ergo
fun-optx.c File Reference

Implementation of OPTX exchange functional and its derivatives. More...

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

Macros

#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 (david.nosp@m.wi@k.nosp@m.jemi..nosp@m.uio..nosp@m.no) NOTE: this file may seem unnecessarily complex but the structure does pay off when implementing multiple functionals depending on different parameters.

Macro Definition Documentation

#define __CVERSION__
#define _XOPEN_SOURCE   600
#define _XOPEN_SOURCE_EXTENDED   1

Function Documentation

static real optx_energy ( const FunDensProp dens_prop)
static
static int optx_isgga ( void  )
static
static int optx_read ( const char *  conf_line)
static

References fun_set_hf_weight.

Variable Documentation

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

Referenced by kt3_read(), and olyp_read().