Allow reshaping an inhomogeneous system to a single unit cell

SunnySuite / Sunny.jl

Spin dynamics and generalization to SU(N) coherent states

Other

79 stars 19 forks source link

Allow reshaping an inhomogeneous system to a single unit cell #191

Closed kbarros closed 9 months ago

kbarros commented 9 months ago

This feature will support the upcoming LSWT-KPM capability developed by @hlane33.

kbarros commented 9 months ago

I am thinking this PR is still not correct... probably we need to iterate with a real test case.

kbarros commented 9 months ago

Had a helpful conversation with @ddahlbom. We realized there are some possible simplifications. Now reshape_supercell_aux should work more generally. Ready for testing by @hlane33 !

kbarros commented 9 months ago

Merging now to facilitate @hlane33's work. It needs more testing, but the use cases are somewhat specialized, so we can deal with any errors as they arise.