ergo
|
Partially automatically generated PZ81 functional. More...
Defines | |
#define | _XOPEN_SOURCE 600 |
#define | _XOPEN_SOURCE_EXTENDED 1 |
#define | __CVERSION__ |
Functions | |
static int | pz81_read (const char *conf_line) |
static real | pz81_energy (const FunDensProp *dp) |
static void | pz81_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static real | pz81a_energy (const FunDensProp *dp) |
static void | pz81a_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81a_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81a_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static real | pz81b_energy (const FunDensProp *dp) |
static void | pz81b_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81b_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pz81b_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
Variables | |
Functional | PZ81Functional |
static const real | Au = 0.0311 |
static const real | Bu = -0.048 |
static const real | Ap = 0.01555 |
static const real | Bp = -0.0269 |
static const real | gu = -0.1423 |
static const real | b1u = 1.0529 |
static const real | b2u = 0.3334 |
static const real | Cu = 0.0020 |
static const real | Du = -0.0116 |
static const real | gp = -0.0843 |
static const real | b1p = 1.3981 |
static const real | b2p = 0.2611 |
static const real | Cp = 0.0007 |
static const real | Dp = -0.0048 |
Partially automatically generated PZ81 functional.
Reference: J.P. Perdew and A. Zunger, Phys. Rev. B, 23, 5048 (1981). Implemented and tested by: Pawel Salek.
#define __CVERSION__ |
#define _XOPEN_SOURCE 600 |
#define _XOPEN_SOURCE_EXTENDED 1 |
static real pz81_energy | ( | const FunDensProp * | dp | ) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, pz81a_energy(), and pz81b_energy().
static void pz81_first | ( | FunFirstFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, pz81a_first(), and pz81b_first().
static int pz81_read | ( | const char * | conf_line | ) | [static] |
References fun_set_hf_weight.
static void pz81_second | ( | FunSecondFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, pz81a_second(), and pz81b_second().
static void pz81_third | ( | FunThirdFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, pz81a_third(), and pz81b_third().
static real pz81a_energy | ( | const FunDensProp * | dp | ) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, POW, b1u, b2u, gp, b1p, b2p, and gu.
Referenced by pz81_energy().
static void pz81a_first | ( | FunFirstFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, POW, b1u, b2u, gu, b1p, b2p, gp, FunFirstFuncDrv::df1000, and FunFirstFuncDrv::df0100.
Referenced by pz81_first().
static void pz81a_second | ( | FunSecondFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, POW, b1u, b2u, gu, b1p, b2p, gp, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df2000, FunSecondFuncDrv::df1100, and FunSecondFuncDrv::df0200.
Referenced by pz81_second().
static void pz81a_third | ( | FunThirdFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, POW, b1u, b2u, gu, b1p, b2p, gp, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df3000, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df1200, and FunThirdFuncDrv::df0300.
Referenced by pz81_third().
static real pz81b_energy | ( | const FunDensProp * | dp | ) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, POW, LOG, Bu, Bp, Au, Ap, Cu, Cp, Du, and Dp.
Referenced by pz81_energy().
static void pz81b_first | ( | FunFirstFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, POW, Du, LOG, Au, Cu, Bu, Bp, Ap, Cp, Dp, FunFirstFuncDrv::df1000, and FunFirstFuncDrv::df0100.
Referenced by pz81_first().
static void pz81b_second | ( | FunSecondFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, POW, Du, LOG, Au, Cu, Bu, Bp, Ap, Cp, Dp, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df2000, FunSecondFuncDrv::df1100, and FunSecondFuncDrv::df0200.
Referenced by pz81_second().
static void pz81b_third | ( | FunThirdFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dp | ||
) | [static] |
References FunDensProp_::rhoa, FunDensProp_::rhob, POW, Du, LOG, Au, Cu, Bu, Bp, Ap, Cp, Dp, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df3000, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df1200, and FunThirdFuncDrv::df0300.
Referenced by pz81_third().
Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
Referenced by pz81b_energy(), pz81b_first(), pz81b_second(), and pz81b_third().
Referenced by pz81a_energy(), pz81a_first(), pz81a_second(), and pz81a_third().
{ "PZ81", fun_false, pz81_read, NULL, pz81_energy, pz81_first, pz81_second, pz81_third }
Referenced by bp86_read().