becke¶
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class
becke.BeckeGrid(species, n_radial=40, n_angular=110, rtransform=None, file=None)¶ This class creates the Becke grid.
References
Becke, A. D. A multicenter numerical integration scheme for polyatomic molecules. J. Chem. Phys. 88, 2547 (1988).
- Parameters
species (dict) – Species to be calculated. see MolecularSystem
n_radial (int, optional) – Number of radial points. Default is 40
n_angular (int, optional) – Number of angular points. Default is 110
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property
becke_weights¶ Computes the Becke weights \(w(r)\) for the entire grid as described in eq. 22 Becke, 1988.
References
Becke, A. D. A multicenter numerical integration scheme for polyatomic molecules. J. Chem. Phys. 88, 2547 (1988).
- Returns
The value of cell_function (eq. 13, Becke, 1988)
- Return type
P (ndarray)
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evaluate_decomposition(atom, cubic_splines, output, cell=None)¶ Evaluate the spherical decomposition for a given atom in the molecular grid:
\(f(\theta, \varphi) = \sum_{\ell=0}^{\ell_{max}} \sum_{m=-\ell}^\ell f_{\ell m} \, Y_{\ell m}(\theta, \varphi)\)
- Parameters
atom (int) – Index of the atom.
cubic_splines (list) – List of CubicSpline objects with the spherical expansion.
output (ndarray) – array with the values of the approximated \(f(x)\).
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integrate(f)¶ Perform an integration of function \(F(r)\) using BeckeGrid.
- Parameters
f (ndarray) – array of F computed in all grid points.
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property
ncenter¶ Number of particles of a given species in the molecular grid
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show()¶ Prints information of the object.