grid.create_grid_from_mol

grid.create_grid_from_mol(mol, N_r=None, d_leb=None, zeta_list=None, alpha_list=None)

Creates atomic grids for all the atoms in the molecule. For more details on the atomic grids, see create_atomic_grid

Parameters:

• mol (molecule) – The molecule for which the grids will be computed

• N_r (list, optional) – The number of radial points for each atomic grid If not provided, an already optimized value will be used

• d_leb (list, optional) – The order of Lebedev quadrature used for each atomic grid If not provided, an already optimized value will be used

• zeta_list (list, optional) – The zeta parameter, more info on create_atomic_grid If not provided, an already optimized value will be used

• alpha_list (list, optional) – The alpha parameter, more info on create_atomic_grid If not provided, an already optimized value will be used

Returns:

None – The molecule attribute mol_grids will contain the result