ergo
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implementation of VWN functional and its derivatives. More...
Classes | |
struct | vwn_params |
Macros | |
#define | __CVERSION__ |
#define | VWN_ZERO 1e-35 |
Functions | |
static int | vwn_isgga (void) |
static int | vwn_read (const char *conf_line) |
static real | vwn3_energy (const FunDensProp *dp) |
static void | vwn3_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwn3_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwn3_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static real | vwn_energy (const FunDensProp *dp) |
static void | vwn_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwn_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwn_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwn_fourth (FunFourthFuncDrv *ds, real factor, const FunDensProp *dp) |
static real | vwni_energy (const FunDensProp *dp) |
static void | vwni_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwni_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwni_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static real | vwn3i_energy (const FunDensProp *dp) |
static void | vwn3i_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwn3i_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwn3i_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | vwn_en_pot (real *enpot, real rho, int order, const struct vwn_params *p) |
static real | par_energy (const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro) |
static void | par_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro) |
static void | par_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro) |
static void | par_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro) |
static real | spni_energy (const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro) |
static void | spni_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro) |
static void | spni_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp, const struct vwn_params *para, const struct vwn_params *ferro) |
Variables | |
Functional | VWN3Functional |
Functional | VWN5Functional |
Functional | VWNFunctional |
Functional | VWNIFunctional |
Functional | VWN3IFunctional |
static const struct vwn_params | vwn_paramagnetic = { -0.1049800, 0.0621814, 3.72744, 12.9352 } |
static const struct vwn_params | vwn_ferromagnetic = { -0.3250000, 0.0310907, 7.06042, 18.0578 } |
static const struct vwn_params | vwn_interp = { -0.0047584,-0.0337737, 1.13107, 13.0045 } |
static const struct vwn_params | vwn3_paramagnetic = { -0.4092860, 0.0621814, 13.0720, 42.7198 } |
static const struct vwn_params | vwn3_ferromagnetic = { -0.7432940, 0.0310907, 20.1231, 101.578 } |
static const real | SPINPOLF = 1.92366105093154 |
static const real | THREEFTHRD2 = 0.584822305543806 |
static const real | FOURTHREE = 1.333333333333333 |
implementation of VWN functional and its derivatives.
(c), Pawel Salek, pawsa, sep 2001, nov 2002 @the ochem .kth .se
#define __CVERSION__ |
#define VWN_ZERO 1e-35 |
Referenced by par_energy(), par_first(), par_third(), spni_energy(), and spni_first().
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References FABS, FOURTHREE, POW, FunDensProp_::rhoa, FunDensProp_::rhob, SPINPOLF, THREEFTHRD2, vwn_en_pot(), vwn_interp, and VWN_ZERO.
Referenced by vwn3_energy(), and vwn_energy().
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References FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, FABS, FOURTHREE, POW, FunDensProp_::rhoa, FunDensProp_::rhob, SPINPOLF, THREEFTHRD2, vwn_en_pot(), vwn_interp, and VWN_ZERO.
Referenced by vwn3_first(), and vwn_first().
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References FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, FOURTHREE, POW, FunDensProp_::rhoa, FunDensProp_::rhob, SPINPOLF, THREEFTHRD2, vwn_en_pot(), and vwn_interp.
Referenced by vwn3_second(), and vwn_second().
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References FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df1100, FunThirdFuncDrv::df1200, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df2100, FunThirdFuncDrv::df3000, FOURTHREE, POW, FunDensProp_::rhoa, FunDensProp_::rhob, SPINPOLF, THREEFTHRD2, vwn_en_pot(), vwn_interp, and VWN_ZERO.
Referenced by vwn3_third(), and vwn_third().
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References FABS, FOURTHREE, POW, FunDensProp_::rhoa, FunDensProp_::rhob, SPINPOLF, vwn_en_pot(), vwn_interp, and VWN_ZERO.
Referenced by vwn3i_energy(), and vwni_energy().
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References FunFirstFuncDrv::df0100, FunFirstFuncDrv::df1000, FOURTHREE, POW, FunDensProp_::rhoa, FunDensProp_::rhob, SPINPOLF, vwn_en_pot(), and VWN_ZERO.
Referenced by vwn3i_first(), and vwni_first().
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References FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1100, FunSecondFuncDrv::df2000, FOURTHREE, POW, FunDensProp_::rhoa, FunDensProp_::rhob, SPINPOLF, and vwn_en_pot().
Referenced by vwn3i_second(), and vwni_second().
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References par_energy(), vwn3_ferromagnetic, and vwn3_paramagnetic.
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References par_first(), vwn3_ferromagnetic, and vwn3_paramagnetic.
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References par_second(), vwn3_ferromagnetic, and vwn3_paramagnetic.
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References par_third(), vwn3_ferromagnetic, and vwn3_paramagnetic.
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References spni_energy(), vwn3_ferromagnetic, and vwn3_paramagnetic.
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References spni_first(), vwn3_ferromagnetic, and vwn3_paramagnetic.
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References spni_second(), vwn3_ferromagnetic, and vwn3_paramagnetic.
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References fun_printf.
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References vwn_params::A, ATAN, vwn_params::B, B, vwn_params::C, LOG, POW, SQRT, and vwn_params::X0.
Referenced by par_energy(), par_first(), par_second(), par_third(), spni_energy(), spni_first(), spni_second(), and vwn_fourth().
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References par_energy(), vwn_ferromagnetic, and vwn_paramagnetic.
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References par_first(), vwn_ferromagnetic, and vwn_paramagnetic.
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References FunFourthFuncDrv::df0100, FunFourthFuncDrv::df0200, FunFourthFuncDrv::df0300, FunFourthFuncDrv::df0400, FunFourthFuncDrv::df1000, FunFourthFuncDrv::df1100, FunFourthFuncDrv::df1200, FunFourthFuncDrv::df1300, FunFourthFuncDrv::df2000, FunFourthFuncDrv::df2100, FunFourthFuncDrv::df2200, FunFourthFuncDrv::df3000, FunFourthFuncDrv::df3100, FunFourthFuncDrv::df4000, FOURTHREE, POW, FunDensProp_::rhoa, FunDensProp_::rhob, SPINPOLF, THREEFTHRD2, vwn_en_pot(), vwn_ferromagnetic, vwn_interp, and vwn_paramagnetic.
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References fun_set_hf_weight.
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References par_second(), vwn_ferromagnetic, and vwn_paramagnetic.
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References par_third(), vwn_ferromagnetic, and vwn_paramagnetic.
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References spni_energy(), vwn_ferromagnetic, and vwn_paramagnetic.
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References spni_first(), vwn_ferromagnetic, and vwn_paramagnetic.
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References spni_second(), vwn_ferromagnetic, and vwn_paramagnetic.
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References fun_printf.
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Referenced by par_energy(), par_first(), par_second(), par_third(), spni_energy(), spni_first(), spni_second(), and vwn_fourth().
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Referenced by par_energy(), par_first(), par_second(), par_third(), spni_energy(), spni_first(), spni_second(), and vwn_fourth().
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Referenced by par_energy(), par_first(), par_second(), par_third(), and vwn_fourth().
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Referenced by vwn3_energy(), vwn3_first(), vwn3_second(), vwn3_third(), vwn3i_energy(), vwn3i_first(), and vwn3i_second().
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Referenced by vwn3_energy(), vwn3_first(), vwn3_second(), vwn3_third(), vwn3i_energy(), vwn3i_first(), and vwn3i_second().
Functional VWN3Functional |
Referenced by b3p86g_read(), and ldagauss_read().
Functional VWN3IFunctional |
Referenced by b3lypgauss_read().
Functional VWN5Functional |
Referenced by lda_fourth(), lda_second(), and lda_third().
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Referenced by vwn_energy(), vwn_first(), vwn_fourth(), vwn_second(), vwn_third(), vwni_energy(), vwni_first(), and vwni_second().
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Referenced by par_energy(), par_first(), par_second(), par_third(), spni_energy(), and vwn_fourth().
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Referenced by vwn_energy(), vwn_first(), vwn_fourth(), vwn_second(), vwn_third(), vwni_energy(), vwni_first(), and vwni_second().
Functional VWNFunctional |
Referenced by b3lyp_read(), b3p86_read(), b3pw91_read(), camb3lyp_read(), kt1_read(), kt2_read(), lb94_energy(), lb94_first(), lb94_second(), lb94_third(), lda_energy(), and lda_first().
Functional VWNIFunctional |