q3::detail Namespace Reference

Functions
void	crystal_to_spglib (const Crystal &crystal, double lattice[3][3], std::vector< double > &positions, std::vector< int > &types)
nlohmann::json	read_json_file (const std::string &path)
std::string	resolve_path (const std::string &base_directory, const std::string &path)

Function Documentation

crystal_to_spglib()

void q3::detail::crystal_to_spglib ( const Crystal &  crystal, double  lattice[3][3], std::vector< double > &  positions, std::vector< int > &  types  )

inline

Definition at line 30 of file symmetry.hpp.

References q3::Crystal::fractional_position(), q3::Crystal::lattice_parameter(), q3::Crystal::lattice_vectors(), q3::Crystal::number_of_atoms(), q3::Crystal::site_symmetry_class(), q3::Vector3D::x, q3::Vector3D::y, and q3::Vector3D::z.

Referenced by q3::SymmetryAnalyzer::find_spacegroup(), q3::SymmetryAnalyzer::get_symmetry_operations(), q3::SymmetryAnalyzer::number_of_symmetry_operations(), and q3::SymmetryAnalyzer::reduce_kpoints().

read_json_file()

nlohmann::json q3::detail::read_json_file ( const std::string &  path )

inline

Read a JSON file and return the parsed object.

Definition at line 34 of file utils.hpp.

Referenced by q3::YAMLInputParser::parse(), and q3::substitute_material().

resolve_path()

std::string q3::detail::resolve_path ( const std::string &  base_directory, const std::string &  path  )

inline

Resolve a path relative to a given directory. Returns the path unchanged if it is already absolute.

Definition at line 24 of file utils.hpp.

Referenced by q3::YAMLInputParser::parse().