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Core: generalize calculation of topological charge

Open GPMueller opened this issue 7 years ago • 0 comments

Now that #292 has been closed due to the merge of PR #424, the topological charge can be calculated for 2D geometries in the xy-plane. It should be improved in the following ways:

  • triangles should be translated into triplets, i.e. indices and translations in order to generalize the implementation for arbitrary orientations of the plane and boundary conditions, using the idx_from_translation or whatever functions which also check atom types etc
  • the calculation should be independent of the orientation of the plane
  • calculate distribution of charge over atoms (in parallel!) and total charge by reduction
  • add checks that the geometry is 2D (ask the Geometry class)

GPMueller avatar Dec 12 '18 21:12 GPMueller