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Functional library interface. More...
#include "realtype.h"
Go to the source code of this file.
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 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 fun_a_first(), fun_a_second(), fun_a_third(), fun_a_fourth(), cam_b_second_medium(), cam_b_third_medium(), cam_energy(), cam_first(), cam_second(), cam_third(), cam_fourth(), pbex_first(), pbex_second(), pbex_third(), pw91x_first(), pw91x_second(), pw91x_third(), pw91x_fourth(), par_energy(), par_first(), and spni_energy().
#define LOG logl |
Referenced by pbec_energy(), pbec_first(), pbec_second(), 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_second(), becke_third(), becke_fourth(), cam_b_first_medium(), cam_b_second_medium(), cam_b_third_medium(), cam_b_fourth_medium(), kt_energy(), kt_first(), kt_second(), kt_third(), kt_fourth(), lb94_first(), lb94_second(), lyp_energy(), lyp_first(), lyp_second(), lyp_third(), lyp_fourth(), optx_energy(), optx_first(), optx_second(), optx_third(), p86c_energy(), p86c_first(), p86c_second(), p86c_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_second_helper(), pw91x_third_helper(), pw91x_fourth_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_second(), slater_third(), slater_fourth(), vwn_en_pot(), par_energy(), par_first(), par_second(), par_third(), vwn_fourth(), spni_energy(), spni_first(), and spni_second().
#define SQRT sqrtl |
Referenced by becke_first(), becke_second(), becke_third(), becke_fourth(), 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_second_helper(), pw91x_third_helper(), pw91x_fourth_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.
int dft_isgga__ | ( | void | ) |
References Functional_::is_gga.
EXTERN_C void dftlistfuncs_ | ( | void | ) |
References fun_printf.
Referenced by dft_setfunc().
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 dftptf0_(), dftpot0_(), test_first(), and test_second().
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_third(), and test_fourth().
EXTERN_C void drv4_clear | ( | FunFourthFuncDrv * | gga | ) |
Referenced by test_fourth().
int fun_false | ( | void | ) |
References selected_func, camAlpha, camBeta, and camMu.
Referenced by get_hf_weight_and_cam_params().
EXTERN_C enum FunError fun_select_by_name | ( | const char * | conf_string | ) |
References Functional_::read, FUN_OK, FUN_CONF_ERROR, and FUN_UNKNOWN.
Referenced by dft_setfunc().
int fun_true | ( | void | ) |
Referenced by cam_read(), combine_read(), and main().
Referenced by camb3lyp_read(), blyp_read(), b3lyp_read(), b3lypgauss_read(), b3pw91_read(), bhandhlyp_read(), bp86_read(), b3p86_read(), b3p86g_read(), and bpw91_read().
real(* fun_get_hf_weight)(void) |
Referenced by dft_setfunc(), gga_report(), and get_hf_weight_and_cam_params().
int(* fun_printf)(const char *fmt,...) |
Referenced by dft_init(), dft_setfunc(), parse_table(), camb3lyp_report(), cam_read(), cam_report(), combine_read(), gga_report(), vwni_third(), vwn3i_third(), dftreport_(), and dftlistfuncs_().
void(* fun_set_cam_param)(real w, real b) |
Referenced by dft_setfunc(), and camb3lyp_read().
void(* fun_set_hf_weight)(real w) |
Referenced by dft_setfunc(), becke_read(), camb3lyp_read(), xalpha_read(), lda_read(), ldagauss_read(), blyp_read(), b3lyp_read(), b3lypgauss_read(), b3pw91_read(), bhandh_read(), bhandhlyp_read(), bp86_read(), b3p86_read(), b3p86g_read(), bpw91_read(), kt1_read(), kt2_read(), kt3_read(), olyp_read(), pbe_read(), pbe0_read(), combine_read(), kt_read(), lb94_read(), lyp_read(), optx_read(), p86c_read(), pbec_read(), pbex_read(), pw86x_read(), pw91c_read(), pw91x_read(), pw92c_read(), pz81_read(), slater_read(), and vwn_read().
Referenced by kt1_read(), kt2_read(), and kt3_read().
Referenced by camb3lyp_read(), blyp_read(), b3lyp_read(), b3lypgauss_read(), bhandh_read(), bhandhlyp_read(), kt3_read(), and olyp_read().
Referenced by kt3_read(), and olyp_read().
Referenced by bp86_read(), b3p86_read(), and b3p86g_read().
Referenced by pbe_read(), and pbe0_read().
Referenced by pbe_read(), and pbe0_read().
Referenced by b3pw91_read(), and bpw91_read().
Referenced by bp86_read().
Referenced by dftene_(), dftptf0_(), dftpot0_(), dftpot1_(), fun_get_cam_param(), callbackGga(), callbackLda(), integrate_density_and_energy(), compute_grid_thread_func(), dft_integrate(), dft_lin_respao(), dft_get_xc(), dft_get_uxc(), XCEvaluatorRestricted::getXC(), XCEvaluatorUnrestricted::getXC(), test_small(), and test_mol().
Referenced by camb3lyp_read(), xalpha_read(), lda_energy(), lda_first(), lda_second(), lda_third(), lda_fourth(), ldagauss_read(), blyp_read(), b3lyp_read(), b3lypgauss_read(), b3pw91_read(), bhandh_read(), bhandhlyp_read(), bp86_read(), b3p86_read(), b3p86g_read(), bpw91_read(), kt1_read(), kt2_read(), kt3_read(), olyp_read(), lb94_energy(), lb94_first(), lb94_second(), and lb94_third().
Referenced by ldagauss_read(), and b3p86g_read().
Referenced by b3lypgauss_read().
Referenced by lda_second(), lda_third(), and lda_fourth().
Referenced by camb3lyp_read(), lda_energy(), lda_first(), b3lyp_read(), b3pw91_read(), b3p86_read(), kt1_read(), kt2_read(), lb94_energy(), lb94_first(), lb94_second(), and lb94_third().