nomad-coe / nomad-simulations

A NOMAD plugin containing base sections for simulations.
https://nomad-coe.github.io/nomad-simulations/
Apache License 2.0
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Extract electronic properties from HoppingMatrix #62

Open JosePizarro3 opened 6 months ago

JosePizarro3 commented 6 months ago

I will add the diagonalization of the tight-binding Hamiltonian defined by HoppingMatrix in its normalize functions. We can extract a bunch of electronic properties in a more interoperable way.

@mohammadnakhaee once I have something, do you want to review it? We will finally use the database to diagonalize the Hamiltonian and get the properties instead of having to parse them.