sisl
https://github.com/zerothi/sisl
Python
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
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- Issues
- Commonly used tight-binding models
- Plotting bond/orbital-current maps sisl.viz
- Reuse orbital products in density calculation for multiple DMs
- Atoms without orbitals?
- Bond completion (or saturation)
- Berry flux over BZ
- 2D band structures.
- sanitize_orbs with categories
- Creating DM from EigenstateElectron object
- I/O from and to (online) databases
- Docs
- Python not yet supported