chemtools.analysis.orbitalbased.OrbitalAnalysis

class chemtools.analysis.orbitalbased.OrbitalAnalysis(points, obasis, exp_alpha, exp_beta=None)[source]

Class for orbital-based analysis.

classmethod from_file(filename, points)[source]

Initialize class from file.

Parameters:
  • filename (str) – Path to molecule’s files.
  • points (np.ndarray) – Gridpoints used to calculate the properties.
classmethod from_iodata(iodata, points)[source]

Initialize class from IOData object.

Parameters:
  • iodata (IOData) – Instance of IOData.
  • points (np.ndarray) – Gridpoints used to calculate the properties.