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brucefan1983 / GPUMD

Graphics Processing Units Molecular Dynamics
https://gpumd.org/dev
GNU General Public License v3.0
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add a command to compute the phonon participation ratio #128

Closed brucefan1983 closed 2 years ago

brucefan1983 commented 2 years ago

This is good for studying phonon localization. Aim to finish this upon releasing GPUMD-v3.0.

brucefan1983 commented 2 years ago

There is no need to implement this within GPUMD, as it can be done by post-processing. See this tutoral by Penghua Ying: https://github.com/hityingph/Tutorial-on-atomic-simulations