Draft: Wannier bands
This MR allows the user more freedom to specify the 'fixed window' in the Wannier module. The fixed window may be specified either by a (contiguous) set of bands, by an energy range, or in the old way.
This allows one to describe even large systems with only a few Wannier functions if one is only interested in a smaller subset of bands. In many applications, one is primarily interested in a small set of bands e.g. near the Fermi level. In the current implementation, however, all bands below a user-defined energy threshold must be included in the 'fixed window' part of the Wannierization procedure. This includes all semi-core states, which one typically is not interested in.
Checklist
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I am familiar with ASE's contribution guidelines. -
Doc strings in code changed in this MR are up to date. -
Unit tests have been added for new or changed code. -
Issue is resolved via "closes #XXXX" if applicable.