phoebe
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A high-performance framework for solving phonon and electron Boltzmann equations
I use Phoebe to calculate band structure of 3C-SiC，but it is inconsistent with phonopy. I tried to use QE's force constant (sic444.fc), phonopy's force constant (FORCE CONSTANT.hdf5) and phono3py's force...
We receive a lot of requests to implement four-phonon scattering processes in the phonon scattering matrix. While at present this isn't an active development target for us, to keep track...
ScaLAPACK is likely slower and more cumbersome to use. As we already have the blacs setup, we should see if it's possible to convert to ELPA.
HDF5 read write should be refactored for two key reasons: 1) HighFive has made changed a number of things in the syntax for their parallel read/write functionality. 2) We are...
The print input summary function is very unwieldy and overly complicated as it was at first done by hand. It should be updated to be part of the checkRequirements function...
There's an extra app in Phoebe for plotting el-ph matrix elements along a given path, written previously by Andrea. This should be updated with comments and given a mention in...
Currently, our test suite only does calculations for silicon, which does not have long-range correction values. Additionally, we do not test the 2d case. We should add small test cases...
Write an interface to use in phoebe the electron-phonon coupling computed by VASP.
Currently we read phonopy.yaml files using regular text parsing to avoid including a yaml library as an extra dependency. However, the phonopy formats often change, and this makes this part...
Based on what we already have, it should be simple to also include the phonon self energy correction due to the electron-phonon interaction. It will also need to be incorporated...