Related Issues (20)
- Derivative in Fourier space of real function not real HOT 2
- Integrate with GenericFFT HOT 1
- Reduce computation time for energy calculation HOT 5
- G_to_r/r_to_G -> ifft/fft?
- DFTK timer and multi threading HOT 2
- Type question HOT 1
- Failling CI HOT 5
- support for BEEF ensembles HOT 4
- Allow different number of bands for each k-point
- Test on forces derivatives is failing unexpectedly HOT 49
- Rename q=k+G to something else HOT 8
- Remove remaining ASE-dependent code
- Non-linear core correction HOT 9
- Possible grid issue with numerical pseudopotentials HOT 27
- Broken link HOT 1
- Unsure about role of `l_local` in UPF HOT 1
- Error with irrfbz_path HOT 1
- Use AD for the force computation? HOT 3
- SCF default tolerance should be on the density
- Serialisation test fails HOT 2
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from dftk.jl.