#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 |
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 __CVERSION__ |
#define _XOPEN_SOURCE 600 |
#define _XOPEN_SOURCE_EXTENDED 1 |
#define FOURTH_ORDER_DERIVATIVES |
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] |
const real KT_THRESHOLD = 1e-14 [static] |