azadoks / atomicpotentials.jl Goto Github PK

Hankel.jl looks like a nice generalized package for doing the Hankel-Bessel / radial Fourier transforms for pseudopotential quantities.

It, however, requires that f(r) is evaluated on a grid specified by the planned transform, so interpolation would be required.
Looking into the package's GPU compatability would also be useful.
Using the QDHT might not give exactly the same transform as other codes, especially when the pseudopotential quantities don't decay properly to zero on the domain provided by the pseudopotential files (looking at you, Pseudo-Dojo psp8).

Would remove the need for

• Interpolation/?
• fast_sphericalbesselj.jl
• NumericalQuadrature/