ergo
fun-kt.c File Reference

Implementation of KT functional and its derivatives. More...

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

Macros

#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 (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

◆ __CVERSION__

#define __CVERSION__

◆ FOURTH_ORDER_DERIVATIVES

#define FOURTH_ORDER_DERIVATIVES

Function Documentation

◆ kt_energy()

static real kt_energy ( const FunDensProp dens_prop)
static

◆ kt_first()

◆ kt_fourth()

◆ kt_isgga()

static int kt_isgga ( void  )
static

◆ kt_read()

static int kt_read ( const char *  conf_line)
static

References fun_set_hf_weight.

◆ kt_second()

◆ kt_third()

Variable Documentation

◆ DELTA

const real DELTA = 0.1
static

◆ KT_THRESHOLD

const real KT_THRESHOLD = 1e-14
static

◆ KTFunctional

Functional KTFunctional
Initial value:
= {
"KT",
NULL,
}
static void kt_third(FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-kt.c:211
static int kt_read(const char *conf_line)
Definition: fun-kt.c:85
static int kt_isgga(void)
Definition: fun-kt.c:53
static real kt_energy(const FunDensProp *dens_prop)
Definition: fun-kt.c:102
static void kt_first(FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-kt.c:125
static void kt_second(FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-kt.c:160
static void kt_fourth(FunFourthFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-kt.c:294

Referenced by kt1_read(), kt2_read(), and kt3_read().