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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

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.


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).

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

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

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

static int lyp_isgga ( void  ) [static]
static int lyp_read ( const char *  conf_line) [static]

References fun_set_hf_weight.


Variable Documentation