chemtools.denstools.densbased.DensTool¶
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class
chemtools.denstools.densbased.DensTool(dens)[source]¶ Local descriptive tools based on density.
Initialize class.
Parameters: dens (np.ndarray) – Electron density evaluated on a set of grid points, \(\rho(\mathbf{r})\). -
density¶ Electron density \(\rho\left(\mathbf{r}\right)\).
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shannon_information¶ Shannon information defined as \(\rho(r) \ln \rho(r)\).
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ked_thomas_fermi¶ Thomas-Fermi kinetic energy density.
\[\tau_\text{TF} \left(\mathbf{r}\right) = \tfrac{3}{10} \left(6 \pi^2 \right)^{2/3} \left(\frac{\rho\left(\mathbf{r}\right)}{2}\right)^{5/3}\]
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