The CP2K project : input section MAPPING

Section MAPPING

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MIXED%MAPPING.

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. This section can be repeated and can not be optional.

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