Complex numbers?

[chillenb]

Sometimes orbital coefficients are complex, but JSON doesn't understand complex numbers. What do you think is a good way to deal with this?

[ghutchis]

At the moment, we've been optimizing for most use-cases in chemistry. Most quantum chemistry programs output real-valued orbital coefficients.

My suggestion would be to add a separate key for imaginary components, if they exist, e.g.
root["orbitals"]["moCoefficientsImaginary"]

or root["orbitals"]["alphaCoefficientsImaginary"]

I don't think QCSchema handles this case either.

[chillenb]

OK! Thanks for your suggestion; it's pretty sensible. I just wish JSON supported more numeric types.