geom.functions.output

Functions

`error`(error_message)	Prints an error message and terminates execution.
`warn`(warning_message)	Prints an warning message and terminates execution.
`error_dir_axis`(dir_axis_input)	Prints an error message related to an unsupported axis input and exits.
`logfile_init`()	Initializes and opens a logfile for writing.
`logfile_close`(out_log)	Closes the logfile.
`print_geom`(molecule, output_file)	Saves molecular geometry to an XYZ file.
`print_optimization_starts`()	Prints a banner indicating the start of the distance optimization process.
`print_optimizing_distance`(distance)	Prints a message indicating that distance optimization is in progress.
`print_computed_distance`(dist)	Prints the computed distance after translation or optimization.
`print_convergence_achieved`(dist)	Prints a message indicating that convergence has been achieved.
`save_distance_opt`(out_log, distance, dist_new, ...)	Saves the optimized distance information in the logfile.
`print_normal_termination`(inp)	Prints a normal termination banner if the process completes successfully.
`print_min_dist`(inp, distance)	Prints the minimum distance between two geometries.
`print_geom_center`(inp, xyz_c)	Prints the geometrical center of a molecule.

Module Contents

geom.functions.output.error(error_message)[source]

Prints an error message and terminates execution.

Parameters:: error_message (str) – The error message to be displayed.
Returns:: The function exits the program.
Return type:: None

geom.functions.output.warn(warning_message)[source]

Prints an warning message and terminates execution.

Parameters:: warn_message (str) – The warning message to be displayed.
Returns:: The function prints a warning message.
Return type:: None

geom.functions.output.error_dir_axis(dir_axis_input)[source]

Prints an error message related to an unsupported axis input and exits.

Parameters:: dir_axis_input (str) – The invalid direction axis input.
Returns:: The function exits the program.
Return type:: None

Notes

Accepted values: +x, +y, +z, -x, -y, -z.

geom.functions.output.logfile_init()[source]

Initializes and opens a logfile for writing.

Returns:: An open logfile in write mode (logfile.txt).
Return type:: file object

geom.functions.output.logfile_close(out_log)[source]

Closes the logfile.

Parameters:: out_log (file object) – The logfile object to close.
Returns:: None

geom.functions.output.print_geom(molecule, output_file)[source]

Saves molecular geometry to an XYZ file.

Parameters:

molecule (molecule) – The molecule object containing atomic data.
output_file (str) – The name of the output XYZ file.

Returns:

The function writes the geometry to results_geom/{output_file}.xyz.

Return type:

None

Notes

The first line of the XYZ file contains the number of atoms.
The second line contains a header.
The atomic coordinates are printed with 8 decimal places.

geom.functions.output.print_optimization_starts()[source]

Prints a banner indicating the start of the distance optimization process.

Returns:: None

geom.functions.output.print_optimizing_distance(distance)[source]

Prints a message indicating that distance optimization is in progress.

Parameters:: distance (float) – The target distance for optimization.
Returns:: None

geom.functions.output.print_computed_distance(dist)[source]

Prints the computed distance after translation or optimization.

Parameters:: dist (float) – The computed distance.
Returns:: None

geom.functions.output.print_convergence_achieved(dist)[source]

Prints a message indicating that convergence has been achieved.

Parameters:: dist (float) – The final optimized distance.
Returns:: None

geom.functions.output.save_distance_opt(out_log, distance, dist_new, dir_axis_input)[source]

Saves the optimized distance information in the logfile.

Parameters:

out_log (file object) – The logfile object.
distance (float) – The initial distance target.
dist_new (float) – The final achieved distance.
dir_axis_input (str) – The translation or rotation axis.

Returns:

None

geom.functions.output.print_normal_termination(inp)[source]

Prints a normal termination banner if the process completes successfully.

Parameters:: inp (input_class) – The input class instance containing execution parameters.
Returns:: None

Notes

This function does not print if min_dist or geom_center calculations are performed.

geom.functions.output.print_min_dist(inp, distance)[source]

Prints the minimum distance between two geometries.

Parameters:

inp (input_class) – The input class instance containing file information.
distance (float) – The computed minimum distance.

Returns:

None

geom.functions.output.print_geom_center(inp, xyz_c)[source]

Prints the geometrical center of a molecule.

Parameters:

inp (input_class) – The input class instance containing file information.
xyz_c (list[float]) – The computed (x, y, z) coordinates of the geometrical center.

Returns:

None