MC Parameters

#include "Spirit/Parameters_MC.h"

Set

Parameters_MC_Set_Output_Tag

void Parameters_MC_Set_Output_Tag(State *state, const char * tag, int idx_image=-1, int idx_chain=-1)

Set the tag placed in front of output file names.

If the tag is “

Parameters_MC_Set_Output_Folder

void Parameters_MC_Set_Output_Folder(State *state, const char * folder, int idx_image=-1, int idx_chain=-1)

Set the folder, where output files are placed.

Parameters_MC_Set_Output_General

void Parameters_MC_Set_Output_General(State *state, bool any, bool initial, bool final, int idx_image=-1, int idx_chain=-1)

Set whether to write any output files at all.

Parameters_MC_Set_Output_Energy

void Parameters_MC_Set_Output_Energy(State *state, bool energy_step, bool energy_archive, bool energy_spin_resolved, bool energy_divide_by_nos, bool energy_add_readability_lines, int idx_image=-1, int 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

Parameters_MC_Set_Output_Configuration

void Parameters_MC_Set_Output_Configuration(State *state, bool configuration_step, bool configuration_archive, int configuration_filetype=IO_Fileformat_OVF_text, int idx_image=-1, int 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

Parameters_MC_Set_N_Iterations

void Parameters_MC_Set_N_Iterations(State *state, int n_iterations, int n_iterations_log, int idx_image=-1, int 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

Set Parameters

Parameters_MC_Set_Temperature

void Parameters_MC_Set_Temperature(State *state, float T, int idx_image=-1, int idx_chain=-1)

Set the (homogeneous) base temperature [K].

Parameters_MC_Set_Metropolis_Cone

void Parameters_MC_Set_Metropolis_Cone(State *state, bool cone, float cone_angle, bool adaptive_cone, float target_acceptance_ratio, int idx_image=-1, int 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

Parameters_MC_Set_Random_Sample

void Parameters_MC_Set_Random_Sample(State *state, bool random_sample, int idx_image=-1, int idx_chain=-1)

Set whether spins should be sampled randomly or in sequence.

Get Output

Parameters_MC_Get_Output_Tag

const char * Parameters_MC_Get_Output_Tag(State *state, int idx_image=-1, int idx_chain=-1)

Returns the output file tag.

Parameters_MC_Get_Output_Folder

const char * Parameters_MC_Get_Output_Folder(State *state, int idx_image=-1, int idx_chain=-1)

Returns the output folder.

Parameters_MC_Get_Output_General

void Parameters_MC_Get_Output_General(State *state, bool * any, bool * initial, bool * final, int idx_image=-1, int idx_chain=-1)

Retrieves whether to write any output at all.

Parameters_MC_Get_Output_Energy

void Parameters_MC_Get_Output_Energy(State *state, bool * energy_step, bool * energy_archive, bool * energy_spin_resolved, bool * energy_divide_by_nos, bool * energy_add_readability_lines, int idx_image=-1, int idx_chain=-1)

Retrieves the energy output settings.

Parameters_MC_Get_Output_Configuration

void Parameters_MC_Get_Output_Configuration(State *state, bool * configuration_step, bool * configuration_archive, int * configuration_filetype, int idx_image=-1, int idx_chain=-1)

Retrieves the spin configuration output settings.

Parameters_MC_Get_N_Iterations

void Parameters_MC_Get_N_Iterations(State *state, int * iterations, int * iterations_log, int idx_image=-1, int idx_chain=-1)

Returns the maximum number of iterations and the step size.

Get Parameters

Parameters_MC_Get_Temperature

float Parameters_MC_Get_Temperature(State *state, int idx_image=-1, int idx_chain=-1)

Returns the global base temperature [K].

Parameters_MC_Get_Metropolis_Cone

void Parameters_MC_Get_Metropolis_Cone(State *state, bool * cone, float * cone_angle, bool * adaptive_cone, float * target_acceptance_ratio, int idx_image=-1, int 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

Parameters_MC_Get_Random_Sample

bool Parameters_MC_Get_Random_Sample(State *state, int idx_image=-1, int idx_chain=-1)

Returns whether spins should be sampled randomly or in sequence.