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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Update orbitalwise analysis #300

Closed naik-aakash closed 2 months ago

naik-aakash commented 2 months ago

Closes #258

Changes

  1. Orbital contributions are summed now (Eg: 2s- 3p orbital contribution consists of 2s-3px, 2s-3py, 2s-3py)
  2. Add some private utility methods in Analysis class to achieve this

Todo

naik-aakash commented 2 months ago

Updated condensed bonding analysis output for a single site

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Description text

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Updated output of Analysis.get_site_orbital_resolved_labels() method

This could be used for plotting sub-orbital data if users have aligned the orbitals in their LOBSTER calculations. Also, at this point, the output from here is used to generate the automatic interactive plots.

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Updated automatic interactive plot

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naik-aakash commented 2 months ago

Hi @JaGeo , I have added the example outputs now. Can also share other calculation outputs if desired. Just shared the output from one of the test files.

JaGeo commented 2 months ago

Could you test some more complex examples including d and f orbitals? Thx! @naik-aakash

JaGeo commented 2 months ago

@naik-aakash Should I directly release another version?

naik-aakash commented 2 months ago

Hi @JaGeo , wait I need to raise another PR with the kpoints note update in the docs