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Public Attributes | List of all members
q3::Atom Struct Reference

#include <atom.hpp>

Public Attributes

std::array< bool, 3 > movable_components {true, true, true}
 Which Cartesian components a relaxation may move (pw.x if_pos; ESSE basis.constraints).
 
Vector3D position
 
int species_index
 

Detailed Description

Describes one atom in the cell.

Definition at line 19 of file atom.hpp.

Member Data Documentation

◆ movable_components

std::array<bool, 3> q3::Atom::movable_components {true, true, true}

Which Cartesian components a relaxation may move (pw.x if_pos; ESSE basis.constraints).

Definition at line 23 of file atom.hpp.

Referenced by q3::build_material_json(), and q3::QEInputParser::parse().

◆ position

Vector3D q3::Atom::position

Definition at line 21 of file atom.hpp.

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

◆ species_index

int q3::Atom::species_index

Definition at line 20 of file atom.hpp.

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

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