Pol Febrer Calabozo

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Calculate psi values on a sparse grid, to accelerate multiple calculations.

Great! I'll try to amend things as we discussed. For now I was just making the branch functional again because I needed to use it.

Calculate psi values on a sparse grid, to accelerate multiple calculations.

If this went in, I'm not sure it is more expensive to compute the LDOS directly by squaring wavefunctions. It would be something like this: ```math \textbf{LDOS}(x, E) = (...

Calculate psi values on a sparse grid, to accelerate multiple calculations.

I noticed that $V^TV$ ($V$ being the matrix of psi values) was the overlap matrix. I know this is not the most efficient way, it is faster use fourier transforms....

Calculate psi values on a sparse grid, to accelerate multiple calculations.

I also leave this here. A working example of **how to compute the LDOS** using the proposal that I explained two comments above. Even though the occupations could have been...

Calculate psi values on a sparse grid, to accelerate multiple calculations.

This is now ready. As we discussed a long time ago, the only user-visible change is the addition of a `method` argument to `DensityMatrix.density`. The rest of things are private...

Calculate psi values on a sparse grid, to accelerate multiple calculations.

> I'll have a look at this in the coming weeks, shouldn't we move this to pure-python mode? Or? Yes, I can convert it

Calculate psi values on a sparse grid, to accelerate multiple calculations.

Thank youuu!!! Yes, that's why everything is private except for the `method` argument on `DensityMatrix.density`. That is probably the only thing we should worry about making stable. Do you agree...

Calculate psi values on a sparse grid, to accelerate multiple calculations.

What do you mean? How would you do it if there are two methods that do the same thing? One of them demands more computation and the other demands more...

Calculate psi values on a sparse grid, to accelerate multiple calculations.

What do you mean "after use"? Memory is cleared once you have finished computing all the products. This is unavoidable if you don't want to recompute the orbital values each...

Calculate psi values on a sparse grid, to accelerate multiple calculations.

> sorry, I had pre-assumed the orbital values were stored on the geometry Ah, no, `_orbital_values` returns an object containing all the values. And that is used in `density` to...