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LB94 implementation. More...
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#define | __CVERSION__ |
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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 | 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__ |
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References Functional_::func, SlaterFunctional, and VWNFunctional.
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References fun_set_hf_weight.
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References FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0110, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df10001, FunSecondFuncDrv::df1001, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, FunDensProp_::grada, FunDensProp_::gradab, FunDensProp_::gradb, POW, FunDensProp_::rhoa, FunDensProp_::rhob, Functional_::second, SlaterFunctional, and VWNFunctional.
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References SlaterFunctional, Functional_::third, and VWNFunctional.
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Referenced by lb94_first().
Functional LB94Functional |