sirius::Free_atom Class Reference

Full potential free atom solver. More...

#include <free_atom.hpp>

Inherits sirius::Atom_type_base.

Public Member Functions
	Free_atom (Free_atom &&src)=default
	Free_atom (int zn__)
	Constructor. More...
	Free_atom (std::string symbol__)
	Constructor. More...
json	ground_state (double energy_tol, double charge_tol, bool rel)
void	generate_local_orbitals (std::string const &recipe__)
double	free_atom_orbital_density (int ir, int ist) const
double	free_atom_wave_function (int ir, int ist) const
double	free_atom_electronic_potential (double x) const
std::vector< double >	radial_grid_points () const
std::vector< double >	free_atom_wave_function (int ist__) const
std::vector< double >	free_atom_wave_function_x (int ist__) const
std::vector< double >	free_atom_wave_function_x_deriv (int ist__) const
std::vector< double >	free_atom_electronic_potential () const
double	atomic_level_energy (int ist__) const
std::vector< double >	free_atom_wave_function_residual (int ist__) const
	Get residual. More...
Public Member Functions inherited from sirius::Atom_type_base
	Atom_type_base (int zn__)
	Constructor. More...
	Atom_type_base (std::string symbol__)
	Constructor. More...
int	zn () const
	Get atomic charge. More...
int	zn (int zn__)
	Set atomic charge. More...
std::string const &	symbol () const
	Get atomic symbol. More...
std::string const &	name () const
	Get name of the element. More...
double	mass () const
	Get atomic mass. More...
Radial_grid< double > const &	free_atom_radial_grid () const
	Get the whole radial grid. More...
double	free_atom_radial_grid (int ir) const
	Get the radial point at a given index. More...
int	num_atomic_levels () const
	Return number of the atomic levels. More...
atomic_level_descriptor const &	atomic_level (int idx) const

Private Member Functions
void	find_new_rho (std::vector< double > const &veff__, bool rel__)
void	find_potential ()

Private Attributes
mdarray< double, 2 >	free_atom_orbital_density_
	Densities of individual orbitals. More...
mdarray< double, 2 >	free_atom_wave_functions_
	Radial wave-functions. More...
mdarray< double, 2 >	free_atom_wave_functions_x_
	Radial wave-functions multiplied by r. More...
mdarray< double, 2 >	free_atom_wave_functions_x_deriv_
	Derivatieve of radial wave-functions multiplied by r. More...
Spline< double >	free_atom_electronic_potential_
	Potential generated by the electronic ensity. More...
double	NIST_LDA_Etot_ {0}
	NIST total energy for LDA calculation. More...
double	NIST_ScRLDA_Etot_ {0}
	NIST total energy for scalar-relativistic LDA calculation. More...
std::vector< double >	enu_
	Energies of atomic levels. More...

Additional Inherited Members
Protected Member Functions inherited from sirius::Atom_type_base
	Atom_type_base (Atom_type_base const &src)=delete
Atom_type_base &	operator= (Atom_type_base &src)=delete
Protected Attributes inherited from sirius::Atom_type_base
int	zn_ {0}
	Nucleus charge or pseudocharge, treated as positive(!) integer. More...
std::string	symbol_
	Chemical element symbol. More...
std::string	name_
	Chemical element name. More...
double	mass_ {0}
	Atom mass. More...
std::vector< atomic_level_descriptor >	atomic_levels_
	List of atomic levels. More...
Spline< double >	free_atom_density_spline_
	Density of a free atom. More...
std::vector< double >	free_atom_density_
	Density of a free atom as read from the input file. More...
Radial_grid< double >	free_atom_radial_grid_
	Radial grid of a free atom. More...

Detailed Description

Full potential free atom solver.

Definition at line 38 of file free_atom.hpp.

Constructor & Destructor Documentation

Free_atom() [1/2]

sirius::Free_atom::Free_atom ( int  zn__ )

inline

Constructor.

Definition at line 102 of file free_atom.hpp.

Free_atom() [2/2]

sirius::Free_atom::Free_atom ( std::string  symbol__ )

inline

Constructor.

Definition at line 109 of file free_atom.hpp.

Member Function Documentation

find_new_rho()

void sirius::Free_atom::find_new_rho ( std::vector< double > const &  veff__, bool  rel__  )

inlineprivate

Definition at line 59 of file free_atom.hpp.

find_potential()

void sirius::Free_atom::find_potential ( )

inlineprivate

Definition at line 92 of file free_atom.hpp.

ground_state()

json sirius::Free_atom::ground_state ( double  energy_tol, double  charge_tol, bool  rel  )

inline

• difference between NIST and computed total energy. Comparison is valid only for VWN XC functional. *‍/

Definition at line 115 of file free_atom.hpp.

generate_local_orbitals()

void sirius::Free_atom::generate_local_orbitals ( std::string const &  recipe__ )

inline

Definition at line 335 of file free_atom.hpp.

free_atom_orbital_density()

double sirius::Free_atom::free_atom_orbital_density ( int  ir, int  ist  ) const

inline

Definition at line 364 of file free_atom.hpp.

free_atom_wave_function() [1/2]

double sirius::Free_atom::free_atom_wave_function ( int  ir, int  ist  ) const

inline

Definition at line 369 of file free_atom.hpp.

free_atom_electronic_potential() [1/2]

double sirius::Free_atom::free_atom_electronic_potential ( double  x ) const

inline

Definition at line 374 of file free_atom.hpp.

radial_grid_points()

std::vector< double > sirius::Free_atom::radial_grid_points ( ) const

inline

Definition at line 379 of file free_atom.hpp.

free_atom_wave_function() [2/2]

std::vector< double > sirius::Free_atom::free_atom_wave_function ( int  ist__ ) const

inline

Definition at line 385 of file free_atom.hpp.

free_atom_wave_function_x()

std::vector< double > sirius::Free_atom::free_atom_wave_function_x ( int  ist__ ) const

inline

Definition at line 395 of file free_atom.hpp.

free_atom_wave_function_x_deriv()

std::vector< double > sirius::Free_atom::free_atom_wave_function_x_deriv ( int  ist__ ) const

inline

Definition at line 405 of file free_atom.hpp.

free_atom_electronic_potential() [2/2]

std::vector< double > sirius::Free_atom::free_atom_electronic_potential ( ) const

inline

Definition at line 415 of file free_atom.hpp.

atomic_level_energy()

double sirius::Free_atom::atomic_level_energy ( int  ist__ ) const

inline

Definition at line 421 of file free_atom.hpp.

free_atom_wave_function_residual()

std::vector< double > sirius::Free_atom::free_atom_wave_function_residual ( int  ist__ ) const

inline

Get residual.

Definition at line 427 of file free_atom.hpp.

Member Data Documentation

free_atom_orbital_density_

mdarray<double, 2> sirius::Free_atom::free_atom_orbital_density_

private

Densities of individual orbitals.

Definition at line 42 of file free_atom.hpp.

free_atom_wave_functions_

mdarray<double, 2> sirius::Free_atom::free_atom_wave_functions_

private

Radial wave-functions.

Definition at line 44 of file free_atom.hpp.

free_atom_wave_functions_x_

mdarray<double, 2> sirius::Free_atom::free_atom_wave_functions_x_

private

Radial wave-functions multiplied by r.

Definition at line 46 of file free_atom.hpp.

free_atom_wave_functions_x_deriv_

mdarray<double, 2> sirius::Free_atom::free_atom_wave_functions_x_deriv_

private

Derivatieve of radial wave-functions multiplied by r.

Definition at line 48 of file free_atom.hpp.

free_atom_electronic_potential_

Spline<double> sirius::Free_atom::free_atom_electronic_potential_

private

Potential generated by the electronic ensity.

Nuclear potential -z/r can always be treated analyticaly

Definition at line 51 of file free_atom.hpp.

NIST_LDA_Etot_

double sirius::Free_atom::NIST_LDA_Etot_ {0}

private

NIST total energy for LDA calculation.

Definition at line 53 of file free_atom.hpp.

NIST_ScRLDA_Etot_

double sirius::Free_atom::NIST_ScRLDA_Etot_ {0}

private

NIST total energy for scalar-relativistic LDA calculation.

Definition at line 55 of file free_atom.hpp.

enu_

std::vector<double> sirius::Free_atom::enu_

private

Energies of atomic levels.

Definition at line 57 of file free_atom.hpp.

---

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

• free_atom.hpp