checkNumberOfRepetitions¶
- checkNumberOfRepetitions(configuration, max_interaction_range=None)¶
Method for automatic detection of the number of repetitions.
@param configuration : The configuration for which the repetitions should be calculated. @type : BulkConfiguration | MoleculeConfiguration | DeviceConfiguration.
@param max_interaction_range : The maximum range of the interactions. @type : PhysicalQuantity of type length. @default : None (pre-defined interaction range)
@return Tuple with the number of repetitions.
Usage Examples¶
Calculate and print the automatically detected repetition for a bulk configuration.
# -------------------------------------------------------------
# Bulk configuration
# -------------------------------------------------------------
# Set up lattice
lattice = FaceCenteredCubic(5.4306*Angstrom)
# Define elements
elements = [Silicon, Silicon]
# Define coordinates
fractional_coordinates = [[ 0. , 0. , 0. ],
[ 0.25, 0.25, 0.25]]
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates
)
# Calculate the automatically detected repetitions.
repetitions = checkNumberOfRepetitions(bulk_configuration)
# Print the result.
print(repetitions)
# Calculate the automatically detected repetitions, when a maximum interaction
# range is specified.
repetitions = checkNumberOfRepetitions(bulk_configuration,
max_interaction_range=10*Angstrom)
# Print the result.
print(repetitions)
Note that the repetition can also be calculated, when a maximum interaction range is specified as shown in the last two lines.