fun-kt.c File Reference

Implementation of KT 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 FOURTH_ORDER_DERIVATIVES
#define __CVERSION__

Functions

static int kt_isgga (void)
static int kt_read (const char *conf_line)
static real kt_energy (const FunDensProp *dens_prop)
static void kt_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
static void kt_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
static void kt_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
static void kt_fourth (FunFourthFuncDrv *ds, real factor, const FunDensProp *dens_prop)

Variables

Functional KTFunctional
static const real KT_THRESHOLD = 1e-14
static const real DELTA = 0.1


Detailed Description

Implementation of KT functional and its derivatives.

Or exactly: KT GGA correction to the functional for KT1,KT2 total functional energy is E_LDA+E_KT). Reference: Keal, Tozer, J. Chem. Phys., 119, 3015 (2003). GAMMA is included in the KTx definition in fun-gga.c 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

#define FOURTH_ORDER_DERIVATIVES


Function Documentation

static real kt_energy ( const FunDensProp dens_prop  )  [static]

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

static void kt_fourth ( FunFourthFuncDrv ds,
real  factor,
const FunDensProp dens_prop 
) [static]

static int kt_isgga ( void   )  [static]

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

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

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


Variable Documentation

const real DELTA = 0.1 [static]

const real KT_THRESHOLD = 1e-14 [static]

Functional KTFunctional

Initial value:


Generated on Wed Nov 21 09:32:02 2012 for ergo by  doxygen 1.4.7