( const char * conf_line )

static

References add_functional(), available_functionals, free_functionals(), fun_printf, fun_set_hf_weight, and gga_fun_list.

Referenced by b3pw91_read().

free_functionals()

void free_functionals ( FuncList ** lst )

static

References FuncList_::next.

Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), combine_read(), kt1_read(), kt2_read(), kt3_read(), ldagauss_read(), olyp_read(), pbe0_read(), pbe_read(), and xalpha_read().

gga_energy()

real gga_energy ( const FunDensProp * dp )

static

References FuncList_::func, Functional_::func, gga_fun_list, FuncList_::next, and FuncList_::weight.

gga_first()

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

static

References Functional_::first, FuncList_::func, gga_fun_list, FuncList_::next, and FuncList_::weight.

gga_fourth()

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

static

References Functional_::fourth, FuncList_::func, gga_fun_list, FuncList_::next, and FuncList_::weight.

gga_isgga()

int gga_isgga ( void )

static

References FuncList_::func, gga_fun_list, Functional_::is_gga, and FuncList_::next.

gga_report()

void gga_report ( void )

static

References fun_get_hf_weight, fun_printf, FuncList_::func, gga_fun_list, Functional_::name, FuncList_::next, and FuncList_::weight.

gga_second()

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

static

References FuncList_::func, gga_fun_list, FuncList_::next, Functional_::second, and FuncList_::weight.

gga_third()

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

static

References FuncList_::func, gga_fun_list, FuncList_::next, Functional_::third, and FuncList_::weight.

kt1_read()

int kt1_read ( const char * conf_line )

static

References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, KTFunctional, SlaterFunctional, and VWNFunctional.

kt2_read()

int kt2_read ( const char * conf_line )

static

References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, KTFunctional, SlaterFunctional, and VWNFunctional.

kt3_read()

int kt3_read ( const char * conf_line )

static

References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, KTFunctional, LYPFunctional, OPTXFunctional, and SlaterFunctional.

lda_energy()

real lda_energy ( const FunDensProp * dp )

static

References SlaterFunctional, and VWNFunctional.

lda_first()

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

static

References SlaterFunctional, and VWNFunctional.

lda_fourth()

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

static

References SlaterFunctional, and VWN5Functional.

lda_read()

int lda_read ( const char * conf_line )

static

References fun_set_hf_weight.

lda_second()

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

static

References SlaterFunctional, and VWN5Functional.

lda_third()

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

static

References SlaterFunctional, and VWN5Functional.

ldagauss_read()

int ldagauss_read ( const char * conf_line )

static

References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, SlaterFunctional, and VWN3Functional.

olyp_read()

int olyp_read ( const char * conf_line )

static

References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, OPTXFunctional, and SlaterFunctional.

pbe0_read()

int pbe0_read ( const char * conf_line )

static

References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, PbecFunctional, and PbexFunctional.

pbe_read()

int pbe_read ( const char * conf_line )

static

References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, PbecFunctional, and PbexFunctional.

xalpha_read()

int xalpha_read ( const char * conf_line )

static

References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, and SlaterFunctional.

Variable Documentation

B3LYPFunctional

Functional B3LYPFunctional = GGA_FUNCTIONAL("B3LYP", b3lyp_read)

B3LYPGaussFunctional

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

B3P86Functional

Functional B3P86Functional = GGA_FUNCTIONAL("B3P86", b3p86_read)

B3P86GFunctional

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

B3PW91Functional

Functional B3PW91Functional = GGA_FUNCTIONAL("B3PW91", b3pw91_read)

BHandHFunctional

Functional BHandHFunctional = GGA_FUNCTIONAL("BHandH", bhandh_read)

BHandHLYPFunctional

Functional BHandHLYPFunctional = GGA_FUNCTIONAL("BHandHLYP", bhandhlyp_read)

BLYPFunctional

Functional BLYPFunctional = GGA_FUNCTIONAL("BLYP", blyp_read)

BP86Functional

Functional BP86Functional = GGA_FUNCTIONAL("BP86", bp86_read)

BPW91Functional

Functional BPW91Functional = GGA_FUNCTIONAL("BPW91", bpw91_read)

CombineFunctional

Functional CombineFunctional =GGA_FUNCTIONAL("Combine", combine_read)

gga_fun_list

FuncList* gga_fun_list = NULL

Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), combine_read(), gga_energy(), gga_first(), gga_fourth(), gga_isgga(), gga_report(), gga_second(), gga_third(), kt1_read(), kt2_read(), kt3_read(), ldagauss_read(), olyp_read(), pbe0_read(), pbe_read(), and xalpha_read().

GGAKeyFunctional

Functional GGAKeyFunctional = GGA_FUNCTIONAL("GGAKey", combine_read)

KT1Functional

Functional KT1Functional = GGA_FUNCTIONAL("KT1", kt1_read)

KT2Functional

Functional KT2Functional = GGA_FUNCTIONAL("KT2", kt2_read)

KT3Functional

Functional KT3Functional = GGA_FUNCTIONAL("KT3", kt3_read)

LDAFunctional

Functional LDAFunctional = LDA_FUNCTIONAL("LDA", lda_read)

OLYPFunctional

Functional OLYPFunctional = GGA_FUNCTIONAL("OLYP" , olyp_read)

PBE0Functional

Functional PBE0Functional = GGA_FUNCTIONAL("PBE0", pbe0_read)

PBEFunctional

Functional PBEFunctional = GGA_FUNCTIONAL("PBE", pbe_read)

SVWN3Functional

Functional SVWN3Functional = GGA_FUNCTIONAL("SVWN3", ldagauss_read)

SVWN5Functional

Functional SVWN5Functional = LDA_FUNCTIONAL("SVWN5", lda_read)

XAlphaFunctional

Functional XAlphaFunctional = GGA_FUNCTIONAL("XAlpha", xalpha_read)