Descriptor of the space group symmetry operation. More...

#include <crystal_symmetry.hpp>

Public Attributes
r3::matrix< int >	R
	Rotational part of symmetry operation (fractional coordinates). More...

r3::matrix< int >	invR
	Inverse of R. More...

r3::matrix< int >	invRT
	Inverse transposed of R. More...

r3::matrix< double >	Rcp
	Proper rotation matrix in Cartesian coordinates. More...

r3::matrix< double >	Rc
	(Im)proper Rotation matrix in Cartesian coordinates. More...

r3::vector< double >	t
	Fractional translation. More...

int	proper
	Proper (+1) or improper (-1) rotation. More...

r3::vector< double >	euler_angles
	Three Euler angles that generate the proper rotation matrix. More...

std::vector< int >	sym_atom
	Symmetry table. More...

std::vector< int >	inv_sym_atom
	Invere symmetry table. More...

std::vector< r3::vector< int > >	inv_sym_atom_T
	Translation vector that prings symmetry-transformed atom back to the unit cell. More...

Detailed Description

Descriptor of the space group symmetry operation.

Definition at line 41 of file crystal_symmetry.hpp.

Member Data Documentation

◆ R

r3::matrix<int> sirius::space_group_symmetry_descriptor::R

Rotational part of symmetry operation (fractional coordinates).

Definition at line 44 of file crystal_symmetry.hpp.

◆ invR

r3::matrix<int> sirius::space_group_symmetry_descriptor::invR

Inverse of R.

Definition at line 47 of file crystal_symmetry.hpp.

◆ invRT

r3::matrix<int> sirius::space_group_symmetry_descriptor::invRT

Inverse transposed of R.

Definition at line 50 of file crystal_symmetry.hpp.

◆ Rcp

r3::matrix<double> sirius::space_group_symmetry_descriptor::Rcp

Proper rotation matrix in Cartesian coordinates.

Definition at line 53 of file crystal_symmetry.hpp.

◆ Rc

r3::matrix<double> sirius::space_group_symmetry_descriptor::Rc

(Im)proper Rotation matrix in Cartesian coordinates.

Definition at line 56 of file crystal_symmetry.hpp.

◆ t

r3::vector<double> sirius::space_group_symmetry_descriptor::t

Fractional translation.

Definition at line 59 of file crystal_symmetry.hpp.

◆ proper

int sirius::space_group_symmetry_descriptor::proper

Proper (+1) or improper (-1) rotation.

Definition at line 62 of file crystal_symmetry.hpp.

◆ euler_angles

r3::vector<double> sirius::space_group_symmetry_descriptor::euler_angles

Three Euler angles that generate the proper rotation matrix.

Definition at line 65 of file crystal_symmetry.hpp.

◆ sym_atom

std::vector<int> sirius::space_group_symmetry_descriptor::sym_atom

Symmetry table.

Definition at line 68 of file crystal_symmetry.hpp.

◆ inv_sym_atom

std::vector<int> sirius::space_group_symmetry_descriptor::inv_sym_atom

Invere symmetry table.

Definition at line 71 of file crystal_symmetry.hpp.

◆ inv_sym_atom_T

std::vector<r3::vector<int> > sirius::space_group_symmetry_descriptor::inv_sym_atom_T

Translation vector that prings symmetry-transformed atom back to the unit cell.

Definition at line 74 of file crystal_symmetry.hpp.

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

crystal_symmetry.hpp

Public Attributes