ergo
|
Functional library interface. More...
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) |
Functional library interface.
The variables, structures and functions related to computation of functional and their derivatives. (c) Pawel Salek, pawsa. 2001.07.13 @the ochem .kth .se
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 ASINH asinhl |
#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 |
#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 |
#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 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 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) |
enum FunError |
int dft_isgga_ | ( | void | ) |
References Functional_::is_gga, and selected_func.
int dft_isgga__ | ( | void | ) |
References Functional_::is_gga, and selected_func.
EXTERN_C void dftlistfuncs_ | ( | void | ) |
References available_functionals, and fun_printf.
Referenced by dft_setfunc(), and es_print_list_dft_funcs().
EXTERN_C void dftlistfuncs_using_printf_ | ( | void | ) |
References available_functionals.
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, Functional_::report, and selected_func.
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 | ) |
References camAlpha, Camb3lypFunctional, camBeta, CamFunctional, camMu, HseFunctional, and selected_func.
Referenced by get_hf_weight_and_cam_params().
References available_functionals, FUN_CONF_ERROR, FUN_OK, FUN_UNKNOWN, Functional_::read, and selected_func.
Referenced by dft_setfunc().
int fun_true | ( | void | ) |
Functional* available_functionals[] |
Referenced by cam_read(), combine_read(), dftlistfuncs_(), dftlistfuncs_using_printf_(), fun_select_by_name(), 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(), becke_fourth(), bhandhlyp_read(), blyp_read(), bp86_read(), bpw91_read(), and camb3lyp_read().
Functional BHandHFunctional |
Functional BHandHLYPFunctional |
Functional BLYPFunctional |
Functional BP86Functional |
Functional BPW91Functional |
Functional Camb3lypFunctional |
Referenced by fun_get_cam_param().
Functional CamFunctional |
Referenced by cam_read(), and fun_get_cam_param().
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().
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 |
Referenced by fun_get_cam_param().
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(), lyp_fourth(), 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_isgga_(), dft_isgga__(), dft_lin_respao(), dftene_(), dftpot0_(), dftpot1_(), dftptf0_(), dftreport_(), fun_get_cam_param(), fun_select_by_name(), 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 |