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

Functionalselected_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
Functionalavailable_functionals []


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.


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)


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   ) 

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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