matscipy.calculators.mcfm.qm_cluster

Classes

QMCluster([special_atoms_list, verbose])

This is a class responsible for managing the QM clusters in the simulation.

class matscipy.calculators.mcfm.qm_cluster.QMCluster(special_atoms_list=[], verbose=0)

Bases: object

This is a class responsible for managing the QM clusters in the simulation.

Methods

attach_clustering_module(**kwargs)	Initialize and attach matscipy.calculators.mcfm.QMClusteringTool The function calls the class initializer with given parameters
attach_flagging_module(**kwargs)	Initialize and attach matscipy.calculators.mcfm.QMFlaggingTool The function calls the class initializer with given parameters
attach_neighbour_list(neighbour_list)	attach a neighbour list
carve_cluster(*args, **kwargs)	Interface to self.clustering_module.carve_cluster(self, atoms, core_qm_list, buffer_hops=10)
reset_energized_list()	Reset old_energized_atoms list in flaggingModule to facilitate MCFM potential warmup
update_qm_region(*args, **kwargs)	Interface to self.flagging_module.update_qm_region(self, atoms, potential_energies=None, )

__init__(special_atoms_list=[], verbose=0)

This is a class responsible for managing the QM clusters in the simulation.

attach_neighbour_list(neighbour_list)

attach a neighbour list

attach_flagging_module(**kwargs)

Initialize and attach matscipy.calculators.mcfm.QMFlaggingTool The function calls the class initializer with given parameters

attach_clustering_module(**kwargs)

Initialize and attach matscipy.calculators.mcfm.QMClusteringTool The function calls the class initializer with given parameters

reset_energized_list()

Reset old_energized_atoms list in flaggingModule to facilitate MCFM potential warmup

update_qm_region(*args, **kwargs)

Interface to self.flagging_module.update_qm_region(self,

atoms, potential_energies=None, )

carve_cluster(*args, **kwargs)

Interface to self.clustering_module.carve_cluster(self,

atoms, core_qm_list, buffer_hops=10)