[Wannier] Integrals over 1 or 2 MLWF's

[Cuauhtémoc Salazar]

Dear Wannier90 Community,

I wish to find an efficient way to evaluate some physical quantities that involve integrals over one and over two orbital-like functions. For instance, GaussianTypeOrbitals (GTO) or MaximallyLocalizedWannierFunctions (MLWF).

1) For a set of MLWF’s from Wannier90, is it possible to employ part of the Wannier90 toolkit to perform integrals over one MLWF and also over pairs of MLWF’s? (Or is there a community post-processing tool to do so?)

2) Alternatively, is there a tool to efficiently/optimally expand Wannier functions in terms of GaussianTypeOrbitals?

Any suggestions are much appreciated.
Thank you,
Temok
Humboldt Universität zu Berlin

P.s. Days ago I posted this message using by mistake a non-subscribed email address; understandably the message is not in the archive and I didn’t get a copy of it either. Apologies if this ends up becoming a repost.