ergo
|
LB94 implementation. More...
Defines | |
#define | _XOPEN_SOURCE 600 |
#define | __CVERSION__ |
Functions | |
static int | lb94_isgga (void) |
static int | lb94_read (const char *conf_line) |
static real | lb94_energy (const FunDensProp *dens_prop) |
static void | lb94_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
static void | lb94_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
static void | lb94_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop) |
Variables | |
Functional | LB94Functional |
static const real | LB94_THRESHOLD = 1e-14 |
static const real | BETA = 0.05 |
LB94 implementation.
Implementation of Exchange-correlation potential with correct asymptotic behavior by R. van Leeuwen and E. J. Baerends:
[ van Leeuwen and EJ Baerends, Phys Rev A 49, 2421 (1994)] See also comments in Gisbergen et al, JCP 105(8) 3142.
(c) P. Salek, oct 2003 - the working implementation.
#define __CVERSION__ |
#define _XOPEN_SOURCE 600 |
static real lb94_energy | ( | const FunDensProp * | dens_prop | ) | [static] |
References SlaterFunctional, Functional_::func, and VWNFunctional.
static void lb94_first | ( | FunFirstFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dens_prop | ||
) | [static] |
static int lb94_isgga | ( | void | ) | [static] |
static int lb94_read | ( | const char * | conf_line | ) | [static] |
References fun_set_hf_weight.
static void lb94_second | ( | FunSecondFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dens_prop | ||
) | [static] |
References POW, FunDensProp_::gradb, FunDensProp_::gradab, FunDensProp_::grada, FunDensProp_::rhob, FunDensProp_::rhoa, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df2000, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df10001, FunSecondFuncDrv::df0110, FunSecondFuncDrv::df0101, SlaterFunctional, Functional_::second, and VWNFunctional.
static void lb94_third | ( | FunThirdFuncDrv * | ds, |
real | factor, | ||
const FunDensProp * | dens_prop | ||
) | [static] |
References SlaterFunctional, Functional_::third, and VWNFunctional.
Referenced by lb94_first().
const real LB94_THRESHOLD = 1e-14 [static] |
{"LB94", lb94_isgga, lb94_read, NULL, lb94_energy, lb94_first, lb94_second, lb94_third }