Cluster space¶
ClusterSpace¶

class
hiphive.
ClusterSpace
(prototype_structure, cutoffs, config=None, **kwargs)[source]¶ Primitive object for handling clusters and force constants of a structure.
Parameters:  prototype_structure (ase.Atoms) – prototype structure; spglib will be used to find a suitable cell based on this structure.
 cutoffs (list or Cutoffs) – cutoff radii for different orders starting with second order
 config (Config object) – config object containing information on how the cluster space should be built, e.g. values for tolerances and if acoustic sum rules be enforced
 not config is given then kwargs can be used to specify (If) –
 acoustic_sum_rules (bool) – If True the aucostic sum rules will be enforced by constraining the parameters.
 symprec (float) – numerical precision that will be used for analyzing the symmetry (this parameter will be forwarded to spglib)
 length_scale (float) – This will be used as a normalization constant for the eigentensors
Examples
To instantiate a
ClusterSpace
object one has to specify a prototype structure and cutoff radii for each cluster order that should be included. For example the following snippet will set up aClusterSpace
object for a bodycenteredcubic (BCC) structure including second order terms up to a distance of 5 A and third order terms up to a distance of 4 A.>>> from ase.build import bulk >>> prim = bulk('W') >>> cs = ClusterSpace(prim, [5.0, 4.0])

acoustic_sum_rules
¶ True if acoustic sum rules are enforced
Type: bool

atom_list
¶ atoms inside the cutoff relative to the of the center cell
Type: BiMap

cluster_list
¶ clusters possible within the cutoff
Type: BiMap

get_parameter_indices
(order)[source]¶ Returns a list of the parameter indices associated with the requested order.
Parameters: order (int) – order for which to return the parameter indices Returns: list of parameter indices associated with the requested order Return type: list(int) Raises: ValueError
– if the order is not included in the cluster space

length_scale
¶ normalization constant of the force constants
Type: float

n_dofs
¶ number of free parameters in the model
If the sum rules are not enforced the number of DOFs is the same as the total number of eigentensors in all orbits.
Type: int

orbit_data
¶ detailed information for each orbit, e.g., cluster radius and atom types.
Type: list(dict)

orbits
¶ orbits associated with the lattice structure.
Type: list(Orbit)

permutations
¶ lookup for permutation references
Type: list(numpy.ndarray)

print_tables
()[source]¶ Prints table data, i.e. information as a function of order and nbody for the clusterspace.

read
()[source]¶ Reads a cluster space from file.
Parameters: f (str or file object) – name of input file (str) or stream to load from (file object)

rotation_matrices
¶ symmetry elements (3x3 matrices) representing rotations
Type: list(numpy.ndarray)

spacegroup
¶ space group of the lattice structure obtained from spglib
Type: str

symprec
¶ symprec value used when constructing the cluster space
Type: float

translation_vectors
¶ symmetry elements representing translations
Type: list(numpy.ndarray)

write
(fileobj)[source]¶ Writes cluster space to file.
The instance is saved into a custom format based on tarfiles. The resulting file will be a valid tar file and can be browsed by by a tar reader. The included objects are themself either pickles, npz or other tars.
Parameters: fileobj (str or filelike object) – If the input is a string a tar archive will be created in the current directory. Otherwise the input must be a valid file like object.

wyckoff_sites
¶ wyckoff sites in the primitive cell
Type: list
Cutoffs¶

class
hiphive.cutoffs.
CutoffMaximumBody
(cutoff_list, max_nbody)[source]¶ Specify cutofflist plus maximum body
Usefull when creating e.g. 6th order expansions but with only 3body interactions.
Parameters:  cutoff_list (list) – list of cutoffs for order 2, 3, etc. Must be in decresing order
 max_nbody (int) – No clusters containing more than max_nbody atoms will be generated

class
hiphive.cutoffs.
Cutoffs
(cutoff_matrix)[source]¶ This class maintains information about the cutoff configuration, i.e. which clusters will be included (=”inside cutoff”). It also encapsulates functionality that is used e.g., during cluster space construction.
Here, nbody refers to number of atoms in a cluster. For example the cluster (0011) is a twobody cluster of fourth order and the cluster (123) is a threebody cluster of third order.
Parameters: cutoff_matrix (numpy.ndarray) – the matrix element ij provides to the cutoff for order i+2 and nbody j+2; elements with j>i will be ignored 
cutoff_matrix
¶ copy of cutoff matrix
Type: numpy.ndarray

get_cutoff
(order, nbody)[source]¶ Returns cutoff for a given body and order.
Parameters:  order (int) –
 nbody (int) –
Raises: ValueError
– if order is not in ordersValueError
– if nbody is not in nbodiesValueError
– if nbody is larger than order
Returns: Return type: float

max_cutoff
¶ maximum cutoff
Type: float

max_nbody
¶ maximum body
Type: int

max_order
¶ maximum order
Type: int

nbodies
¶ allowed bodies
Type: list(int)

orders
¶ allowed orders
Type: list(int)


hiphive.cutoffs.
estimate_maximum_cutoff
(atoms, max_iter=11)[source]¶ Estimates the maximum possible cutoff given the atoms object
Parameters:  atoms (ase.Atoms) – structure used for checking compatibility with cutoff
 max_iter (int) – number of iterations in binary search

hiphive.cutoffs.
is_cutoff_allowed
(atoms, cutoff)[source]¶ Checks if atoms is compatible with cutoff
Parameters:  atoms (ase.Atoms) – structure used for checking compatibility with cutoff
 cutoff (float) – cutoff to be tested
Returns: True if cutoff compatible with atoms object, else False
Return type: bool