rogers.neighbors.estimate_ncr

rogers.neighbors.estimate_ncr(n, vol, cutoff)

Estimate the optimal value of NCR, the ratio of cutoff to mesh cell size. Based on an empirical finding that performance (on CPU) is optimized when the mean number of atoms per cell is ~8.

Parameters:

• n (int)

• vol (float)

• cutoff (float)

Return type:

int