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Symmetry handling. #12

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phockett opened this issue Apr 21, 2023 · 0 comments
Open
3 tasks

Symmetry handling. #12

phockett opened this issue Apr 21, 2023 · 0 comments
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enhancement New feature or request

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@phockett
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phockett commented Apr 21, 2023

Now mostly in place, using libmsym base routines and trimmings.

Todo:

  • Mapping to ePS term symbols, see previous work in ePSman for this.
    • Aug 2024 update: see CO2 work (theory_symmetry_140723_CO2-Dinfh-ePScompUpdate.ipynb ) for updated ePS comparisons and tests. Still needs some work on m/mu mapping.
  • Verification of m and mu mappings, inc. degeneracies and phases. May still have issues here, should check phase terms and also dipole mapping (
    def dipoleTermsSymHarm(self, reCartMap = {-1:'y',0:'z',1:'x'}, dimMap = {'C':'Cont', 'mu':'it'}):
    ) is complete. (See also SymHarm bug #8.)
  • Application of ang mom coupling limits, could apply these to m <> mu mappings.
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