LLG Parameters

#include "Spirit/Parameters_LLG.h"

Set Output

Parameters_LLG_Set_Output_Tag

void Parameters_LLG_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_LLG_Set_Output_Folder

void Parameters_LLG_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_LLG_Set_Output_General

void Parameters_LLG_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_LLG_Set_Output_Energy

void Parameters_LLG_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_LLG_Set_Output_Configuration

void Parameters_LLG_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_LLG_Set_N_Iterations

void Parameters_LLG_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_LLG_Set_Direct_Minimization

void Parameters_LLG_Set_Direct_Minimization(State *state, bool direct, int idx_image=-1, int idx_chain=-1)

Set whether to minimise the energy without precession.

This only influences dynamics solvers, which will then perform pseudodynamics, simulating only the damping part of the LLG equation.

Parameters_LLG_Set_Convergence

void Parameters_LLG_Set_Convergence(State *state, float convergence, int idx_image=-1, int idx_chain=-1)

Set the convergence limit.

When the maximum absolute component value of the force drops below this value, the calculation is considered converged and will stop.

Parameters_LLG_Set_Time_Step

void Parameters_LLG_Set_Time_Step(State *state, float dt, int idx_image=-1, int idx_chain=-1)

Set the time step [ps] for the calculation.

Parameters_LLG_Set_Damping

void Parameters_LLG_Set_Damping(State *state, float damping, int idx_image=-1, int idx_chain=-1)

Set the Gilbert damping parameter [unitless].

Parameters_LLG_Set_STT

void Parameters_LLG_Set_STT(State *state, bool use_gradient, float magnitude, const float normal[3], int idx_image=-1, int idx_chain=-1)

Set the spin current configuration.

  • use_gradient: True: use the spatial gradient, False: monolayer approximation
  • magnitude: current strength
  • direction: current direction or polarisation direction, array of shape (3)

Parameters_LLG_Set_Temperature

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

Set the (homogeneous) base temperature [K].

Parameters_LLG_Set_Temperature_Gradient

void Parameters_LLG_Set_Temperature_Gradient(State *state, float inclination, const float direction[3], int idx_image=-1, int idx_chain=-1)

Set an additional temperature gradient.

  • gradient_inclination: inclination of the temperature gradient [K/a]
  • gradient_direction: direction of the temperature gradient, array of shape (3)

Get Output

Parameters_LLG_Get_Output_Tag

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

Returns the output file tag.

Parameters_LLG_Get_Output_Folder

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

Returns the output folder.

Parameters_LLG_Get_Output_General

void Parameters_LLG_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_LLG_Get_Output_Energy

void Parameters_LLG_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_LLG_Get_Output_Configuration

void Parameters_LLG_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_LLG_Get_N_Iterations

void Parameters_LLG_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_LLG_Get_Direct_Minimization

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

Returns whether only energy minimisation will be performed.

Parameters_LLG_Get_Convergence

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

Returns the convergence value.

Parameters_LLG_Get_Time_Step

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

Returns the time step [ps].

Parameters_LLG_Get_Damping

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

Returns the Gilbert damping parameter.

Parameters_LLG_Get_Temperature

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

Returns the global base temperature [K].

Parameters_LLG_Get_Temperature_Gradient

void Parameters_LLG_Get_Temperature_Gradient(State *state, float * direction, float normal[3], int idx_image=-1, int idx_chain=-1)

Retrieves the temperature gradient.

  • inclination of the temperature gradient [K/a]
  • direction of the temperature gradient, array of shape (3)

Parameters_LLG_Get_STT

void Parameters_LLG_Get_STT(State *state, bool * use_gradient, float * magnitude, float normal[3], int idx_image=-1, int idx_chain=-1)

Returns the spin current configuration.

  • magnitude
  • direction, array of shape (3)
  • whether the spatial gradient is used