spirit.parameters.mc module

Monte Carlo (MC)

spirit.parameters.mc.get_iterations(p_state, idx_image=-1, idx_chain=-1): Returns the maximum number of iterations and the step size.

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

spirit.parameters.mc.get_metropolis_parameters(p_state, idx_image=-1, idx_chain=-1)

Returns the Metropolis algorithm configuration.

which trial step to use in the Metropolis algorithm: cone, full sphere, semi-classical, …
whether the cone angle is automatically adapted to achieve the set acceptance ratio
target acceptance ratio for the adaptive cone algorithm
the opening angle within which the spin is placed

spirit.parameters.mc.get_temperature(p_state, idx_image=-1, idx_chain=-1): Returns the global base temperature [K].

class spirit.parameters.mc.metropolis_parameters(step=1, use_adaptive_cone=True, target_acceptance_ratio=0.5, cone_angle=40)

Bases: Structure

Contains information about the metropolis_step.

cone_angle: Structure/Union member

step: Structure/Union member

target_acceptance_ratio: Structure/Union member

use_adaptive_cone: Structure/Union member

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

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

spirit.parameters.mc.set_metropolis_parameters(p_state, params=None, idx_image=-1, idx_chain=-1)

Configure the Metropolis parameters.

step: which trial step to use in the Metropolis algorithm: cone, full sphere, semi-classical, …
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
cone_angle: the opening angle within which the spin is placed

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

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

spirit.parameters.mc.set_output_folder(p_state, folder, idx_image=-1, idx_chain=-1): Set the folder, where output files are placed.

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.

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.

spirit.parameters.mc.set_temperature(p_state, temperature, idx_image=-1, idx_chain=-1): Set the global base temperature [K].