Source code for mchammer.calculators.cluster_expansion_calculator

from typing import List, Union

import numpy as np

from _icet import _ClusterExpansionCalculator
from icet.io.logging import logger
from ase import Atoms
from icet import ClusterExpansion, Structure
from icet.core.sublattices import Sublattices
from mchammer.calculators.base_calculator import BaseCalculator


[docs]class ClusterExpansionCalculator(BaseCalculator): """A ClusterExpansionCalculator object enables the efficient calculation of properties described by a cluster expansion. It is specific for a particular (supercell) structure and commonly employed when setting up a Monte Carlo simulation, see :ref:`ensembles`. Cluster expansions, e.g., of the energy, typically yield property values *per site*. When running a Monte Carlo simulation one, however, considers changes in the *total* energy of the system. The default behavior is therefore to multiply the output of the cluster expansion by the number of sites. This behavior can be changed via the ``scaling`` keyword parameter. Parameters ---------- atoms : ase.Atoms structure for which to set up the calculator cluster_expansion : ClusterExpansion cluster expansion from which to build calculator name human-readable identifier for this calculator scaling scaling factor applied to the property value predicted by the cluster expansion use_local_energy_calculator evaluate energy changes using only the local environment; this method is generally *much* faster; unless you know what you are doing do *not* set this option to `False` """ def __init__(self, atoms: Atoms, cluster_expansion: ClusterExpansion, name: str = 'Cluster Expansion Calculator', scaling: Union[float, int] = None, use_local_energy_calculator: bool = True) -> None: super().__init__(atoms=atoms, name=name) atoms_cpy = atoms.copy() cluster_expansion.prune() if cluster_expansion._cluster_space.is_supercell_self_correlated(atoms): logger.warning('The ClusterExpansionCalculator self-interacts, ' 'which may lead to erroneous results. To avoid ' 'self-interaction, use a larger supercell or a ' 'cluster space with shorter cutoffs.') self.use_local_energy_calculator = use_local_energy_calculator if self.use_local_energy_calculator: self.cpp_calc = _ClusterExpansionCalculator( cluster_expansion.cluster_space, Structure.from_atoms(atoms_cpy)) self._cluster_expansion = cluster_expansion if scaling is None: self._property_scaling = len(atoms) else: self._property_scaling = scaling @property def cluster_expansion(self) -> ClusterExpansion: """ cluster expansion from which calculator was constructed """ return self._cluster_expansion
[docs] def calculate_total(self, *, occupations: List[int]) -> float: """ Calculates and returns the total property value of the current configuration. Parameters ---------- occupations the entire occupation vector (i.e. list of atomic species) """ self.atoms.set_atomic_numbers(occupations) return self.cluster_expansion.predict(self.atoms) * \ self._property_scaling
[docs] def calculate_local_contribution(self, *, local_indices: List[int], occupations: List[int]) -> float: """ Calculates and returns the sum of the contributions to the property due to the sites specified in `local_indices` Parameters ---------- local_indices sites over which to sum up the local contribution occupations entire occupation vector """ if not self.use_local_energy_calculator: return self.calculate_total(occupations=occupations) self.atoms.set_atomic_numbers(occupations) local_contribution = 0 exclude_indices = [] # type: List[int] for index in local_indices: try: local_contribution += self._calculate_local_contribution( index, exclude_indices=exclude_indices) except Exception as e: msg = "caugh exception {}. Try setting flag ".format(e) msg += "`use_local_energy_calculator to False` in init" raise RuntimeError(msg) exclude_indices.append(index) return local_contribution * self._property_scaling
def _calculate_local_contribution(self, index: int, exclude_indices: List[int] = []): """ Internal method to calculate the local contribution for one index. Parameters ---------- index : int lattice index exclude_indices previously calculated indices, these indices will be ignored in order to avoid double counting bonds """ local_cv = self.cpp_calc.get_local_cluster_vector( self.atoms.get_atomic_numbers(), index, exclude_indices) return np.dot(local_cv, self.cluster_expansion.parameters) @property def sublattices(self) -> Sublattices: """Sublattices of the calculators structure.""" sl = self.cluster_expansion._cluster_space.get_sublattices(self.atoms) return sl