IRSpectrum.jl

This package is meant to calculate Vibration spectrum from molecular dynamics data. Mainly by using dipolemoment trajectory to calculate IR-spectrum or velocity trajectory to calculate power spectrum.

Main user interface is spectrum-function that will calculate spectrum from given data that can be either dipole moments or velocites. Autocorrelation function is calculated with Wiener-Khinchin Theorem and it is thus scaling with NlogN.

There are also special readers for CP2K dipole output. You can either read dipoles to a matrix and then calculate spectrum or just call spectrum with file name to get IR-spectrum right away.

Installation

pkg> registry add https://github.com/MatrixLabTools/PackageRegistry
pkg> add IRSpectrum

To calculate IR-spectrum use

using IRSpectrum

# tstep is time step in fs
# maxfreq is maximum frequency in wavenumbers
spectrum(path_to_cp2k_dipole_traj_file; tstep=0.5, maxfreq=4000)