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babbush / HistoricalFermiLib

This is repo where we developed FermiLib, which then became OpenFermion
Apache License 2.0
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Add iter method for MolecularCoefficients #36

Closed Spaceenter closed 7 years ago

Spaceenter commented 7 years ago

I didn't add no_conjugate_iter because I'm not quite sure about the symmetries for 2-body. Will do some search for that.

babbush commented 7 years ago

Hey @Spaceenter (i.e. Wei)

I approved this pull request because what you did looks good. It is a little different than how I was expecting you to do it but I actually like what you did even more than what I had in mind. This is cool.

Somewhere you asked a question about the symmetries (but I actually can't find where you made that comment). But I got it in my email. You asked me about the 2-body symmetry. Indeed, it is absolutely the case that h{pqrs} = h{srqp}. Note that these integrals are always real and Hamiltonians are Hermitian so that follows. But this is just one of multiple symmetries. I wrote some code to demonstrate this but I'm having trouble pasting it here (it gets weirdly formatted). I'll email it to you.