ConfigurationManager(atoms, strict_constraints, sublattices, occupation_constraints=None)¶
ConfigurationManager store its own state of the configuration that are being sampled in the ensemble.
ConfigurationManager is responsible for all information and handling of the configuration.
- occupations (list of int) – The occupation of the configurations. The integers refer to elements via their number in the periodic table
- strict_constraints (list of list of int) – the strictest form of the allowed occupations.
- occupation_constraints (list of list of int) – optional occupation constraint to enfore a more stricter species occupation than what is allowed from the Calculator.
- sublattices (list of list of int) – the integers refer to lattice site indices in the configuration.
- occupation constraint not implemented
- add check that all sites in the different sublattices all have the same occupation constraint.
The atoms object.
Returns a tuple of a list of a random index in a specific sublattice and a list of the element to flip it to.
Parameters: Return type:
Returns a tuple of a list of two random indices in a specific sublattice and what elements they will occupy after a swap. The two indices refer to lattice sites and the indices will, if swapped, produce a new, different configuration that is allowed by the occupation constraints.
Parameters: sublattice (int) – The sublattice to pick indices from. Return type:
The occupation constraints for this configuration manager.
Update the element occupation of the configuration being sampled. This will change the state in both the configuration in the calculator and the state of configuration manager.
- list_of_sites (list of int) – list of indices of the configuration to change.
- list_of_elements (list of int) – list of elements to put on the lattice sites the indices refer to.
- change occupation
- change the element occupation