SIRIUS 7.5.0
Electronic structure library and applications
Public Member Functions | Private Member Functions | Private Attributes | List of all members
sirius::Enu_finder Class Reference

Inherits sirius::Radial_solver.

Public Member Functions

 Enu_finder (relativity_t rel__, int zn__, int n__, int l__, Radial_grid< double > const &radial_grid__, std::vector< double > const &v__, double enu_start__)
 Constructor. More...
 
double enu () const
 
double ebot () const
 
double etop () const
 
- Public Member Functions inherited from sirius::Radial_solver
 Radial_solver (int zn__, std::vector< double > const &v__, Radial_grid< double > const &radial_grid__)
 
std::tuple< int, std::vector< double >, std::vector< double >, std::vector< double >, std::vector< double > > solve (relativity_t rel__, int dme__, int l__, int k__, double enu__) const
 
int solve (relativity_t rel__, int dme__, int l__, double enu__, std::vector< double > &p__, std::vector< double > &rdudr__, std::array< double, 2 > &uderiv__) const
 Integrates the radial equation for a given energy and finds the m-th energy derivative of the radial solution. More...
 
int num_points () const
 
int zn () const
 
double radial_grid (int i__) const
 
Radial_grid< double > const & radial_grid () const
 

Private Member Functions

void find_enu (relativity_t rel__, double enu_start__)
 

Private Attributes

int n_
 
int l_
 
double enu_
 
double etop_
 
double ebot_
 

Additional Inherited Members

- Protected Member Functions inherited from sirius::Radial_solver
template<relativity_t rel, bool prevent_overflow>
int integrate_forward_rk4 (double enu__, int l__, int k__, Spline< double > const &chi_p__, Spline< double > const &chi_q__, std::vector< double > &p__, std::vector< double > &dpdr__, std::vector< double > &q__, std::vector< double > &dqdr__) const
 Integrate system of two first-order differential equations forward starting from the origin. More...
 
- Protected Attributes inherited from sirius::Radial_solver
int zn_
 Positive charge of the nucleus. More...
 
Radial_grid< double > const & radial_grid_
 Radial grid. More...
 
Spline< double > ve_
 Electronic part of potential. More...
 

Detailed Description

Definition at line 1050 of file radial_solver.hpp.

Constructor & Destructor Documentation

◆ Enu_finder()

sirius::Enu_finder::Enu_finder ( relativity_t  rel__,
int  zn__,
int  n__,
int  l__,
Radial_grid< double > const &  radial_grid__,
std::vector< double > const &  v__,
double  enu_start__ 
)
inline

Constructor.

Definition at line 1256 of file radial_solver.hpp.

Member Function Documentation

◆ find_enu()

void sirius::Enu_finder::find_enu ( relativity_t  rel__,
double  enu_start__ 
)
inlineprivate

Definition at line 1062 of file radial_solver.hpp.

◆ enu()

double sirius::Enu_finder::enu ( ) const
inline

Definition at line 1266 of file radial_solver.hpp.

◆ ebot()

double sirius::Enu_finder::ebot ( ) const
inline

Definition at line 1271 of file radial_solver.hpp.

◆ etop()

double sirius::Enu_finder::etop ( ) const
inline

Definition at line 1276 of file radial_solver.hpp.

Member Data Documentation

◆ n_

int sirius::Enu_finder::n_
private

Definition at line 1053 of file radial_solver.hpp.

◆ l_

int sirius::Enu_finder::l_
private

Definition at line 1055 of file radial_solver.hpp.

◆ enu_

double sirius::Enu_finder::enu_
private

Definition at line 1057 of file radial_solver.hpp.

◆ etop_

double sirius::Enu_finder::etop_
private

Definition at line 1059 of file radial_solver.hpp.

◆ ebot_

double sirius::Enu_finder::ebot_
private

Definition at line 1060 of file radial_solver.hpp.


The documentation for this class was generated from the following file: