Classes

KptPath(cell[, labels, special_kpts, …])

Class for k-point band path.

PhononFrequency(force_constant, supercell, …)

The class to calculate the phonon frequencies and modes from the force constant.

Functions

get_k_mesh(size[, method, shift])

Construct a uniform sampling of k-space of given size.

get_primitive_structure(atoms, primitive_matrix)

Transforms the input unit cell to the primitive cell.

get_primitive_structure_auto(atoms[, prec])

Transforms the input cell to the primitive cell by automatically analyzing its symmetry.

get_primitive_structure_from_primitive_matrix(…)

Transforms the input unit cell to the primitive cell according to the axis provided.