Monte Carlo (MC)¶
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spirit.parameters.mc.
get_iterations
(p_state, idx_image=-1, idx_chain=-1)¶ Returns the maximum number of iterations and the step size.
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spirit.parameters.mc.
get_metropolis_cone
(p_state, idx_image=-1, idx_chain=-1)¶ Returns the Metropolis algorithm configuration.
- whether the spins are displaced within a cone (otherwise: on the entire unit sphere)
- the opening angle within which the spin is placed
- whether the cone angle is automatically adapted to achieve the set acceptance ratio
- target acceptance ratio for the adaptive cone algorithm
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spirit.parameters.mc.
get_temperature
(p_state, idx_image=-1, idx_chain=-1)¶ Returns the global base temperature [K].
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spirit.parameters.mc.
set_iterations
(p_state, n_iterations, n_iterations_log, idx_image=-1, idx_chain=-1)¶ Set the number of iterations and how often to log and write output.
- n_iterations: the maximum number of iterations
- n_iterations_log: the number of iterations after which status is logged and output written
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spirit.parameters.mc.
set_metropolis_cone
(p_state, use_cone=True, cone_angle=40, use_adaptive_cone=True, target_acceptance_ratio=0.5, idx_image=-1, idx_chain=-1)¶ Configure the Metropolis parameters.
- use_cone: whether to displace the spins within a cone (otherwise: on the entire unit sphere)
- cone_angle: the opening angle within which the spin is placed
- use_adaptive_cone: automatically adapt the cone angle to achieve the set acceptance ratio
- target_acceptance_ratio: target acceptance ratio for the adaptive cone algorithm
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spirit.parameters.mc.
set_output_configuration
(p_state, step=False, archive=True, filetype=3, idx_image=-1, idx_chain=-1)¶ Set whether to write spin configuration output files.
- step: whether to write a new file after each set of iterations
- archive: whether to append to an archive file after each set of iterations
- filetype: the format in which the data is written
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spirit.parameters.mc.
set_output_energy
(p_state, step=False, archive=True, spin_resolved=False, divide_by_nos=True, add_readability_lines=True, idx_image=-1, idx_chain=-1)¶ Set whether to write energy output files.
- step: whether to write a new file after each set of iterations
- archive: whether to append to an archive file after each set of iterations
- spin_resolved: whether to write a file containing the energy of each spin
- divide_by_nos: whether to divide energies by the number of spins
- add_readability_lines: whether to separate columns by lines
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spirit.parameters.mc.
set_output_folder
(p_state, folder, idx_image=-1, idx_chain=-1)¶ Set the folder, where output files are placed.
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spirit.parameters.mc.
set_output_general
(p_state, any=True, initial=False, final=False, idx_image=-1, idx_chain=-1)¶ Set whether to write any output files at all.
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spirit.parameters.mc.
set_output_tag
(p_state, tag, idx_image=-1, idx_chain=-1)¶ Set the tag placed in front of output file names.
If the tag is “<time>”, it will be the date-time of the creation of the state.
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spirit.parameters.mc.
set_temperature
(p_state, temperature, idx_image=-1, idx_chain=-1)¶ Set the global base temperature [K].