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].

direct_pdos(vel, *args, **kwds)

Wrapper for pdos(..., method='direct', npad=1)

fvacf(vel[, m, method, nthreads])

Interface to Fortran function _flib.vacf().

pdos(vel[, dt, m, full_out, area, window, ...])

Phonon DOS by FFT of the VACF or direct FFT of atomic velocities.

pyvacf(vel[, m, method])

Reference implementation for calculating the VACF of velocities in 3d array vel.

vacf_pdos(vel, *args, **kwds)

Wrapper for pdos(..., method='vacf', mirr=True, npad=None)