xnn.common.models.les.AUTO_POLICY

xnn.common.models.les.AUTO_POLICY = AutoPolicy(min_edges={}, min_edges_float64={}, default_min_edges=3000, default_min_edges_float64=3000)

minimum atoms of a periodic structure (LES’s cost does not depend on the neighbor graph, so this policy counts atoms, per structure). The factorized sum has a fixed cost of about 2 ms per structure; measured on A100, A30 and V100 in both precisions it breaks even between 1500 and 3000 atoms and wins 2-9x from 5000 atoms on (with 10-30x less memory)

Type:

use_fast="auto"