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
- sdata + DM matrices
- An eigenstate iterator may be interesting(?)
- Complex band structure
- Make sile rules more flexible
- Use pipe method in dispatch methods
- NEGF contours from sisl
- Check common symmetries in Geometry and Grid
- Change topyamg to tolinearsystem
- siles should inherit from https://docs.python.org/3/library/io.html#class-hierarchy
- Computing DM from H through eigenstates.
- Docs
- Python not yet supported