basis_size

It sets the number of basis functions that are used to build the radial and angular descriptor functions, see Sects. II.B and II.C as well as Eq. (3) in [Fan2022b]. The syntax is:

basis_size <N_bas_R> <N_bas_A>

where <N_bas_R> and <N_bas_A> set \(N_\mathrm{bas}^\mathrm{R}\) and \(N_\mathrm{bas}^\mathrm{A}\), respectively. The parameters must satisfy \(0 \leq N_\mathrm{bas}^\mathrm{R},N_\mathrm{bas}^\mathrm{A} \leq 19\).

The default values of \(N_\mathrm{bas}^\mathrm{R}=8\) and \(N_\mathrm{bas}^\mathrm{A}=8\) are usually sufficient.

Note: These parameters should not be confused with \(n_\mathrm{max}^\mathrm{R}\) and \(n_\mathrm{max}^\mathrm{A}\), which are set via the n_max keyword.