ergo
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General functional selection and input processing. More...
#include <stdarg.h>
#include <stddef.h>
#include <stdio.h>
#include <string.h>
#include <stdlib.h>
#include "functionals.h"
Defines | |
#define | _BSD_SOURCE 1 |
#define | __CVERSION__ |
Functions | |
static int | my_printf (const char *fmt,...) |
static void | set_hf_weight (real w) |
static real | get_hf_weight (void) |
static void | set_cam_param (real w, real b) |
enum FunError | fun_select_by_name (const char *conf_string) |
void | drv1_clear (FunFirstFuncDrv *gga) |
void | drv2_clear (FunSecondFuncDrv *gga) |
void | drv3_clear (FunThirdFuncDrv *gga) |
void | drv4_clear (FunFourthFuncDrv *gga) |
int | fun_true (void) |
int | fun_false (void) |
void | dftreport_ (void) |
dftreport: report the selected functional and its configuration. | |
void | dftlistfuncs_ (void) |
int | dft_isgga_ (void) |
int | dft_isgga__ (void) |
Variables | |
Functional * | available_functionals [] |
Functional * | selected_func = &LDAFunctional |
int(* | fun_printf )(const char *fmt,...) = my_printf |
void(* | fun_set_hf_weight )(real w) = set_hf_weight |
real(* | fun_get_hf_weight )(void) = get_hf_weight |
void(* | fun_set_cam_param )(real w, real b) = set_cam_param |
General functional selection and input processing.
(c) Pawel Salek, pawsa@theochem.kth.se, 2001-08-02
#define __CVERSION__ |
#define _BSD_SOURCE 1 |
int dft_isgga_ | ( | void | ) |
References Functional_::is_gga.
int dft_isgga__ | ( | void | ) |
References Functional_::is_gga.
void dftlistfuncs_ | ( | void | ) |
References fun_printf.
Referenced by dft_setfunc().
void dftreport_ | ( | void | ) |
dftreport: report the selected functional and its configuration.
References fun_printf, Functional_::name, and Functional_::report.
Referenced by es_run().
void drv1_clear | ( | FunFirstFuncDrv * | gga | ) |
Referenced by dftptf0_(), dftpot0_(), test_first(), and test_second().
void drv2_clear | ( | FunSecondFuncDrv * | gga | ) |
Referenced by dftpot1_(), test_second(), and test_third().
void drv3_clear | ( | FunThirdFuncDrv * | gga | ) |
Referenced by becke_fourth(), lyp_fourth(), slater_fourth(), test_third(), and test_fourth().
void drv4_clear | ( | FunFourthFuncDrv * | gga | ) |
Referenced by test_fourth().
int fun_false | ( | void | ) |
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 | ) |
static real get_hf_weight | ( | void | ) | [static] |
static int my_printf | ( | const char * | fmt, |
... | |||
) | [static] |
static void set_hf_weight | ( | real | w | ) | [static] |
Referenced by cam_read(), combine_read(), and main().
real(* fun_get_hf_weight)(void) = get_hf_weight |
Referenced by dft_setfunc(), gga_report(), and get_hf_weight_and_cam_params().
int(* fun_printf)(const char *fmt,...) = my_printf |
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) = set_cam_param |
Referenced by dft_setfunc(), and camb3lyp_read().
void(* fun_set_hf_weight)(real w) = set_hf_weight |
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 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().