brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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Seysen basis reduction (of real and reciprocal lattices simultaneously) #144

Open brainandforce opened 1 year ago

brainandforce commented 1 year ago

For a number of operations, it'll be useful to transform the lattice vectors of a crystal basis to the smallest possible set of vectors - useful for measuring distances between atoms across unit cells. In general, I expect this won't be a big issue for unit cells, since a lot of them already consist of the shortest possible basis, but it can be useful for getting the correct metrics if that isn't the case.