ergo
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Implementation of Slater functional and its derivatives . More...
Defines | |
#define | _XOPEN_SOURCE 600 |
#define | _XOPEN_SOURCE_EXTENDED 1 |
#define | __CVERSION__ |
Functions | |
static int | slater_isgga (void) |
static int | slater_read (const char *conf_line) |
static real | slater_energy (const FunDensProp *dp) |
static void | slater_first (FunFirstFuncDrv *ds, real fac, const FunDensProp *) |
static void | slater_second (FunSecondFuncDrv *ds, real fac, const FunDensProp *) |
static void | slater_third (FunThirdFuncDrv *ds, real fac, const FunDensProp *) |
static void | slater_fourth (FunFourthFuncDrv *ds, real fac, const FunDensProp *) |
Variables | |
Functional | SlaterFunctional |
static const real | SLATER_THRESHOLD = 1e-20 |
Implementation of Slater functional and its derivatives .
(c), Pawel Salek, pawsa@theochem.kth.se, aug 2001 Z. Rinkevicius adapted for open shell systems: energy, first derivatives. NOTE: this file may seem unnecessarily complex but the structure really pays off when implementing multiple functionals depending on different parameters.
#define __CVERSION__ |
#define _XOPEN_SOURCE 600 |
#define _XOPEN_SOURCE_EXTENDED 1 |
static real slater_energy | ( | const FunDensProp * | dp | ) | [static] |
References POW, FunDensProp_::rhoa, SLATER_THRESHOLD, and FunDensProp_::rhob.
static void slater_first | ( | FunFirstFuncDrv * | ds, |
real | fac, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, SLATER_THRESHOLD, FunFirstFuncDrv::df1000, POW, FunDensProp_::rhob, and FunFirstFuncDrv::df0100.
static void slater_fourth | ( | FunFourthFuncDrv * | ds, |
real | fac, | ||
const FunDensProp * | dp | ||
) | [static] |
References POW, drv3_clear(), slater_third(), FunFourthFuncDrv::df1000, FunThirdFuncDrv::df1000, FunFourthFuncDrv::df2000, FunThirdFuncDrv::df2000, FunFourthFuncDrv::df3000, FunThirdFuncDrv::df3000, FunFourthFuncDrv::df0100, FunThirdFuncDrv::df0100, FunFourthFuncDrv::df0200, FunThirdFuncDrv::df0200, FunFourthFuncDrv::df0300, FunThirdFuncDrv::df0300, FunDensProp_::rhoa, SLATER_THRESHOLD, FunFourthFuncDrv::df4000, FunDensProp_::rhob, and FunFourthFuncDrv::df0400.
static int slater_isgga | ( | void | ) | [static] |
static int slater_read | ( | const char * | conf_line | ) | [static] |
References fun_set_hf_weight.
static void slater_second | ( | FunSecondFuncDrv * | ds, |
real | fac, | ||
const FunDensProp * | dp | ||
) | [static] |
static void slater_third | ( | FunThirdFuncDrv * | ds, |
real | fac, | ||
const FunDensProp * | dp | ||
) | [static] |
const real SLATER_THRESHOLD = 1e-20 [static] |
Referenced by slater_energy(), slater_first(), slater_second(), slater_third(), and slater_fourth().
{ "Slater", slater_isgga, slater_read, NULL, slater_energy, slater_first, slater_second, slater_third, slater_fourth }
Referenced by camb3lyp_read(), xalpha_read(), lda_energy(), lda_first(), lda_second(), lda_third(), lda_fourth(), ldagauss_read(), blyp_read(), b3lyp_read(), b3lypgauss_read(), b3pw91_read(), bhandh_read(), bhandhlyp_read(), bp86_read(), b3p86_read(), b3p86g_read(), bpw91_read(), kt1_read(), kt2_read(), kt3_read(), olyp_read(), lb94_energy(), lb94_first(), lb94_second(), and lb94_third().