bsym.configuration_space¶
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class
bsym.configuration_space.
ConfigurationSpace
(objects, symmetry_group=None)[source]¶ Bases:
object
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enumerate_configurations
(generator, verbose=False)[source]¶ Find all symmetry inequivalent configurations within the set produced by generator.
Parameters: - generator (
generator
) – Generator object, that yields the configurations to search through. - (opt (verbose) – default=False): Print verbose output.
Returns: - A list of
Configuration
objects, for each symmetry inequivalent configuration.
Return type: unique_configurations (list)
- generator (
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unique_colourings
(colours, verbose=False)[source]¶ Find the symmetry inequivalent colourings for a given number of ‘colours’.
Parameters: - colours (list) – A list of each object that may be arranged zero or more times in this system.
- (opt (verbose) – default=False): Print verbose output.
Returns: - A list of
Configuration
objects, for each symmetry inequivalent colouring.
Return type: unique_colours (list)
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unique_configurations
(site_distribution, verbose=False, show_progress=False)[source]¶ Find the symmetry inequivalent configurations for a given population of objects.
Parameters: - site_distribution (dict) –
A dictionary that defines the number of each object to be arranged in this system.
e.g. for a system with four sites, with two occupied (denoted 1) and two unoccupied (denoted 0):
{ 1: 2, 0: 2 }
- (opt (show_progress) – default=False): Print verbose output.
- (opt – default=False): Show a progress bar. Setting to True gives a simple progress bar. Setting to “notebook” gives a Jupyter notebook compatible progress bar.
Returns: - A list of
Configuration
objects, for each symmetry inequivalent configuration.
Return type: unique_configurations (list)
- site_distribution (dict) –
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