Implementation of OPTX exchange functional and its derivatives. More...
#include <math.h>
#include <stddef.h>
#include "functionals.h"
Defines | |
#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 |
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 __CVERSION__ |
static real optx_energy | ( | const FunDensProp * | dens_prop | ) | [static] |
References GAMMA, FunDensProp_::grada, FunDensProp_::gradb, OPTX_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
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] |
References fun_set_hf_weight.
static void optx_second | ( | FunSecondFuncDrv * | ds, | |
real | factor, | |||
const FunDensProp * | dens_prop | |||
) | [static] |
References FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df2000, GAMMA, FunDensProp_::grada, FunDensProp_::gradb, OPTX_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
static void optx_third | ( | FunThirdFuncDrv * | ds, | |
real | factor, | |||
const FunDensProp * | dens_prop | |||
) | [static] |
References FunThirdFuncDrv::df0001, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df0003, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df0030, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df3000, GAMMA, FunDensProp_::grada, FunDensProp_::gradb, OPTX_THRESHOLD, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
Referenced by optx_energy(), optx_first(), optx_second(), and optx_third().
const real OPTX_THRESHOLD = 1e-14 [static] |
Referenced by optx_energy(), optx_first(), optx_second(), and optx_third().
{ "OPTX", optx_isgga, optx_read, NULL, optx_energy, optx_first, optx_second, optx_third }
Referenced by kt3_read(), and olyp_read().