source/dft/fun-lyp.c File Reference

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

#include <math.h>
#include <stddef.h>
#include "functionals.h"

Defines
#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__

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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).

References A, B, EXP, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

static void lyp_first	(	FunFirstFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

References A, B, FunFirstFuncDrv::df00001, FunFirstFuncDrv::df0001, FunFirstFuncDrv::df0010, FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, EXP, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

static void lyp_fourth	(	FunFourthFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

References FunThirdFuncDrv::df00001, FunFourthFuncDrv::df00001, FunThirdFuncDrv::df0001, FunFourthFuncDrv::df0001, FunThirdFuncDrv::df0002, FunFourthFuncDrv::df0002, FunThirdFuncDrv::df0010, FunFourthFuncDrv::df0010, FunThirdFuncDrv::df0020, FunFourthFuncDrv::df0020, FunThirdFuncDrv::df0100, FunFourthFuncDrv::df0100, FunThirdFuncDrv::df01001, FunFourthFuncDrv::df01001, FunThirdFuncDrv::df0101, FunFourthFuncDrv::df0101, FunThirdFuncDrv::df0102, FunFourthFuncDrv::df0102, FunThirdFuncDrv::df0110, FunFourthFuncDrv::df0110, FunThirdFuncDrv::df0120, FunFourthFuncDrv::df0120, FunThirdFuncDrv::df0200, FunFourthFuncDrv::df0200, FunThirdFuncDrv::df02001, FunFourthFuncDrv::df02001, FunThirdFuncDrv::df0201, FunFourthFuncDrv::df0201, FunFourthFuncDrv::df0202, FunThirdFuncDrv::df0210, FunFourthFuncDrv::df0210, FunFourthFuncDrv::df0220, FunThirdFuncDrv::df0300, FunFourthFuncDrv::df0300, FunFourthFuncDrv::df03001, FunFourthFuncDrv::df0301, FunFourthFuncDrv::df0310, FunFourthFuncDrv::df0400, FunThirdFuncDrv::df1000, FunFourthFuncDrv::df1000, FunThirdFuncDrv::df10001, FunFourthFuncDrv::df10001, FunThirdFuncDrv::df1001, FunFourthFuncDrv::df1001, FunThirdFuncDrv::df1002, FunFourthFuncDrv::df1002, FunThirdFuncDrv::df1010, FunFourthFuncDrv::df1010, FunThirdFuncDrv::df1020, FunFourthFuncDrv::df1020, FunThirdFuncDrv::df1100, FunFourthFuncDrv::df1100, FunThirdFuncDrv::df11001, FunFourthFuncDrv::df11001, FunThirdFuncDrv::df1101, FunFourthFuncDrv::df1101, FunFourthFuncDrv::df1102, FunThirdFuncDrv::df1110, FunFourthFuncDrv::df1110, FunFourthFuncDrv::df1120, FunThirdFuncDrv::df1200, FunFourthFuncDrv::df1200, FunFourthFuncDrv::df12001, FunFourthFuncDrv::df1201, FunFourthFuncDrv::df1210, FunFourthFuncDrv::df1300, FunThirdFuncDrv::df2000, FunFourthFuncDrv::df2000, FunThirdFuncDrv::df20001, FunFourthFuncDrv::df20001, FunThirdFuncDrv::df2001, FunFourthFuncDrv::df2001, FunFourthFuncDrv::df2002, FunThirdFuncDrv::df2010, FunFourthFuncDrv::df2010, FunFourthFuncDrv::df2020, FunThirdFuncDrv::df2100, FunFourthFuncDrv::df2100, FunFourthFuncDrv::df21001, FunFourthFuncDrv::df2101, FunFourthFuncDrv::df2110, FunFourthFuncDrv::df2200, FunThirdFuncDrv::df3000, FunFourthFuncDrv::df3000, FunFourthFuncDrv::df30001, FunFourthFuncDrv::df3001, FunFourthFuncDrv::df3010, FunFourthFuncDrv::df3100, FunFourthFuncDrv::df4000, drv3_clear(), EXP, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, FunDensProp_::rhob, and Functional_::third.

static int lyp_isgga

(

void

)

[static]

static int lyp_read

(

const char *

conf_line

)

[static]

References fun_set_hf_weight.

static void lyp_second	(	FunSecondFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

References A, B, FunSecondFuncDrv::df00001, FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df01001, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0110, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df10001, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, EXP, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

static void lyp_third	(	FunThirdFuncDrv *	ds,
		real	fac,
		const FunDensProp *	dp
	)			[static]

References A, B, FunThirdFuncDrv::df00001, FunThirdFuncDrv::df0001, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df01001, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0110, FunThirdFuncDrv::df0120, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df02001, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0210, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df10001, FunThirdFuncDrv::df1001, FunThirdFuncDrv::df1002, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df11001, FunThirdFuncDrv::df1101, FunThirdFuncDrv::df1110, FunThirdFuncDrv::df1200, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df20001, FunThirdFuncDrv::df2001, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df3000, EXP, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

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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
}

Referenced by b3lyp_read(), b3lypgauss_read(), bhandh_read(), bhandhlyp_read(), blyp_read(), camb3lyp_read(), kt3_read(), and olyp_read().