Module geometry 

Lattice geometry: cell volumes, reciprocal and reduced bases, integer cube points, diffraction orders and reduction to the first Brillouin zone.

Upstream: volume, area, reciprocal, cube, cubeedge and diffr_orders_circle of treams.lattice, and firstbrillouin1d, firstbrillouin2d and firstbrillouin3d of treams.misc. reduce_basis is a treams-rs extension that the Ewald sums use.

Functions

cube

All integer cube points, or just its boundary, in lexicographic row order.

diffraction_orders

Diffraction orders inside a reciprocal-space circle, with adjacent opposite pairs.

first_brillouin

Iterative nearest-cell reduction of a 2D or 3D wavevector.

first_brillouin_1d

Reduce a scalar wavevector to (-b/2, b/2], for positive reciprocal pitch b.

reciprocal

Reciprocal row vectors, padded by unused identity axes for dimensions below three.

reduce_basis 🔒

Unimodular integer transforms [U, W] with W = U^{-T}: the rows U a of the leading dim rows a are a reduced basis of the same lattice, and W b are their reciprocal rows when b are those of a.

visit_cube 🔒

Visit cube points without allocating an integer point table.

volume

Signed determinant for a one-, two- or three-dimensional cell.