rgmol.rectilinear_grid_reconstruction.reconstruct_eigenvectors

rectilinear_grid_reconstruction.reconstruct_eigenvectors(mol, kernel, grid_points=(80, 80, 80), delta=5, mol_p=None, mol_m=None, fukui_type='0')

Calculates the eigenmodes of a kernel for a molecule on the representation grid

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

• mol_p (molecule, optional) – The molecule with an electron added. Needed for calculating the softness kernel with a fukui_type of “0” or “+”

• mol_m (molecule, optional) – The molecule with an electron removed. Needed for calculating the softness kernel with a fukui_type of “0” or “-”

• fukui_type (molecule, optional) – The type of fukui function used to calculate the softness kernel. The available types are “0”, “+” or “-”

Returns:

coords, reconstructed_eigenvectors