functionals.h File Reference

Functional library interface. More...

#include "config.h"
#include "realtype.h"

Go to the source code of this file.

Classes
struct	FunFirstFuncDrv
struct	FunSecondFuncDrv
struct	FunThirdFuncDrv
struct	FunFourthFuncDrv
struct	FunDensProp_
struct	Functional_

Macros
#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 struct Functional_	Functional
typedef struct 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)
EXTERN_C void	dftlistfuncs_using_printf_ (void)
int	dft_isgga_ (void)
int	dft_isgga__ (void)
EXTERN_C void	dftreport_ (void)
	dftreport: report the selected functional and its configuration. More...
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 []

Detailed Description

Functional library interface.

The variables, structures and functions related to computation of functional and their derivatives. (c) Pawel Salek, pawsa.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..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.

Macro Definition Documentation

#define ASINH   asinhl

Referenced by becke_energy(), becke_first(), becke_fourth(), becke_second(), becke_third(), lb94_first(), pw91x_energy(), pw91x_first_helper(), pw91x_fourth_helper(), pw91x_second_helper(), and pw91x_third_helper().

#define ATAN   atanl

Referenced by vwn_en_pot().

#define ERF   erfl

Referenced by cam_b_energy_medium(), and cam_b_first_medium().

#define EXP   expl

Referenced by cam_b_energy_medium(), cam_b_first_medium(), cam_b_first_small(), cam_b_fourth_medium(), cam_b_second_medium(), cam_b_third_medium(), lyp_energy(), lyp_first(), lyp_fourth(), lyp_second(), and lyp_third().

#define EXTERN_C

#define FABS   fabsl

Referenced by cam_b_second_medium(), cam_b_third_medium(), cam_energy(), cam_first(), cam_fourth(), cam_second(), cam_third(), fun_a_first(), fun_a_fourth(), fun_a_second(), fun_a_third(), par_energy(), par_first(), pbex_first(), pbex_second(), pbex_third(), pw91x_first(), pw91x_fourth(), pw91x_second(), pw91x_third(), and spni_energy().

#define LOG   logl

Referenced by pbec_energy(), pbec_first(), pbec_second(), pw91c_energy(), pw91c_first(), pw91c_second(), pw91c_third(), pw92c_energy(), pw92c_first(), pw92c_second(), pw92c_third(), pz81b_energy(), pz81b_first(), pz81b_second(), pz81b_third(), and vwn_en_pot().

#define POW   powl

Referenced by becke_energy(), becke_first(), becke_fourth(), becke_second(), becke_third(), cam_b_first_medium(), cam_b_fourth_medium(), cam_b_second_medium(), cam_b_third_medium(), kt_energy(), kt_first(), kt_fourth(), kt_second(), kt_third(), lb94_first(), lb94_second(), lyp_energy(), lyp_first(), lyp_fourth(), lyp_second(), lyp_third(), optx_energy(), optx_first(), optx_second(), optx_third(), p86c_energy(), p86c_first(), p86c_second(), p86c_third(), par_energy(), par_first(), par_second(), par_third(), pbec_energy(), pbec_first(), pbec_second(), pbex_energy(), pbex_first_helper(), pbex_second_helper(), pbex_third_helper(), pw86x_energy(), pw86x_first(), pw91c_energy(), pw91c_first(), pw91c_second(), pw91c_third(), pw91x_energy(), pw91x_first_helper(), pw91x_fourth_helper(), pw91x_second_helper(), pw91x_third_helper(), pw92c_energy(), pw92c_first(), pw92c_second(), pw92c_third(), pz81a_energy(), pz81a_first(), pz81a_second(), pz81a_third(), pz81b_energy(), pz81b_first(), pz81b_second(), pz81b_third(), slater_energy(), slater_first(), slater_fourth(), slater_second(), slater_third(), spni_energy(), spni_first(), spni_second(), vwn_en_pot(), and vwn_fourth().

#define SQRT   sqrtl

Referenced by becke_first(), becke_fourth(), becke_second(), becke_third(), fun_a(), p86c_energy(), p86c_first(), p86c_second(), p86c_third(), pbec_energy(), pbec_first(), pbec_second(), pw91c_energy(), pw91c_first(), pw91c_second(), pw91c_third(), pw91x_first_helper(), pw91x_fourth_helper(), pw91x_second_helper(), pw91x_third_helper(), pw92c_energy(), pw92c_first(), pw92c_second(), pw92c_third(), and vwn_en_pot().

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)

Enumeration Type Documentation

enum FunError

Enumerator
FUN_OK
FUN_UNKNOWN
FUN_CONF_ERROR

Function Documentation

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

int dft_isgga_

(

void

)

References Functional_::is_gga.

int dft_isgga__

(

void

)

References Functional_::is_gga.

EXTERN_C void dftlistfuncs_

(

void

)

References fun_printf.

Referenced by dft_setfunc(), and es_print_list_dft_funcs().

EXTERN_C void dftlistfuncs_using_printf_

(

void

)

Referenced by es_print_list_dft_funcs().

EXTERN_C void dftreport_

(

void

)

dftreport: report the selected functional and its configuration.

References fun_printf, Functional_::name, and Functional_::report.

Referenced by es_run().

EXTERN_C void drv1_clear

(

FunFirstFuncDrv *

gga

)

Referenced by dftpot0_(), dftptf0_(), test_first(), test_second(), xcCallbackGgaU(), and xcCallbackLdaU().

EXTERN_C void drv2_clear

(

FunSecondFuncDrv *

gga

)

Referenced by dftpot1_(), test_second(), and test_third().

EXTERN_C void drv3_clear

(

FunThirdFuncDrv *

gga

)

Referenced by becke_fourth(), lyp_fourth(), slater_fourth(), test_fourth(), and test_third().

EXTERN_C void drv4_clear

(

FunFourthFuncDrv *

gga

)

Referenced by test_fourth().

int fun_false

(

void

)

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

References camAlpha, camBeta, camMu, and selected_func.

Referenced by get_hf_weight_and_cam_params().

EXTERN_C enum FunError fun_select_by_name

(

const char *

conf_string

)

References FUN_CONF_ERROR, FUN_OK, FUN_UNKNOWN, and Functional_::read.

Referenced by dft_setfunc().

int fun_true

(

void

)

Variable Documentation

Functional* available_functionals[]

Referenced by cam_read(), combine_read(), and main().

Functional B3LYPFunctional

Functional B3LYPGaussFunctional

Functional B3P86Functional

Functional B3P86GFunctional

Functional B3PW91Functional

Functional BeckeFunctional

Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), and camb3lyp_read().

Functional BHandHFunctional

Functional BHandHLYPFunctional

Functional BLYPFunctional

Functional BP86Functional

Functional BPW91Functional

Functional Camb3lypFunctional

Functional CamFunctional

Functional CombineFunctional

real(* fun_get_hf_weight)(void)

Referenced by dft_setfunc(), get_hf_weight_and_cam_params(), and gga_report().

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

Referenced by cam_read(), cam_report(), camb3lyp_report(), combine_read(), dft_init(), dft_setfunc(), dftlistfuncs_(), dftreport_(), gga_report(), parse_table(), vwn3i_third(), and vwni_third().

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

Referenced by camb3lyp_read(), and dft_setfunc().

void(* fun_set_hf_weight)(real w)

Referenced by b3lyp_read(), b3lypgauss_read(), b3p86_read(), b3p86g_read(), b3pw91_read(), becke_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), camb3lyp_read(), combine_read(), dft_setfunc(), kt1_read(), kt2_read(), kt3_read(), kt_read(), lb94_read(), lda_read(), ldagauss_read(), lyp_read(), olyp_read(), optx_read(), p86c_read(), pbe0_read(), pbe_read(), pbec_read(), pbex_read(), pw86x_read(), pw91c_read(), pw91x_read(), pw92c_read(), pz81_read(), slater_read(), vwn_read(), and xalpha_read().

Functional GGAKeyFunctional

Functional HseFunctional

Functional KT1Functional

Functional KT2Functional

Functional KT3Functional

Functional KTFunctional

Referenced by kt1_read(), kt2_read(), and kt3_read().

Functional LB94Functional

Functional LDAFunctional

Functional LYPFunctional

Referenced by b3lyp_read(), b3lypgauss_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), camb3lyp_read(), kt3_read(), and olyp_read().

Functional OLYPFunctional

Functional OPTXFunctional

Referenced by kt3_read(), and olyp_read().

Functional P86cFunctional

Referenced by b3p86_read(), b3p86g_read(), and bp86_read().

Functional PBE0Functional

Functional PbecFunctional

Referenced by pbe0_read(), and pbe_read().

Functional PBEFunctional

Functional PbexFunctional

Referenced by pbe0_read(), and pbe_read().

Functional PW86xFunctional

Functional Pw91cFunctional

Referenced by b3pw91_read(), and bpw91_read().

Functional Pw91xFunctional

Functional PW92cFunctional

Functional PZ81Functional

Referenced by bp86_read().

Functional* selected_func

Referenced by callbackGga(), callbackLda(), compute_grid_thread_func(), dft_get_uxc(), dft_get_xc(), dft_integrate(), dft_lin_respao(), dftene_(), dftpot0_(), dftpot1_(), dftptf0_(), fun_get_cam_param(), XCEvaluatorRestricted::getXC(), XCEvaluatorUnrestricted::getXC(), integrate_density_and_energy(), test_mol(), test_small(), xcCallbackGgaR(), xcCallbackGgaU(), xcCallbackLdaR(), and xcCallbackLdaU().

Functional SlaterFunctional

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().

Functional SVWN3Functional

Functional SVWN5Functional

Functional VWN3Functional

Referenced by b3p86g_read(), and ldagauss_read().

Functional VWN3IFunctional

Referenced by b3lypgauss_read().

Functional VWN5Functional

Referenced by lda_fourth(), lda_second(), and lda_third().

Functional VWNFunctional

Referenced by b3lyp_read(), b3p86_read(), b3pw91_read(), camb3lyp_read(), kt1_read(), kt2_read(), lb94_energy(), lb94_first(), lb94_second(), lb94_third(), lda_energy(), and lda_first().

Functional VWNIFunctional

Functional XAlphaFunctional