dftk.jl
https://github.com/juliamolsim/dftk.jl
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Help out
- Issues
- [WIP] Time-reversal symmetry for kpoint reduction
- Use time-reversal symmetry for orbitals at the gamma point
- Autodiff
- FourierTools
- LdosMixing for potential-based SCF
- Documentation of smearing options and its effect on energy and forces
- Setup performance tracking
- The kpoint symmetry and band plotting cleanup issue
- Non-collinear magnetism
- Document that it is not save to reuse SCF callbacks
- Docs
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