Minimum mode following (MMF)

spirit.parameters.mmf.get_iterations(p_state, idx_image=-1, idx_chain=-1)

Returns the maximum number of iterations and the step size.

spirit.parameters.mmf.get_n_mode_follow(p_state, idx_image=-1, idx_chain=-1)

Returns the index of the mode which to follow.

spirit.parameters.mmf.get_n_modes(p_state, idx_image=-1, idx_chain=-1)

Returns the number of modes calculated at each iteration.

spirit.parameters.mmf.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

spirit.parameters.mmf.set_n_mode_follow(p_state, n_mode, idx_image=-1, idx_chain=-1)

Set the index of the mode to follow.

spirit.parameters.mmf.set_n_modes(p_state, n_modes, idx_image=-1, idx_chain=-1)

Set the number of modes to be calculated at each iteration.

spirit.parameters.mmf.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

spirit.parameters.mmf.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

spirit.parameters.mmf.set_output_folder(p_state, folder, idx_image=-1, idx_chain=-1)

Set the folder, where output files are placed.

spirit.parameters.mmf.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.

spirit.parameters.mmf.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.