FeaturizeCharges

FeaturizeCharges#

lobsterpy.featurize.core.FeaturizeCharges(path_to_structure, path_to_charge, charge_type)[source]#

Class to compute Ionicity from CHARGE.lobster data.

Parameters:

  • path_to_structure (str | Path) – path to structure file (e.g., CONTCAR (preferred), POSCAR)

  • path_to_charge (str | Path) – path to CHARGE.lobster (e.g., CHARGE.lobster)

  • charge_type (Literal['mulliken', 'loewdin']) – set charge type used for computing ionicity. Possible options are Mulliken or Loewdin

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