chemtools.toolbox.conceptualcondense.CondensedTool

class chemtools.toolbox.conceptualcondense.CondensedTool(dens_part)[source]

Class of condensed conceptual DFT reactivity descriptors.

So far only the Fragment of Molecular Response is used, where the weights do not depend on the number of electrons.

Initialize.

Parameters:dens_part – A WPartClass object obtained from partitioning the molecule
condense_atoms(local_property)[source]

Return condensed values of the local descriptor into atomic contributions.

Atomic contribution, \(P_A\), is defined as,

\[P_A = \int \omega_A\left(\mathbf{r}\right) p_{\text{local}}\left(\mathbf{r}\right) d\mathbf{r}\]

where local descriptor is \(p_{\text{local}}\left(\mathbf{r}\right)\).

Parameters:local_property (np.ndarray) – Local descriptor evaluated on grid.
condense_pairs(response)[source]

Return condensed values of the response function into atomic pair contribution.

Atomic pair contribution \(P_{AB}\) is defined as:

\[P_{AB} = \int \omega_A\left(\mathbf{r}\right) \omega_B\left(\mathbf{r'}\right) f_{\text{response}}\left(\mathbf{r}, \mathbf{r'}\right) d\mathbf{r} d\mathbf{r'}\]

where response function is \(f_{\text{response}}\left(\mathbf{r}, \mathbf{r'}\right)\)

Parameters:response (np.ndarray) – Response evaluated on grid.