Creating a realspace grid where atoms can be placed arbitrarily

1

Hello!

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!

2

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.