File ivcoord_command.h

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Defines the Class IVCoordCommand class for displacing coordinates along imaginary modes.

Definition (commands/ivcoord_command.h)

Detailed Description

Le Nhan Pham

2026

Invocation: cck ivcoord [options] [file1.log file2.log …]

If no files are provided the current directory is scanned for .log / .out files.

Options: iamp <float> Displacement amplitude (default: 1.0) idirection <int> +1 = plus only, -1 = minus only, 0 = both (default: 1) param-file [path] Load ivcoord_parameters.params gen-ivcoord-params Write a template ivcoord_parameters.params and exit

Output is written to <parent_dir_basename>_ivcoord/ inside the parent directory of each input file. Output filenames: <stem>_p.xyz and/or <stem>_m.xyz.

Includes

Classes