source/dft/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_

Defines

#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 FuncListadd_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)
FuncListgga_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 GGA_FUNCTIONAL ( name,
read   ) 
#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]

References fun_set_hf_weight.

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)
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)

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