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Update document on external tools

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Atsushi Togo 2018-01-23 14:29:18 +09:00
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doc/external-tools.rst
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@ -12,6 +12,30 @@ of phonopy under current style of phonopy development. However
useful tools should be known. If developers want to use here to notify
their tools, please contact via the phonopy mailing list.
Phonopy-Spectroscopy
---------------------
Phonopy-Spectroscopy is a project to add the capability to simulate
vibrational spectra to the Phonopy code.
https://github.com/JMSkelton/Phonopy-Spectroscopy
Features
^^^^^^^^^
* Calculate infrared (IR) intensities from Phonopy or VASP calculations.
* Calculate Raman-activity tensors and scalar-averaged intensities within the far-from-resonance approximation.
* Prepare peak tables including assigning modes to irreducible representations (Phonopy interface).
* Output customisable simulated spectra with support for multiple unit systems and simulated instrumental broadening.
* Include first-principles mode linewidths from Phono3py calculations
(Phonopy interface).
Examples
^^^^^^^^
* https://github.com/JMSkelton/Phonopy-Spectroscopy/tree/master/Examples/a-SiO2
* https://github.com/JMSkelton/Phonopy-Spectroscopy/tree/master/Examples/Benzene-Derivatives
LADYtools
----------
@ -41,4 +65,3 @@ developed but the core features are in place and new users are
welcome.
https://github.com/ajjackson/ascii-phonons