Lattice

Cluster construction and analysis

GTAdjacencyMatrix — constructs an adjacency matrix for a cluster.

GTCluster — constructs a spherical cluster.

GTShells — gives a cluster reordered into shells.

Lattices in Real Space or Reciprocal Space

GTLatCluster — constructs a spherical cluster of lattice points.

GTLatShells — reorders a cluster of lattice points in shells.

Symmetry Analysis of Real Structure Clusters

GTGroupGlp — gives the groups  of point group, leaving the invariant.

GTShellVectorsQlp — gives the vectors for the shells.

GTTransformToQlp — gives the operations of point group transforming the shell vectors to .

Reciprocal Lattice

GTReciprocalBasis — gives the reciprocal lattice vectors from a given list of lattice vectors.

Brillouin Zones

GTBZLines — generates k-points along a set of lines defined in the Brillouin zone.

GTBZPath — generates a standard path in the Brillouin zone.

GTBZPointMesh — gives a k-point mesh in the irreducible part of the Brillouin zone.

GTBZMPBPointMesh — exports a k-mesh for use in MPB input files.

GTGroupOfK — gives the group of the wave-vector k.

GTStarOfK — gives the star of the wave-vector k.

Brillouin zones and Wigner-Seitz zones

GTVoronoiCell — constructs a Voronoi cell to a lattice.