ClusterExpansionCalculator(atoms, cluster_expansion, name='Cluster Expansion Calculator', scaling=None)¶
Cluster expansion calculator.
Class for efficiently calculating the cluster expansion property for a specific structure
- atoms (ASE Atoms object) – the structure that the calculator can use to optimize the calculate functions.
- cluster_expansion (icet ClusterExpansion object) –
- name (str) – human readable identifier for this calculator
- scaling (float (default len(atoms))) – this scales the property that is gotten from cluster vector times ECIs. By default the cluster vector times ECIs is assumed to give property/atom and thus the default value is multiplied by number of atoms.
- add the real occupation constraints when that is setup in the cluster space.
ASE Atoms object.
Returns the sum of the contributions from the indices in the input list. local_indices refers to the lattice sites from which the local contributions should be summed up from. Occupations is the entire occupation vector.
- local_indices (list of int) – the lattice indices for which to obtain the local contribution
- occupations (list of int) – the entire occupation vector
Returns: Return type:
sum of contributions
Calculates the total property of the current configuration.
Parameters: occupations (list of int) – the entire occupation vector (i.e. list of atomic species) Returns: Return type: total value of the property Return type:
icet ClusterExpansion object.
A map from site to allowed species.
Set elements on the atoms object.
- indices (list of int) – The list refer to indice on the lattice.
- elements (list of int) – The elements to put on the corresponding lattice site.