GNEB Parameters¶
#include "Spirit/Parameters_GNEB.h"
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 iterationsinterpolated
: whether to write a file containing interpolated reaction coordinate and energy valuesdivide_by_nos
: whether to divide energies by the number of spinsadd_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 iterationsfiletype
: 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 iterationsn_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.