pydos¶
This module implements the functionality to calculate the phonon density of states (PDOS) from MD trajectories. For parsing output files into a format which is used here, see parse.py and test/* for examples. For a theory overview, see [1].
Other codes which do that are [2] and [3].
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Wrapper for |
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Interface to Fortran function _flib.vacf(). |
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Phonon DOS by FFT of the VACF or direct FFT of atomic velocities. |
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Reference implementation for calculating the VACF of velocities in 3d array vel. |
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Wrapper for |