alma::Atom_pair Class Reference

POD class representing a pair of atoms - one in unit cell (0, 0, 0) the other in an arbitrary unit cell cj, and the image of the latter in a number of unit cells cjp. More...

Collaboration diagram for alma::Atom_pair:

Public Attributes
int	i
	Index of the first atom in its unit cell.
int	j
	Index of the second atom in its unit cell.
Triple_int	cj
	Unit cell the second atom belongs to in a regular supercell representation. More...
std::vector< Triple_int >	cjp
	All unit cells that the image of the second atom belongs to in a Wigner-Seitz supercell representation. More...

Detailed Description

POD class representing a pair of atoms - one in unit cell (0, 0, 0) the other in an arbitrary unit cell cj, and the image of the latter in a number of unit cells cjp.

Member Data Documentation

cj

Triple_int alma::Atom_pair::cj

Unit cell the second atom belongs to in a regular supercell representation.

cjp

std::vector<Triple_int> alma::Atom_pair::cjp

All unit cells that the image of the second atom belongs to in a Wigner-Seitz supercell representation.

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

• dynamical_matrix.cpp