Configuration manager¶
- class mchammer.ConfigurationManager(structure, sublattices)[source]¶
The ConfigurationManager owns and handles information pertaining to a configuration being sampled in a Monte Carlo simulation.
- Parameters:
structure (ase.Atoms) – configuration to be handled
sublattices (
Sublattices
) – sublattices class used to define allowed occupations and so on
Todo
revise docstrings
- get_flip_state(sublattice_index, allowed_species=None)[source]¶
Returns a site index and a new species for the site.
- Parameters:
sublattice_index (
int
) – index of sublattice from which to pick a siteallowed_species (
Optional
[List
[int
]]) – list of atomic numbers for allowed species
- Return type:
Tuple
[int
,int
]
- get_occupations_on_sublattice(sublattice_index)[source]¶
Returns the occupations on one sublattice.
- Parameters:
sublattice_index (
int
) – the sublattice for which the occupations should be returned- Return type:
List
[int
]
- get_swapped_state(sublattice_index, allowed_species=None)[source]¶
Returns two random sites (first element of tuple) and their occupation after a swap (second element of tuple). The new configuration will obey the occupation constraints associated with the configuration mananger.
- Parameters:
sublattice_index (
int
) – sublattice from which to pick sitesallowed_species (
Optional
[List
[int
]]) – list of atomic numbers for allowed species
- Return type:
Tuple
[List
[int
],List
[int
]]
- is_swap_possible(sublattice_index, allowed_species=None)[source]¶
Checks if swap is possible on specific sublattice.
- Parameters:
sublattice_index (
int
) – index of sublattice to be checkedallowed_species (
Optional
[List
[int
]]) – list of atomic numbers for allowed species
- Return type:
bool
- property sublattices: Sublattices¶
sublattices of the configuration
- update_occupations(sites, species)[source]¶
Updates the occupation vector of the configuration being sampled. This will change the state in both the configuration in the calculator and the configuration manager.
- Parameters:
sites (
List
[int
]) – indices of sites of the configuration to changespecies (
List
[int
]) – new occupations by atomic number