Orbital contributions should be summed by orbital type

JaGeo / LobsterPy

Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

https://jageo.github.io/LobsterPy/

BSD 3-Clause "New" or "Revised" License

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Orbital contributions should be summed by orbital type #258

Closed JaGeo closed 2 months ago

JaGeo commented 6 months ago

We should report on s-p interactions instead of s-px, s-py, s-pz interactions and so on as the individual contributions don't have a real meaning unless you rotate the orbitals beforehand.

naik-aakash commented 5 months ago

Will work on this soon!

JaGeo commented 5 months ago

This is not urgent but nice to have