Source code for hiphive.calculators.ase_calculator

"""Contains a calculator which given an arbitrary list of clusters and
associated force constants can calculate the energy and forces of a displaced
import numpy as np
import math

from ase.calculators.calculator import Calculator, all_changes
from ase.geometry import find_mic

from .numba_calc import cluster_force_contribution

[docs]class ForceConstantCalculator(Calculator): """This class provides an ASE calculator that can be used in conjunction with integrators and optimizers with the `atomic simulation environment (ASE) <>`_. To initialize an object of this class one must provide the ideal atomic configuration along with a compatible force constant model. Parameters ----------- atoms_ideal : ASE Atoms object ideal (reference) configuration (i.e. without displacements) fcs: ForceConstants object the ForceConstants object must be compatible with the ideal (reference) configuration """ implemented_properties = ['energy', 'forces'] def __init__(self, fcs): Calculator.__init__(self) if fcs.atoms is None: raise ValueError('ForceConstants has no atoms object') self.atoms_ideal = fcs.atoms.copy() # Nearest neighbor distance used as maximum displacement allowed, # stops exploding MD simulations. self.max_allowed_disp = 2 * np.min(sorted(np.unique( self.atoms_ideal.get_all_distances(mic=True).round(4)))[1]) self.force_constants = [] self.unique_representation = [] self.multiplicities = [] self.clusters = [] # The main idea is to precompute the prefactor and multiplicities of # belonging to each cluster for cluster, fc in fcs.get_fc_dict().items(): self.clusters.append(tuple(cluster)) assert fc.shape == (3,) * len(cluster) self.force_constants.append(fc) unique = np.unique(cluster, return_index=True, return_counts=True) self.unique_representation.append(unique) multiplicity =, unique[2]))) self.multiplicities.append(multiplicity)
[docs] def calculate(self, atoms=None, properties=['energy'], system_changes=all_changes): Calculator.calculate(self, atoms, properties, system_changes) self._check_atoms() self._compute_displacements() if 'forces' in properties or 'energy' in properties: E, forces = self.compute_energy_and_forces() self.results['forces'] = forces self.results['energy'] = E
def _check_atoms(self): """Check that the atomic configuration, with which the calculator is associated, is compatible with the ideal configuration provided during initialization.""" assert len(self.atoms) == len(self.atoms_ideal) assert all(self.atoms.numbers == self.atoms_ideal.numbers) def _compute_displacements(self): """Evaluate the atomic displacements between the current and the ideal (reference) configuration.""" displacements = [] for pos, ideal_pos in zip(self.atoms.positions, self.atoms_ideal.positions): v_ij = np.array([pos - ideal_pos]) displacements.append(find_mic(v_ij, self.atoms.cell, pbc=True)[0][0]) self.displacements = np.array(displacements) # sanity check that displacements are not too large max_disp = np.max(np.linalg.norm(self.displacements, axis=1)) if max_disp > self.max_allowed_disp: raise ValueError( 'Displacement {:.5f} larger than maximum allowed displacement' ' {:.5f}'.format(max_disp, self.max_allowed_disp))
[docs] def compute_energy_and_forces(self): """Compute energy and forces. Returns ------- float, list of 3-dimensional vectors energy and forces """ E = 0.0 forces = np.zeros((len(self.atoms), 3)) f = np.zeros(3) # Temporary storage of single force forces_tmp = np.zeros(forces.shape) for unique_repr, fc, multiplicity, cluster in \ zip(self.unique_representation, self.force_constants, self.multiplicities, self.clusters): order = len(cluster) fc = fc.flatten() fc_tmp = np.zeros(len(fc)) indices, positions, counts = unique_repr prefactors = np.array([-count/multiplicity for count in counts]) forces_tmp *= 0 cluster_force_contribution(positions, prefactors, len(prefactors), fc_tmp, fc, order, self.displacements, cluster, f, forces_tmp) for i in set(cluster): E += -[i], forces_tmp[i]) / order forces += forces_tmp return E, forces
def __repr__(self): fc_dict_str = '{{{}: {}, ...}}'.format( self.clusters[0], self.force_constants[0]) fcs_str = 'ForceConstants(fc_dict={}, atoms={!r})'.format( fc_dict_str, self.atoms_ideal) return 'ForceConstantCalculator({})'.format(fcs_str)