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.