Purpose

The Potential module handles the first-level selection of the desidered force field (tight-binding TB_type, empirical potential IP_type or hybrid description FilePot_type). It contains the interfaces Initialise, Finalise, cutoff, Calc, Print, which have the only role to re-addressing the calls to the corresponding modules. A Potential object simply contains a pointer to the desired force field type (only one of the three can be selected). It is initialised with

where, arg_str is a string defining the potential type and possible some additional options. For interatomic potentials arg_str will start with IP; there are several different IPs defined: see documentation for the IP_module module. For tight binding, arg_str should start with TB; see docuementation for TB_module for more details.