MAPPING

Section can be repeated.

Defines the mapping of atoms for the different force_eval with the mixed force_eval. The default is to have a mapping 1-1 between atom index (i.e. all force_eval share the same geometrical structure). The mapping is based on defining fragments and the mapping the fragments between the several force_eval and the mixed force_eval [Edit on GitHub]

Subsections

• FORCE_EVAL
• FORCE_EVAL_MIXED