Interface with DFT codes to calculate/analyze the irreducible representations of electronic states.

[hongyi-zhao]

It's well known that one of the most important applications of group representation theory in quantum mechanics is the analysis of irreducible representation of wave function of the system under study. Indisputably, it's a very meaningful thing to interface this package with other DFT codes or their auxiliary analysis tools, say, py4vasp, so that we can calculate and analysis the irreducible representations of electronic states based on the result of DFT calculation.

See here for some related discussion.

Regards,
Zhao

[lan496]

The treatment of symmetry actions on wavefunctions of each DFT code should be highly technical and need experience with its internal implementations.
I think separating these treatments from this package is better to minimize dependencies and code complexity.
Because this package is purposely released with a permissive license, I'm happy if someone experienced with the practical DFT implementation was interested in this package.

[hongyi-zhao]

The treatment of symmetry actions on wavefunctions of each DFT code should be highly technical and need experience with its internal implementations.

Below are some relevant reference implementations and discussions:

https://github.com/stepan-tsirkin/irrep
wannier-berri/wannier-berri#129