[test] vector calculus on periodic funcitons

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

115 stars 40 forks source link

[test] vector calculus on periodic funcitons #957

Closed toxa81 closed 5 months ago

toxa81 commented 5 months ago

Two expressions for GGA potential both for regular-spaced FFT grid and muffin-tins. This is controlled by switch in the settings section. Fixed a few minor issues for complex Smooth_periodic_function.

toxa81 commented 5 months ago

TODO: laplacian formulation for magnetic case for both regular FFT grid and muffin-tins

simonpintarelli commented 5 months ago

I think it's good to have the option for experimenting.

What about having

Smooth_periodic_function to_rg(Smooth_periodic_function&& f)
{
  f.fft_transform(1);
  return f;
}

instead of the toggle switch to gradient, laplacian?