fun-optx.c File Reference

Implementation of OPTX exchange 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 optx_isgga (void)
static int optx_read (const char *conf_line)
static real optx_energy (const FunDensProp *dens_prop)
static void optx_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
static void optx_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
static void optx_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)

Variables

Functional OPTXFunctional
static const real OPTX_THRESHOLD = 1e-14
static const real GAMMA = 0.006


Detailed Description

Implementation of OPTX exchange functional and its derivatives.

#### this is just the gradient corrected term for KT3 functional#### Reference: N.C. Handy and A.J. Cohen, Mol. Phys., 99, 403 (2001). Keal, Tozer, in press (2004). implemented by Dave Wilson (davidwi@kjemi.uio.no) NOTE: this file may seem unnecessarily complex but the structure does pay off when implementing multiple functionals depending on different parameters.


Define Documentation

#define __CVERSION__

#define _XOPEN_SOURCE   600

#define _XOPEN_SOURCE_EXTENDED   1


Function Documentation

static real optx_energy ( const FunDensProp dens_prop  )  [static]

static void optx_first ( FunFirstFuncDrv ds,
real  factor,
const FunDensProp dens_prop 
) [static]

static int optx_isgga ( void   )  [static]

static int optx_read ( const char *  conf_line  )  [static]

static void optx_second ( FunSecondFuncDrv ds,
real  factor,
const FunDensProp dens_prop 
) [static]

static void optx_third ( FunThirdFuncDrv ds,
real  factor,
const FunDensProp dens_prop 
) [static]


Variable Documentation

const real GAMMA = 0.006 [static]

const real OPTX_THRESHOLD = 1e-14 [static]

Functional OPTXFunctional

Initial value:


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