rgmol.rectilinear_grid_reconstruction.reconstruct_fukui_function

rectilinear_grid_reconstruction.reconstruct_fukui_function(mol, mol_p=None, mol_m=None, grid_points=(80, 80, 80), delta=5)

Calculates the fukui function using finite differences between electron density on the representation grid. If mol_p is provided, f+ will be computed. If mol_m is provided, f- will be computed. If both are provided, f+, f- and f0 will be computed. The fukui functions are automatically added to the molecule.properties with the keys : f0 f+ and f-

Parameters:

• mol (molecule) – the molecule

• grid_points (list of 3, optional) – the number of points on the representation grid

• delta (float, optional) – the length added on all directions to the box containing all atomic centers

Returns:

coords, f0, fp, fm

Notes

\(f^+ = \rho(N+1)-\rho(N)\) \(f^- = \rho(N)-\rho(N-1)\) \(f^0 = (f^+ + f^-)/2\)