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ProjectQ-Framework / FermiLib

FermiLib: Open source software for analyzing fermionic quantum simulation algorithms
https://projectq.ch/
Apache License 2.0
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Remove orbital overlaps from molecular data #139

Closed jarrodmcc closed 7 years ago

jarrodmcc commented 7 years ago

This removes the orbital overlaps from the molecular data class. This is because we made a design decision to always work in orthonormal bases, so this is always just the trivial identity matrix. That is, it is up to the user or plugin to do this transformation before handing it off to FermiLib. If we decide to add in functionality for non-orthogonal basis sets, this can be added back later with the appropriate bells and whistles. Additionally a bug was causing previous versions to spit out the one-body integrals by mistake, so it is better in the short term to remove it as well.

babbush commented 7 years ago

This is five lines of code which I spoke to Jarrod about in person as he was writing. Why did you block?

damiansteiger commented 7 years ago

@jarrodmcc: Did you sign your new CLA?

babbush commented 7 years ago

Oh. Please send a new one to him right away and we will sign immediately.