dftk.jl
https://github.com/juliamolsim/dftk.jl
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Help out
- Issues
- WIP Tabulate numerical-psp Fourier transforms via cubic spline
- Symmetrize over stars
- Threading defaults
- Symmetrize densities via precomputed symmetry stars
- Symmetries and response
- Add electric-field dielectric response (ε∞ / polarizability)
- Time to first solve and speeding up CI
- Separate wavefunction and density grids
- Use multithreading for PSP evaluations
- Speedup XC instantiation by cutting NLCCs
- Docs
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