functionals.c File Reference

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

---

Detailed Description

General functional selection and input processing.

(c) Pawel Salek, pawsa@theochem.kth.se, 2001-08-02

---

Define Documentation

#define __CVERSION__

#define _BSD_SOURCE   1

---

Function Documentation

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_cam_param	(	real	w,
		real	b
	)		[static]

static void set_hf_weight

(

real

w

)

[static]

---

Variable Documentation

Functional* available_functionals[]

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().

Functional* selected_func = &LDAFunctional

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().