matscipy.calculators.mcfm.cluster_data

Classes

ClusterData(nAtoms[, mark, qm_list, forces])

Class for storing cluster data

class matscipy.calculators.mcfm.cluster_data.ClusterData(nAtoms, mark=None, qm_list=None, forces=None)

Bases: object

Class for storing cluster data

forces

Atomic forces

Type:: np.array

mark

Marks assigning atoms as:: 1: core QM region 2: buffer region 3: terminal atoms (final atom included in the buffer region) 4: additional terminal atoms 5: Hydrogens used ot terminate cut-off bonds

Type:: list

qm_list

list of inner QM atoms

Type:: list

__init__(nAtoms, mark=None, qm_list=None, forces=None)