analysis.vibrational

Vibrational analysis tools.

Submodules

• api
• exceptions
• vibrational_analysis
• vibrational_input_file_reader

Summary

__all__ Classes:

VibrationalAnalysisInputFileReader	A class to read input files for vibrational analysis.
VibrationalAnalysisResult	Result container for a vibrational analysis.

__all__ Functions:

calculate	Calculate wavenumbers, force constants, reduced masses and normal modes.
read_hessian_file	Read a plain square Hessian matrix.
select_mode_indices	Select mode indices from a user-facing one-based mode selection.
vibrations	Run vibrational analysis from an input file.
write_calculate_output	Write the tabular vibrational analysis output.
write_extxyz_modes	Write selected normal modes to one extended XYZ file.
write_normal_modes	Write normal modes in matrix form.
write_xyz_modes	Write one sinusoidal XYZ trajectory per selected normal mode.