Of this class one must provide the ideal atomic configuration along with aĬompatible force constant model. With integrators and optimizers with the atomic simulation environment This class provides an ASE calculator that can be used in conjunction ForceConstantCalculator ( fcs, max_disp = 3.0 ) ¶ Parametersįilename ( str) – name of file to write ForceConstantPotential to ForceConstantCalculator ¶ class hiphive.calculators. The original object as stored in the file Return typeįorceConstantPotential property symprec ¶ write ( filename ) ¶ Parametersįilename ( str) – name of input file to load ForceConstantPotential from Returns Prints information concerning the underlying cluster space to stdout,including,Į.g., the number of cluster, orbits, and parameters by order and number of bodies. cluster radius and force constant Return type List of dictionaries containing detailed information for each Metadata associated with force constant potential Typeĭict property orbit_data : List ] ¶ ParametersĪtoms ( ase.Atoms) – input structure Returns Return the force constants of a compatible structure. Metadata ( dict) – metadata dictionary, will be pickled when object is written to file Parameters ( numpy.ndarray) – The fitted paramteres ParametersĬs ( ClusterSpace) – The cluster space the model is based upon Structure compatible with the structure for which the model was set up. ForceConstantPotential ( cs, parameters, metadata = None ) ¶Ī finalized force constant model. Force constant models ¶ ForceConstantPotential ¶ class hiphive.
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