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. _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier
