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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"
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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) |
Implementation of a functional being a linear combination of other functionals.
(c) Pawel Salek, pawsa, sep 2001 @the ochem .kth .se
#define __CVERSION__ |
#define GGA_FUNCTIONAL | ( | name, | |
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#define LDA_FUNCTIONAL | ( | name, | |
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References FuncList_::func, malloc(), 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().
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References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, SlaterFunctional, and VWNFunctional.
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References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, and SlaterFunctional.
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References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, and SlaterFunctional.
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References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, and SlaterFunctional.
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References add_functional(), BeckeFunctional, free_functionals(), fun_set_hf_weight, gga_fun_list, Pw91cFunctional, and SlaterFunctional.
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References add_functional(), available_functionals, free_functionals(), fun_printf, fun_set_hf_weight, and gga_fun_list.
Referenced by b3pw91_read().
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References free(), and 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().
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References FuncList_::func, Functional_::func, gga_fun_list, FuncList_::next, and FuncList_::weight.
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References Functional_::first, FuncList_::func, gga_fun_list, FuncList_::next, and FuncList_::weight.
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References Functional_::fourth, FuncList_::func, gga_fun_list, FuncList_::next, and FuncList_::weight.
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References FuncList_::func, gga_fun_list, Functional_::is_gga, and FuncList_::next.
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References fun_get_hf_weight, fun_printf, FuncList_::func, gga_fun_list, Functional_::name, FuncList_::next, and FuncList_::weight.
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References FuncList_::func, gga_fun_list, FuncList_::next, Functional_::second, and FuncList_::weight.
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References FuncList_::func, gga_fun_list, FuncList_::next, Functional_::third, and FuncList_::weight.
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References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, KTFunctional, SlaterFunctional, and VWNFunctional.
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References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, KTFunctional, SlaterFunctional, and VWNFunctional.
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References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, KTFunctional, LYPFunctional, OPTXFunctional, and SlaterFunctional.
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References Functional_::func, SlaterFunctional, and VWNFunctional.
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References Functional_::first, SlaterFunctional, and VWNFunctional.
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References Functional_::fourth, SlaterFunctional, and VWN5Functional.
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References fun_set_hf_weight.
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References Functional_::second, SlaterFunctional, and VWN5Functional.
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References SlaterFunctional, Functional_::third, and VWN5Functional.
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References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, SlaterFunctional, and VWN3Functional.
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References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, LYPFunctional, OPTXFunctional, and SlaterFunctional.
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References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, PbecFunctional, and PbexFunctional.
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References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, PbecFunctional, and PbexFunctional.
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References add_functional(), free_functionals(), fun_set_hf_weight, gga_fun_list, and SlaterFunctional.
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) |
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().
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) |