ClusterSpace(atoms, cutoffs, chemical_symbols, Mi=None, verbosity=0)¶
This class provides functionality for generating and maintaining cluster spaces.
- atoms (ASE Atoms object / icet Structure object (bi-optional)) – atomic configuration
- cutoffs (list of floats) – cutoff radii per order that define the cluster space
- chemical_symbols (list of strings) – list of chemical symbols, each of which must map to an element of the periodic table
- Mi (list / dictionary / int) –
- if a list is provided, it must contain as many elements as there are sites and each element represents the number of allowed components on the respective site
- if a dictionary is provided the key represent the site index and the value the number of allowed components
- if a single int is provided each site the number of allowed components will be set to Mi for sites in the structure
- verbosity (int) – verbosity level
list of str – list of elements considered
list – cutoffs used for initializing the cluster space
Returns list of species associated with cluster space as chemical symbols.
Returns the cluster vector for a structure.
Parameters: atoms (ASE Atoms object) – atomic configuration Returns: the cluster vector Return type: NumPy array
Return the number of orbits by order.
Returns: the key represents the order, the value represents the number of orbits Return type: dictionary (ordered)
list of dicts – list of orbits ith information regarding order, radius, multiplicity etc
ASE Atoms object – primitive structure on which the cluster space is based
Print an overview of the cluster space in terms of the orbits (order, radius, multiplicity etc).
Reads cluster space from filename.
Parameters: filename (
str) – name of file from which to read cluster space
Retrieves information concerning the singlets in the input structure.
- atoms (
Atoms) – atomic configuration
- return_cluster_space (
bool) – if True return the cluster space created during the process
- list of dicts – each dictionary in the list represents one orbit
- ClusterSpace object (optional) – cluster space created during the process
- atoms (
Visualize singlets in a structure using the ASE graphical user interface.
- atoms (ASE Atoms object) – atomic configuration
- to_primitive (boolean) – if True the input structure will be reduced to its primitive unit cell before processing