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ITensor / ITensorChemistry.jl

Add-on package to ITensors.jl for chemistry.
MIT License
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Sure of the units in the README plot? #8

Open mwallerb opened 10 months ago

mwallerb commented 10 months ago

Hi,

Maybe I miss something trivial here, but are you guys sure of the units in the example in the readme?

If I remember my quantum chemistry correctly, the equilibrium distance in H2 should be around 1.4 a.u., but you give about half of that. Are you plotting this maybe in angstrom? Or this is the distance from the center of mass?

mtfishman commented 10 months ago

Thanks for pointing that out. We're using PySCF as a backend, which uses angstroms (https://pyscf.org/develop/ao2mo_developer.html), so probably that should be angstroms on that plot.

Unfortunately I can't install this package right now since I'm having trouble installing PySCF on my M1 MacBook using PythonCall.jl/CondaPkg.jl, so it's not so easy for me to update it. @GTorlai I think you made that plot, do you know if it should be atomic units or angstroms on that plot?