sirius::config_t::unit_cell_t Class Reference

Unit cell representation. More...

#include <config.hpp>

Public Member Functions
	unit_cell_t (nlohmann::json &dict__)
auto	lattice_vectors () const
	Three non-collinear vectors of the primitive unit cell. More...
void	lattice_vectors (std::array< std::array< double, 3 >, 3 > lattice_vectors__)
auto	lattice_vectors_scale () const
	Scaling factor for the lattice vectors. More...
void	lattice_vectors_scale (double lattice_vectors_scale__)
auto	atom_coordinate_units () const
	Type of atomic coordinates: lattice, atomic units or Angstroms. More...
void	atom_coordinate_units (std::string atom_coordinate_units__)
auto	atom_types () const
	List of atom type labels. More...
void	atom_types (std::vector< std::string > atom_types__)
auto	atom_files (std::string label__) const
	Mapping between atom type labels and atomic files. More...
auto	atoms (std::string label__) const
	Atomic coordinates. More...

Private Attributes
nlohmann::json &	dict_

Detailed Description

Unit cell representation.

Definition at line 335 of file config.hpp.

Constructor & Destructor Documentation

unit_cell_t()

sirius::config_t::unit_cell_t::unit_cell_t ( nlohmann::json &  dict__ )

inline

Definition at line 338 of file config.hpp.

Member Function Documentation

lattice_vectors() [1/2]

auto sirius::config_t::unit_cell_t::lattice_vectors ( ) const

inline

Three non-collinear vectors of the primitive unit cell.

Definition at line 343 of file config.hpp.

lattice_vectors() [2/2]

void sirius::config_t::unit_cell_t::lattice_vectors ( std::array< std::array< double, 3 >, 3 >  lattice_vectors__ )

inline

Definition at line 347 of file config.hpp.

lattice_vectors_scale() [1/2]

auto sirius::config_t::unit_cell_t::lattice_vectors_scale ( ) const

inline

Scaling factor for the lattice vectors.

Lattice vectors are multiplied by this constant.

Definition at line 358 of file config.hpp.

lattice_vectors_scale() [2/2]

void sirius::config_t::unit_cell_t::lattice_vectors_scale ( double  lattice_vectors_scale__ )

inline

Definition at line 362 of file config.hpp.

atom_coordinate_units() [1/2]

auto sirius::config_t::unit_cell_t::atom_coordinate_units ( ) const

inline

Type of atomic coordinates: lattice, atomic units or Angstroms.

Definition at line 370 of file config.hpp.

atom_coordinate_units() [2/2]

void sirius::config_t::unit_cell_t::atom_coordinate_units ( std::string  atom_coordinate_units__ )

inline

Definition at line 374 of file config.hpp.

atom_types() [1/2]

auto sirius::config_t::unit_cell_t::atom_types ( ) const

inline

List of atom type labels.

Definition at line 382 of file config.hpp.

atom_types() [2/2]

void sirius::config_t::unit_cell_t::atom_types ( std::vector< std::string >  atom_types__ )

inline

Definition at line 386 of file config.hpp.

atom_files()

auto sirius::config_t::unit_cell_t::atom_files ( std::string  label__ ) const

inline

Mapping between atom type labels and atomic files.

Definition at line 394 of file config.hpp.

atoms()

auto sirius::config_t::unit_cell_t::atoms ( std::string  label__ ) const

inline

Atomic coordinates.

Definition at line 400 of file config.hpp.

Member Data Documentation

dict_

nlohmann::json& sirius::config_t::unit_cell_t::dict_

private

Definition at line 406 of file config.hpp.

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

• config.hpp