chemtools.analysis.conceptual.LocalConceptualDFT

class chemtools.analysis.conceptual.LocalConceptualDFT(dict_values, model='quadratic', coordinates=None, numbers=None)[source]

Local conceptual density functional theory (DFT) analysis of quantum chemistry output files.

If only one molecule is provided, the frontier molecular orbital (FMO) approach is invoked, otherwise finite difference (FD) approach is taken.

Note: If FD approach is taken, the geometries of all molecules need to be the same.

Initialize class.

Parameters:
  • dict_value (dict) – Dictionary of number_electron:density
  • model (str, default='quadratic') – Energy model used to calculate local descriptive tools. The available models include: ‘linear’, ‘quadratic’, and ‘general’. Please see ‘’ for more information.
  • coordinates (np.ndarray) – Coordinates of atomic centers.
  • numbers (np.ndarray) – Atomic number of atomic centers.
classmethod from_file(filenames, model, points)[source]

Initialize class from files.

Parameters:
  • filenames (list,tuple) – List/tuple containing the path to molecule’s files.
  • model (str) – Energy model used to calculate local descriptive tools. Available models are ‘linear’ and ‘quadratic’.
  • points (np.array) – Points on which the local descriptive tools is evaluated.
classmethod from_iodata(iodatas, model, points)[source]

Initialize class from IOData objects.

Parameters:
  • filenames (str, list, tuple) – String specifying the path to molecule’s files, or list/tuple of strings specifying path to molecule files.
  • model (str) – Energy model used to calculate local properties. Available models are ‘linear’ and ‘quadratic’.
  • points (np.array) – Points on which the local properties are evaluated.