#include <math.h>
#include <stddef.h>
#include "functionals.h"
Defines | |
#define | _XOPEN_SOURCE 600 |
#define | _XOPEN_SOURCE_EXTENDED 1 |
#define | __CVERSION__ |
Functions | |
static int | lyp_isgga (void) |
static int | lyp_read (const char *conf_line) |
static real | lyp_energy (const FunDensProp *dp) |
The LYP formulas are based on Miehlich et al. | |
static void | lyp_first (FunFirstFuncDrv *ds, real fac, const FunDensProp *dp) |
static void | lyp_second (FunSecondFuncDrv *ds, real fac, const FunDensProp *dp) |
static void | lyp_third (FunThirdFuncDrv *ds, real fac, const FunDensProp *dp) |
static void | lyp_fourth (FunFourthFuncDrv *ds, real fac, const FunDensProp *dp) |
Variables | |
Functional | LYPFunctional |
(c) Pawel Salek, pawsa@theochem.kth.se, oct 2001 Z. Rinkevicius modification for open-shell, general 5 variables formalism.
#define __CVERSION__ |
#define _XOPEN_SOURCE 600 |
#define _XOPEN_SOURCE_EXTENDED 1 |
static real lyp_energy | ( | const FunDensProp * | dp | ) | [static] |
The LYP formulas are based on Miehlich et al.
article (CPL 157, p. 200, 1989). The implementation works also for unrestricted case (which is more important than you think).
static void lyp_first | ( | FunFirstFuncDrv * | ds, | |
real | fac, | |||
const FunDensProp * | dp | |||
) | [static] |
static void lyp_fourth | ( | FunFourthFuncDrv * | ds, | |
real | fac, | |||
const FunDensProp * | dp | |||
) | [static] |
static int lyp_isgga | ( | void | ) | [static] |
static int lyp_read | ( | const char * | conf_line | ) | [static] |
static void lyp_second | ( | FunSecondFuncDrv * | ds, | |
real | fac, | |||
const FunDensProp * | dp | |||
) | [static] |
static void lyp_third | ( | FunThirdFuncDrv * | ds, | |
real | fac, | |||
const FunDensProp * | dp | |||
) | [static] |
Initial value:
{ "LYP", lyp_isgga, lyp_read, NULL, lyp_energy, lyp_first, lyp_second, lyp_third, lyp_fourth }