A nuclear correlation factor class. More...
#include <correlationfactor.h>
Public Member Functions | |
| LinearSlater (World &world, const Molecule &mol, const double a) | |
| ctor More... | |
| corrfactype | type () const |
 Public Member Functions inherited from madness::NuclearCorrelationFactor | |
| NuclearCorrelationFactor (World &world, const Molecule &mol) | |
| ctor More... | |
| virtual | ~NuclearCorrelationFactor () |
| virtual destructor More... | |
| virtual real_function_3d | apply_U (const real_function_3d &rhs) const |
| apply the regularized potential U_nuc on a given function rhs More... | |
| coord_3d | dsmoothed_unitvec (const coord_3d &xyz, const int axis, double smoothing=0.0) const |
| derivative of smoothed unit vector wrt the electronic coordinate More... | |
| virtual real_function_3d | function () const |
| return the nuclear correlation factor More... | |
| void | initialize (const double vtol1) |
| initialize the regularized potentials U1 and U2 More... | |
| virtual real_function_3d | inverse () const |
| return the inverse nuclear correlation factor More... | |
| coord_3d | smoothed_unitvec (const coord_3d &xyz, double smoothing=0.0) const |
| smoothed unit vector for the computation of the U1 potential More... | |
| virtual real_function_3d | square () const |
| return the square of the nuclear correlation factor More... | |
| virtual real_function_3d | square_times_V_derivative (const int iatom, const int axis) const |
| virtual const real_function_3d | U1 (const int axis) const |
| return the U1 term of the correlation function More... | |
| std::vector< real_function_3d > | U1vec () const |
| return the U1 functions in a vector More... | |
| virtual const real_function_3d | U2 () const |
| return the U2 term of the correlation function More... | |
| virtual double | U2X_spherical (const double &r, const double &Z, const double &rcut) const |
| derivative of the U2 potential wrt nuclear coordinate X (spherical part) More... | |
Private Member Functions | |
| double | a_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 |
| double | Srr_div_S (const double &r, const double &Z) const |
| double | Srrr_div_S (const double &r, const double &Z) const |
Private Attributes | |
| double | a_ |
| the length scale parameter a More... | |
Additional Inherited Members | |
| Public Types inherited from madness::NuclearCorrelationFactor | |
| enum | corrfactype { None , GradientalGaussSlater , GaussSlater , LinearSlater , Polynomial , Slater , poly4erfc , Two , Adhoc } |
| typedef std::shared_ptr< FunctionFunctorInterface< double, 3 > > | functorT |
| Protected Attributes inherited from madness::NuclearCorrelationFactor | |
| 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... | |
Detailed Description
A nuclear correlation factor class.
The nuclear correlation factor is given by [f R = \prod S_A ; S_A= -Z_A r_{1A} exp(-Z_A r_{1A}) + 1 ]f
Constructor & Destructor Documentation
◆ LinearSlater()
ctor
- Parameters
-
[in] world the world [in] mol molecule with the sites of the nuclei
References a, madness::Molecule::get_eprec(), madness::print(), madness::World::rank(), and madness::NuclearCorrelationFactor::world.
Member Function Documentation
◆ a_param()
|
inlineprivate |
◆ S()
|
inlineprivatevirtual |
◆ Sp()
|
inlineprivatevirtual |
radial part first derivative of the nuclear correlation factor
Implements madness::NuclearCorrelationFactor.
References b, madness::NuclearCorrelationFactor::smoothed_unitvec(), and Z.
◆ Spp_div_S()
|
inlineprivatevirtual |
second derivative of the nuclear correlation factor
-1/2 S"/S - Z/r
Implements madness::NuclearCorrelationFactor.
◆ Sr_div_S()
|
inlineprivatevirtual |
first derivative of the NCF with respect to the relative distance rho
![\[ \frac{\partial S(\rho)}{\partial \rho} \frac{1}{S(\rho)} \]](form_260.png)
where the distance of the electron to the nucleus A is given by
![\[ \rho = |\vec r - \vec R_A | \]](form_261.png)
Implements madness::NuclearCorrelationFactor.
◆ Srr_div_S()
|
inlineprivatevirtual |
second derivative of the NCF with respect to the relative distance rho
![\[ \frac{\partial^2 S(\rho)}{\partial \rho^2} \frac{1}{S(\rho)} \]](form_262.png)
where the distance of the electron to the nucleus A is given by
Implements madness::NuclearCorrelationFactor.
◆ Srrr_div_S()
|
inlineprivatevirtual |
third derivative of the NCF with respect to the relative distance rho
![\[ \frac{\partial^3 S(\rho)}{\partial \rho^3} \frac{1}{S(\rho)} \]](form_263.png)
where the distance of the electron to the nucleus A is given by
Implements madness::NuclearCorrelationFactor.
◆ type()
|
inlinevirtual |
Implements madness::NuclearCorrelationFactor.
References madness::NuclearCorrelationFactor::LinearSlater.
Member Data Documentation
◆ a_
|
private |
the length scale parameter a
The documentation for this class was generated from the following file:
