ergo
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Implementation of LYP functional and its derivatives. More...
Defines | |
#define | _XOPEN_SOURCE 600 |
#define | _XOPEN_SOURCE_EXTENDED 1 |
#define | __CVERSION__ |
Functions | |
static int | lyp_isgga (void) |
static int | lyp_read (const char *conf_line) |
static real | lyp_energy (const FunDensProp *dp) |
The LYP formulas are based on Miehlich et al. | |
static void | lyp_first (FunFirstFuncDrv *ds, real fac, const FunDensProp *dp) |
static void | lyp_second (FunSecondFuncDrv *ds, real fac, const FunDensProp *dp) |
static void | lyp_third (FunThirdFuncDrv *ds, real fac, const FunDensProp *dp) |
static void | lyp_fourth (FunFourthFuncDrv *ds, real fac, const FunDensProp *dp) |
Variables | |
Functional | LYPFunctional |
Implementation of LYP functional and its derivatives.
(c) Pawel Salek, pawsa@theochem.kth.se, oct 2001 Z. Rinkevicius modification for open-shell, general 5 variables formalism.
#define __CVERSION__ |
#define _XOPEN_SOURCE 600 |
#define _XOPEN_SOURCE_EXTENDED 1 |
static real lyp_energy | ( | const FunDensProp * | dp | ) | [static] |
The LYP formulas are based on Miehlich et al.
article (CPL 157, p. 200, 1989). The implementation works also for unrestricted case (which is more important than you think).
References A, B, POW, FunDensProp_::rhoa, FunDensProp_::rhob, FunDensProp_::grada, FunDensProp_::gradb, FunDensProp_::gradab, and EXP.
static void lyp_first | ( | FunFirstFuncDrv * | ds, |
real | fac, | ||
const FunDensProp * | dp | ||
) | [static] |
static void lyp_fourth | ( | FunFourthFuncDrv * | ds, |
real | fac, | ||
const FunDensProp * | dp | ||
) | [static] |
References POW, drv3_clear(), Functional_::third, FunFourthFuncDrv::df1000, FunThirdFuncDrv::df1000, FunFourthFuncDrv::df0100, FunThirdFuncDrv::df0100, FunFourthFuncDrv::df0010, FunThirdFuncDrv::df0010, FunFourthFuncDrv::df0001, FunThirdFuncDrv::df0001, FunFourthFuncDrv::df00001, FunThirdFuncDrv::df00001, FunFourthFuncDrv::df2000, FunThirdFuncDrv::df2000, FunFourthFuncDrv::df0200, FunThirdFuncDrv::df0200, FunFourthFuncDrv::df0020, FunThirdFuncDrv::df0020, FunFourthFuncDrv::df0002, FunThirdFuncDrv::df0002, FunFourthFuncDrv::df1100, FunThirdFuncDrv::df1100, FunFourthFuncDrv::df1010, FunThirdFuncDrv::df1010, FunFourthFuncDrv::df1001, FunThirdFuncDrv::df1001, FunFourthFuncDrv::df0101, FunThirdFuncDrv::df0101, FunFourthFuncDrv::df0110, FunThirdFuncDrv::df0110, FunFourthFuncDrv::df10001, FunThirdFuncDrv::df10001, FunFourthFuncDrv::df01001, FunThirdFuncDrv::df01001, FunFourthFuncDrv::df3000, FunThirdFuncDrv::df3000, FunFourthFuncDrv::df0300, FunThirdFuncDrv::df0300, FunFourthFuncDrv::df2100, FunThirdFuncDrv::df2100, FunFourthFuncDrv::df1200, FunThirdFuncDrv::df1200, FunFourthFuncDrv::df2010, FunThirdFuncDrv::df2010, FunFourthFuncDrv::df2001, FunThirdFuncDrv::df2001, FunFourthFuncDrv::df0201, FunThirdFuncDrv::df0201, FunFourthFuncDrv::df0210, FunThirdFuncDrv::df0210, FunFourthFuncDrv::df1020, FunThirdFuncDrv::df1020, FunFourthFuncDrv::df0102, FunThirdFuncDrv::df0102, FunFourthFuncDrv::df1002, FunThirdFuncDrv::df1002, FunFourthFuncDrv::df0120, FunThirdFuncDrv::df0120, FunFourthFuncDrv::df1110, FunThirdFuncDrv::df1110, FunFourthFuncDrv::df1101, FunThirdFuncDrv::df1101, FunFourthFuncDrv::df20001, FunThirdFuncDrv::df20001, FunFourthFuncDrv::df02001, FunThirdFuncDrv::df02001, FunFourthFuncDrv::df11001, FunThirdFuncDrv::df11001, FunDensProp_::rhoa, FunDensProp_::rhob, FunDensProp_::grada, FunDensProp_::gradb, FunDensProp_::gradab, EXP, FunFourthFuncDrv::df4000, FunFourthFuncDrv::df3100, FunFourthFuncDrv::df2200, FunFourthFuncDrv::df1300, FunFourthFuncDrv::df0400, FunFourthFuncDrv::df3010, FunFourthFuncDrv::df3001, FunFourthFuncDrv::df30001, FunFourthFuncDrv::df2110, FunFourthFuncDrv::df2101, FunFourthFuncDrv::df21001, FunFourthFuncDrv::df2020, FunFourthFuncDrv::df2002, FunFourthFuncDrv::df1210, FunFourthFuncDrv::df1201, FunFourthFuncDrv::df12001, FunFourthFuncDrv::df1120, FunFourthFuncDrv::df1102, FunFourthFuncDrv::df0310, FunFourthFuncDrv::df0301, FunFourthFuncDrv::df03001, FunFourthFuncDrv::df0220, and FunFourthFuncDrv::df0202.
static int lyp_isgga | ( | void | ) | [static] |
static int lyp_read | ( | const char * | conf_line | ) | [static] |
References fun_set_hf_weight.
static void lyp_second | ( | FunSecondFuncDrv * | ds, |
real | fac, | ||
const FunDensProp * | dp | ||
) | [static] |
References A, B, POW, FunDensProp_::rhoa, FunDensProp_::rhob, FunDensProp_::grada, FunDensProp_::gradb, EXP, FunDensProp_::gradab, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0001, FunSecondFuncDrv::df00001, FunSecondFuncDrv::df2000, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0110, FunSecondFuncDrv::df10001, and FunSecondFuncDrv::df01001.
static void lyp_third | ( | FunThirdFuncDrv * | ds, |
real | fac, | ||
const FunDensProp * | dp | ||
) | [static] |
References A, B, POW, FunDensProp_::rhoa, FunDensProp_::rhob, FunDensProp_::grada, FunDensProp_::gradb, EXP, FunDensProp_::gradab, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df0001, FunThirdFuncDrv::df00001, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df1001, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0110, FunThirdFuncDrv::df10001, FunThirdFuncDrv::df01001, FunThirdFuncDrv::df3000, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df1200, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df2001, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0210, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df1002, FunThirdFuncDrv::df0120, FunThirdFuncDrv::df1110, FunThirdFuncDrv::df1101, FunThirdFuncDrv::df20001, FunThirdFuncDrv::df02001, and FunThirdFuncDrv::df11001.
{ "LYP", lyp_isgga, lyp_read, NULL, lyp_energy, lyp_first, lyp_second, lyp_third, lyp_fourth }
Referenced by camb3lyp_read(), blyp_read(), b3lyp_read(), b3lypgauss_read(), bhandh_read(), bhandhlyp_read(), kt3_read(), and olyp_read().