GNEB Parameters

#include "Spirit/Parameters_GNEB.h"

GNEB_IMAGE_NORMAL

GNEB_IMAGE_NORMAL     0

Regular GNEB image type.

GNEB_IMAGE_CLIMBING

GNEB_IMAGE_CLIMBING   1

Climbing GNEB image type. Climbing images move towards maxima along the path.

GNEB_IMAGE_FALLING

GNEB_IMAGE_FALLING    2

Falling GNEB image type. Falling images move towards the closest minima.

GNEB_IMAGE_STATIONARY

GNEB_IMAGE_STATIONARY 3

Stationary GNEB image type. Stationary images are not influenced during a GNEB calculation.

Set Output

Parameters_GNEB_Set_Output_Tag

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

Set the tag placed in front of output file names.

If the tag is “

Parameters_GNEB_Set_Output_Folder

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

Set the folder, where output files are placed.

Parameters_GNEB_Set_Output_General

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

Set whether to write any output files at all.

Parameters_GNEB_Set_Output_Energies

void Parameters_GNEB_Set_Output_Energies(State *state, bool step, bool interpolated, bool divide_by_nos, bool add_readability_lines, int idx_chain=-1)

Set whether to write energy output files.

  • step: whether to write a new file after each set of iterations
  • interpolated: whether to write a file containing interpolated reaction coordinate and energy values
  • divide_by_nos: whether to divide energies by the number of spins
  • add_readability_lines: whether to separate columns by lines

Parameters_GNEB_Set_Output_Chain

void Parameters_GNEB_Set_Output_Chain(State *state, bool step, int filetype=IO_Fileformat_OVF_text, int idx_chain=-1)

Set whether to write chain output files.

  • step: whether to write a new file after each set of iterations
  • filetype: the format in which the data is written

Parameters_GNEB_Set_N_Iterations

void Parameters_GNEB_Set_N_Iterations(State *state, int n_iterations, int n_iterations_log, 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_GNEB_Set_Convergence

void Parameters_GNEB_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_GNEB_Set_Spring_Constant

void Parameters_GNEB_Set_Spring_Constant(State *state, float spring_constant, int idx_image=-1, int idx_chain=-1)

Set the spring force constant.

Parameters_GNEB_Set_Spring_Force_Ratio

void Parameters_GNEB_Set_Spring_Force_Ratio(State *state, float ratio, int idx_chain=-1)

Set the ratio between energy and reaction coordinate.

Parameters_GNEB_Set_Path_Shortening_Constant

void Parameters_GNEB_Set_Path_Shortening_Constant(State *state, float path_shortening_constant, int idx_chain=-1)

Set the path shortening constant.

Parameters_GNEB_Set_Climbing_Falling

void Parameters_GNEB_Set_Climbing_Falling(State *state, int image_type, int idx_image=-1, int idx_chain=-1)

Set the GNEB image type (see the integers defined above).

Parameters_GNEB_Set_Image_Type_Automatically

void Parameters_GNEB_Set_Image_Type_Automatically(State *state, int idx_chain=-1)

Automatically set GNEB image types.

Minima along the path will be set to falling, maxima to climbing and the rest to regular.

Parameters_GNEB_Set_N_Energy_Interpolations

void Parameters_GNEB_Set_N_Energy_Interpolations(State *state, int n, int idx_chain=-1)

Returns the maximum number of iterations and the step size.

Get Output

Parameters_GNEB_Get_Output_Tag

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

Returns the output file tag.

Parameters_GNEB_Get_Output_Folder

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

Returns the output folder.

Parameters_GNEB_Get_Output_General

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

Retrieves whether to write any output at all.

Parameters_GNEB_Get_Output_Energies

void Parameters_GNEB_Get_Output_Energies(State *state, bool * step, bool * interpolated, bool * divide_by_nos, bool * add_readability_lines, int idx_chain=-1)

Retrieves the energy output settings.

Parameters_GNEB_Get_Output_Chain

void Parameters_GNEB_Get_Output_Chain(State *state, bool * step, int * filetype, int idx_chain=-1)

Retrieves the chain output settings.

Parameters_GNEB_Get_N_Iterations

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

Returns the maximum number of iterations and the step size.

Get Parameters

Parameters_GNEB_Get_Convergence

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

Simulation Parameters

Parameters_GNEB_Get_Spring_Constant

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

Returns the spring force constant.

Parameters_GNEB_Get_Spring_Force_Ratio

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

Returns the spring force cratio of energy to reaction coordinate.

Parameters_GNEB_Get_Path_Shortening_Constant

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

Return the path shortening constant.

Parameters_GNEB_Get_Climbing_Falling

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

Returns the integer of whether an image is regular, climbing, falling, or stationary.

The integers are defined above.

Parameters_GNEB_Get_N_Energy_Interpolations

int Parameters_GNEB_Get_N_Energy_Interpolations(State *state, int idx_chain=-1)

Returns the number of energy values interpolated between images.