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Draft: Adding support for external projectors to projwfc.x

Edward Linscott requested to merge elinscott/q-e:adding_atproj_to_projwfc into develop

WIP; do not merge

Currently, pw2wannier90.x allows users to provide projectors via .dat files using the keywords atom_proj_ext and atom_proj_dir. This merge request adds this functionality to projwfc.x.

Noteworthy changes

  • projwfc.x gains two new keywords (atom_proj_ext and atom_proj_dir)
  • the modules atproj and wannier that were previously bundled into pw2wannier90.f90 are now separated into their own modules to reflect the fact that both pw2wannier90.f90 and projwfc.f90 are dependent on them

Current limitations

  • only works for NC pseudos

TODO

  • check that projwfc.x gives identical results if providing the same projectors manually or via a pseudo
  • check that pw2wannier90.x gives identical results if providing the same projectors manually or via a pseudo
  • add checks to ensure external projectors are not used in cases where they have not been implemented (noncollinear, US, etc)
  • check that results are identical regardless of parallelism
  • ensure PP documentation reflects the two new keywords
  • add a test?
Edited by Edward Linscott

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