Single precision

[gustavojra]

While the integrals must be computed in double precision. They can be stored in single precision for post-HF computations.

We only need to modify the full-array functions. i.e. overlap(bs) (not overlap(bs, i,j)).

It would be nice to have something like:

julia> overlap(bs, precision=single)
...

To do that, we will just need to compute shell-wise terms in double precision and convert them to single precision. Maybe simply changing how the output array is created will get this done. See

GaussianBasis.jl/src/Integrals/OneElectron.jl

Line 54 in c474131

out = zeros(BS.nbas, BS.nbas)