n_max

This keyword sets the number of radial (nmaxR) and angular (nmaxA) descriptor components as introduced in Sect. II.B and Eq. (2) of [Fan2022b]. The syntax is:

n_max <n_max_R> <n_max_A>

where n_max_R and n_max_A are nmaxR and nmaxA, respectively. The two parameters must satisfy 0nmaxR,nmaxA19.

The default values of nmaxR=4 and nmaxA=4 are relatively small but typically yield high speed.

Note: These parameters should not be confused with NbasR and NbasA, which are set via the basis_size keyword.