Creating a realspace grid where atoms can be placed arbitrarily


I’m trying to construct a realspace grid with, say an s-orbital at each point (like the Gaussian Lobe basis) and place some atoms randomly in this grid.

Something similar to Arbitrary External potentials, but for different reasons.

I was thinking of using ghost atoms for each grid point without an atom. Are there are better ways of doing this?

Thank you for any recommendations!

I’m not sure what your goal is. Are you trying to run Gaussian lobe calculations? Why do you need a grid, if you only occupy a small random subset of it?

If you want to run a lobe calculation, then you just place ghost atoms on the lobe positions.