Parameters_GNEB

#include "Spirit/Parameters_GNEB.h"

Image Type

GNEB_IMAGE_NORMAL 0: Regular GNEB image type.

GNEB_IMAGE_CLIMBING 1: Climbing GNEB image type. Climbing images move towards maxima along the path.

GNEB_IMAGE_FALLING 2: Falling GNEB image type. Falling images move towards the closest minima.

GNEB_IMAGE_STATIONARY 3: Stationary GNEB image type. Stationary images are not influenced during a GNEB calculation.

Set Output

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 “<time>”, it will be the date-time of the creation of the state.

void Parameters_GNEB_Set_Output_Folder(State *state, const char *folder, int idx_chain = -1): Set the folder, where output files are placed.

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.

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

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

Set Parameters

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

void Parameters_GNEB_Set_Convergence(State *state, scalar 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.

void Parameters_GNEB_Set_Spring_Constant(State *state, scalar spring_constant, int idx_image = -1, int idx_chain = -1): Set the spring force constant.

void Parameters_GNEB_Set_Spring_Force_Ratio(State *state, scalar ratio, int idx_chain = -1): Set the ratio between energy and reaction coordinate.

void Parameters_GNEB_Set_Path_Shortening_Constant(State *state, scalar path_shortening_constant, int idx_chain = -1): Set the path shortening constant.

void Parameters_GNEB_Set_Moving_Endpoints(State *state, bool moving_endpoints, int idx_chain = -1): Set if moving endpoints should be used.

void Parameters_GNEB_Set_Translating_Endpoints(State *state, bool translating_endpoints, int idx_chain = -1): Set if attracting endpoints should be used.

void Parameters_GNEB_Set_Equilibrium_Delta_Rx(State *state, scalar delta_Rx_left, scalar delta_Rx_right, int idx_chain = -1): Set equilibrium Rx, used for the moving endpoints method.

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).

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.

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

const char *Parameters_GNEB_Get_Output_Tag(State *state, int idx_chain = -1): Returns the output file tag.

const char *Parameters_GNEB_Get_Output_Folder(State *state, int idx_chain = -1): Returns the output folder.

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.

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.

void Parameters_GNEB_Get_Output_Chain(State *state, bool *step, int *filetype, int idx_chain = -1): Retrieves the chain output settings.

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.

Set Parameters

scalar Parameters_GNEB_Get_Convergence(State *state, int idx_image = -1, int idx_chain = -1): Simulation Parameters.

scalar Parameters_GNEB_Get_Spring_Constant(State *state, int idx_image = -1, int idx_chain = -1): Returns the spring force constant.

scalar Parameters_GNEB_Get_Spring_Force_Ratio(State *state, int idx_chain = -1): Returns the spring force cratio of energy to reaction coordinate.

scalar Parameters_GNEB_Get_Path_Shortening_Constant(State *state, int idx_chain = -1): Return the path shortening constant.

bool Parameters_GNEB_Get_Moving_Endpoints(State *state, int idx_chain = -1): Return if moving endpoints are used.

bool Parameters_GNEB_Get_Translating_Endpoints(State *state, int idx_chain = -1): Set if translating endpoints are used.

void Parameters_GNEB_Get_Equilibrium_Delta_Rx(State *state, scalar *delta_Rx_left, scalar *delta_Rx_right, int idx_chain = -1): Get the equilibrium Rx, used for the moving endpoints method.

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.

int Parameters_GNEB_Get_N_Energy_Interpolations(State *state, int idx_chain = -1): Returns the number of energy values interpolated between images.