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Teemu Järvinen
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Making it to look better
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README.md

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This package is meant to calculate Vibration spectrum from molecular dynamics
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data. Mainly by using dipolemoment trajectory to calculate IR-spectrum or
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velocity trajectory to calculate powerspectrum.
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velocity trajectory to calculate power spectrum.
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Main user interface is `spectrum`-function that will calculate spectrum from
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given data that can be either dipole moments or velocites. Autocorrelation
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dipoles to a matrix and then calculate spectrum or just call `spectrum` with
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file name to get IR-spectrum right away.
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To calculate spectrum use
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### To calculate IR-spectrum use
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```
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using IRSpectrum
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# tstep is time step in fs
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# maxfreq is maximum frequency in wavenumbers
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spectrum(dipole_traj_file; tstep=0.5, maxfreq=4000)
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spectrum(path_to_cp2k_dipole_traj_file; tstep=0.5, maxfreq=4000)
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```

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