fun-lyp.c File Reference

Implementation of LYP functional and its derivatives. More...

#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

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Detailed Description

Implementation of LYP functional and its derivatives.

(c) Pawel Salek, pawsa@theochem.kth.se, oct 2001 Z. Rinkevicius modification for open-shell, general 5 variables formalism.

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Define Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

#define _XOPEN_SOURCE_EXTENDED   1

---

Function Documentation

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]

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Variable Documentation

Functional LYPFunctional

Initial value:

 {
    "LYP",      
    lyp_isgga,  
    lyp_read,   
    NULL, 
    lyp_energy, 
    lyp_first,
    lyp_second,
    lyp_third,
    lyp_fourth
}

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