functionals.h File Reference

Functional library interface. More...

#include "realtype.h"

Go to the source code of this file.

Classes
struct	FunFirstFuncDrv
struct	FunSecondFuncDrv
struct	FunThirdFuncDrv
struct	FunFourthFuncDrv
struct	FunDensProp_
struct	Functional_
Defines
#define	EXTERN_C
#define	ASINH   asinhl
#define	ATAN   atanl
#define	ERF   erfl
#define	EXP   expl
#define	FABS   fabsl
#define	LOG   logl
#define	POW   powl
#define	SQRT   sqrtl
Typedefs
typedef ergo_real	real
typedef Functional_	Functional
typedef FunDensProp_	FunDensProp
typedef int(*)	IsGGAFunc (void)
typedef int(*)	ReadInputFunc (const char *conf_string)
typedef void(*)	ReportFunc (void)
typedef real(*)	EnergyFunc (const FunDensProp *dens_prop)
typedef void(*)	FirstOrderFun (FunFirstFuncDrv *ds, real factor, const FunDensProp *dns_prp)
typedef void(*)	SecondOrderFun (FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
typedef void(*)	ThirdOrderFun (FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
typedef void(*)	FourthOrderFun (FunFourthFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Enumerations
enum	FunError { FUN_OK, FUN_UNKNOWN, FUN_CONF_ERROR }
Functions
EXTERN_C enum FunError	fun_select_by_name (const char *conf_string)
int	dft_get_cam_param (real *alpha, real *beta, real *mu)
EXTERN_C void	drv1_clear (FunFirstFuncDrv *gga)
EXTERN_C void	drv2_clear (FunSecondFuncDrv *gga)
EXTERN_C void	drv3_clear (FunThirdFuncDrv *gga)
EXTERN_C void	drv4_clear (FunFourthFuncDrv *gga)
int	fun_true (void)
int	fun_false (void)
EXTERN_C void	dftlistfuncs_ (void)
int	dft_isgga_ (void)
int	dft_isgga__ (void)
EXTERN_C void	dftreport_ (void)
	dftreport: report the selected functional and its configuration.
EXTERN_C int	fun_get_cam_param (real *alpha, real *beta, real *mu)
Variables
Functional *	selected_func
int(*)	fun_printf (const char *fmt,...)
void(*)	fun_set_hf_weight (real w)
real(*)	fun_get_hf_weight (void)
void(*)	fun_set_cam_param (real w, real b)
Functional	BeckeFunctional
Functional	KTFunctional
Functional	LB94Functional
Functional	LYPFunctional
Functional	OPTXFunctional
Functional	P86cFunctional
Functional	PW86xFunctional
Functional	Pw91xFunctional
Functional	Pw91cFunctional
Functional	PW92cFunctional
Functional	PZ81Functional
Functional	PbecFunctional
Functional	PbexFunctional
Functional	SlaterFunctional
Functional	VWN3Functional
Functional	VWN5Functional
Functional	VWNIFunctional
Functional	VWN3IFunctional
Functional	VWNFunctional
Functional	XAlphaFunctional
Functional	B3LYPFunctional
Functional	B3LYPGaussFunctional
Functional	B3P86Functional
Functional	B3P86GFunctional
Functional	B3PW91Functional
Functional	BHandHFunctional
Functional	BHandHLYPFunctional
Functional	BLYPFunctional
Functional	BP86Functional
Functional	BPW91Functional
Functional	Camb3lypFunctional
Functional	CamFunctional
Functional	CombineFunctional
Functional	GGAKeyFunctional
Functional	HseFunctional
Functional	KT1Functional
Functional	KT2Functional
Functional	KT3Functional
Functional	LDAFunctional
Functional	OLYPFunctional
Functional	PBE0Functional
Functional	PBEFunctional
Functional	SVWN3Functional
Functional	SVWN5Functional
Functional *	available_functionals []

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Detailed Description

Functional library interface.

The variables, structures and functions related to computation of functional and their derivatives. (c) Pawel Salek, pawsa@theochem.kth.se. 2001.07.13

NOTE1: the derivatives are computed with respect to the density, and SQUARE of the density gradient. This is a choice. It stems from the fact that the factors involved in the derivative vector distribution depend on the square of the density gradient.

NOTE2: C version is included once per file, Fortran version - multiple times.

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Define Documentation

#define ASINH   asinhl

#define ATAN   atanl

#define ERF   erfl

#define EXP   expl

#define EXTERN_C

#define FABS   fabsl

#define LOG   logl

#define POW   powl

#define SQRT   sqrtl

---

Typedef Documentation

typedef real(*) EnergyFunc(const FunDensProp *dens_prop)

typedef void(*) FirstOrderFun(FunFirstFuncDrv *ds, real factor, const FunDensProp *dns_prp)

typedef void(*) FourthOrderFun(FunFourthFuncDrv *ds, real factor, const FunDensProp *dens_prop)

typedef struct Functional_ Functional

typedef struct FunDensProp_ FunDensProp

typedef int(*) IsGGAFunc(void)

typedef int(*) ReadInputFunc(const char *conf_string)

typedef ergo_real real

typedef void(*) ReportFunc(void)

typedef void(*) SecondOrderFun(FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)

typedef void(*) ThirdOrderFun(FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)

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Enumeration Type Documentation

enum FunError

Enumerator:

FUN_OK
FUN_UNKNOWN
FUN_CONF_ERROR

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Function Documentation

int dft_get_cam_param	(	real *	alpha,
		real *	beta,
		real *	mu
	)

int dft_isgga_

(

void

)

int dft_isgga__

(

void

)

EXTERN_C void dftlistfuncs_

(

void

)

EXTERN_C void dftreport_

(

void

)

dftreport: report the selected functional and its configuration.

EXTERN_C void drv1_clear

(

FunFirstFuncDrv *

gga

)

EXTERN_C void drv2_clear

(

FunSecondFuncDrv *

gga

)

EXTERN_C void drv3_clear

(

FunThirdFuncDrv *

gga

)

EXTERN_C void drv4_clear

(

FunFourthFuncDrv *

gga

)

int fun_false

(

void

)

EXTERN_C int fun_get_cam_param	(	real *	alpha,
		real *	beta,
		real *	mu
	)

EXTERN_C enum FunError fun_select_by_name

(

const char *

conf_string

)

int fun_true

(

void

)

---

Variable Documentation

Functional* available_functionals[]

Functional B3LYPFunctional

Functional B3LYPGaussFunctional

Functional B3P86Functional

Functional B3P86GFunctional

Functional B3PW91Functional

Functional BeckeFunctional

Functional BHandHFunctional

Functional BHandHLYPFunctional

Functional BLYPFunctional

Functional BP86Functional

Functional BPW91Functional

Functional Camb3lypFunctional

Functional CamFunctional

Functional CombineFunctional

real(*) fun_get_hf_weight(void)

int(*) fun_printf(const char *fmt,...)

void(*) fun_set_cam_param(real w, real b)

void(*) fun_set_hf_weight(real w)

Functional GGAKeyFunctional

Functional HseFunctional

Functional KT1Functional

Functional KT2Functional

Functional KT3Functional

Functional KTFunctional

Functional LB94Functional

Functional LDAFunctional

Functional LYPFunctional

Functional OLYPFunctional

Functional OPTXFunctional

Functional P86cFunctional

Functional PBE0Functional

Functional PbecFunctional

Functional PBEFunctional

Functional PbexFunctional

Functional PW86xFunctional

Functional Pw91cFunctional

Functional Pw91xFunctional

Functional PW92cFunctional

Functional PZ81Functional

Functional* selected_func

Functional SlaterFunctional

Functional SVWN3Functional

Functional SVWN5Functional

Functional VWN3Functional

Functional VWN3IFunctional

Functional VWN5Functional

Functional VWNFunctional

Functional VWNIFunctional

Functional XAlphaFunctional

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