#include <correlationfactor.h>
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double | a_param () const |
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double | eprec_param () const |
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double | S (const double &r, const double &Z) const |
| the nuclear correlation factor
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coord_3d | Sp (const coord_3d &vr1A, const double &Z) const |
| radial part first derivative of the nuclear correlation factor
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double | Spp_div_S (const double &r, const double &Z) const |
| second derivative of the nuclear correlation factor
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double | Sr_div_S (const double &r, const double &Z) const |
| first derivative of the correlation factor wrt (r-R_A)
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double | Srr_div_S (const double &r, const double &Z) const |
| second derivative of the correlation factor wrt (r-R_A)
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double | Srrr_div_S (const double &r, const double &Z) const |
| third derivative of the correlation factor wrt (r-R_A)
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double | U2X_spherical (const double &r, const double &Z, const double &rcut) const |
| derivative of the U2 potential wrt X (scalar part)
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double | a |
| the length scale parameter
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double | a0 |
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double | a1 |
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double | a2 |
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double | a3 |
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double | a4 |
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double | eprec_ |
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enum | corrfactype {
None
, GradientalGaussSlater
, GaussSlater
, LinearSlater
,
Polynomial
, Slater
, poly4erfc
, Two
,
Adhoc
} |
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typedef std::shared_ptr< FunctionFunctorInterface< double, 3 > > | functorT |
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std::vector< real_function_3d > | U1_function |
| the three components of the U1 potential
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real_function_3d | U2_function |
| the purely local U2 potential, having absorbed the nuclear pot V_nuc
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◆ poly4erfc()
madness::poly4erfc::poly4erfc |
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World & |
world, |
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const Molecule & |
mol, |
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const double |
aa |
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) |
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inline |
◆ a_param()
double madness::poly4erfc::a_param |
( |
| ) |
const |
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inlineprivate |
◆ eprec_param()
double madness::poly4erfc::eprec_param |
( |
| ) |
const |
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inlineprivate |
◆ S()
double madness::poly4erfc::S |
( |
const double & |
r, |
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const double & |
Z |
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) |
| const |
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inlineprivatevirtual |
◆ Sp()
coord_3d madness::poly4erfc::Sp |
( |
const coord_3d & |
vr1A, |
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const double & |
Z |
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) |
| const |
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inlineprivatevirtual |
◆ Spp_div_S()
double madness::poly4erfc::Spp_div_S |
( |
const double & |
r, |
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const double & |
Z |
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) |
| const |
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inlineprivatevirtual |
◆ Sr_div_S()
double madness::poly4erfc::Sr_div_S |
( |
const double & |
r, |
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const double & |
Z |
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) |
| const |
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inlineprivatevirtual |
◆ Srr_div_S()
double madness::poly4erfc::Srr_div_S |
( |
const double & |
r, |
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const double & |
Z |
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) |
| const |
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inlineprivatevirtual |
◆ Srrr_div_S()
double madness::poly4erfc::Srrr_div_S |
( |
const double & |
r, |
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const double & |
Z |
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) |
| const |
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inlineprivatevirtual |
◆ type()
◆ U2X_spherical()
double madness::poly4erfc::U2X_spherical |
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const double & |
r, |
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const double & |
Z, |
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const double & |
rcut |
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) |
| const |
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inlineprivatevirtual |
double madness::poly4erfc::a |
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private |
the length scale parameter
◆ a0
double madness::poly4erfc::a0 |
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private |
◆ a1
double madness::poly4erfc::a1 |
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private |
◆ a2
double madness::poly4erfc::a2 |
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private |
◆ a3
double madness::poly4erfc::a3 |
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private |
◆ a4
double madness::poly4erfc::a4 |
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private |
◆ eprec_
double madness::poly4erfc::eprec_ |
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private |
The documentation for this class was generated from the following file: