q3::AtomSpecies Struct Reference

#include <atom_species.hpp>

Public Attributes
Real	mass
std::string	pseudopotential_file
std::string	symbol
Real	valence_charge

Detailed Description

Describes one atomic species (type).

Definition at line 19 of file atom_species.hpp.

Member Data Documentation

mass

Real q3::AtomSpecies::mass

Definition at line 21 of file atom_species.hpp.

Referenced by q3::QEInputParser::parse(), and q3::YAMLInputParser::parse_material().

pseudopotential_file

std::string q3::AtomSpecies::pseudopotential_file

Definition at line 23 of file atom_species.hpp.

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

symbol

std::string q3::AtomSpecies::symbol

Definition at line 20 of file atom_species.hpp.

Referenced by q3::QEInputParser::parse(), and q3::YAMLInputParser::parse_material().

valence_charge

Real q3::AtomSpecies::valence_charge

Definition at line 22 of file atom_species.hpp.

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

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

• src/layer_1_structure/crystal/atom_species.hpp