# chemtools.toolbox.conceptual.LocalConceptualDFT¶

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

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

Local conceptual DFT reactivity descriptors $$p_{\text{local}} (\mathbf{r})$$, assign a value to every point $$\mathbf{r}$$ in space which provide insight into the reactivity of the molecule at point.

Note: If only one molecule is provided, the frontier molecular orbital (FMO) approach is
invoked, otherwise finite difference (FD) approach is taken. If FD approach is taken, the geometries and atomic numbers of all molecules need to be the same.

Initialize class.

Parameters: dict_density (dict) – Dictionary of number of electrons $$N$$ (key) and corresponding density array $$\rho_N(\mathbf{r})$$ (value). model (str, optional) – Energy model used to calculate local reactivity descriptors. The available models include: “linear”, “quadratic”, and “general”. Please see “” for more information. coordinates (ndarray, optional) – Atomic coordinates of atomic centers. numbers (ndarray, optional) – Atomic number of atomic centers.
classmethod from_file(fname, model, points)[source]

Initialize class from calculation output file(s).

Parameters: fname (str, sequence of str) – String specifying the path to a molecule’s file, or sequence of strings specifying path to molecule files. model (str) – Energy model used to calculate local reactivity descriptors. Available models are “linear” and “quadratic”. points (np.array) – Coordinates of points on which the local properties are evaluated given as a 2D array with 3 columns.
classmethod from_molecule(molecule, model, points)[source]

Initialize class from Molecule object(s).

Parameters: molecule (Molecule or Sequence of Molecule) – Instance of Molecule class, or sequence of Molecule class instances. model (str) – Energy model used to calculate local reactivity descriptors. Available models are “linear” and “quadratic”. points (np.array) – Coordinates of points on which the local properties are evaluated given as a 2D array with 3 columns.
coordinates

Cartesian coordinates of atoms.

static load_file(fnames)

Return Molecule instances corresponding to fnames.

Parameters: fnames (str or Sequence of str) – Strings specifying the path to molecule’s file, or sequence of strings specifying path to molecule files.
model

Energy model.

numbers

Atomic numbers of atoms.