via Kwant-discuss wrote: > Colud Kwant solvers currently support overlap matrices? It was not > supported three years ago. It is not clear whether this feature is > added now. https://gitlab.kwant-project.org/kwant/kwant/-/issues/370
Kwant has been designed for tight-binding models with an orthogonal basis set. (Kwant has been written by theorists, so it mostly caters for simple models. We were not very much interested in DFT or other ab-initio approaches.) In principle, non-orthogonal bases could be retrofitted to Kwant, but this would require reworking the design from the bottom up. One would have to provide, store, and process more information (the overlap matrices) in addition to the onsite energies and hoppings. Even if there was someone willing to work on this (are you?), it would be difficult to implement, and I am not even sure whether this feature would be worth it, since it would likely complicate life for users who do not need it. Cheers Christoph
