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