implement SAP guess into slateratom#111
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Jun 20, 2026
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For backward compatibility the old guess should still be available (and so also with its original tests) in addition to the SAP option.
Co-authored-by: Ben Hourahine <bhourahine@gmail.com>
Co-authored-by: Ben Hourahine <bhourahine@gmail.com>
Co-authored-by: Ben Hourahine <bhourahine@gmail.com>
Co-authored-by: Ben Hourahine <bhourahine@gmail.com>
Co-authored-by: Ben Hourahine <bhourahine@gmail.com>
Co-authored-by: Ben Hourahine <bhourahine@gmail.com>
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As per insist of @aradi, I'm chopping the existing mega-pull-request up into coherent pieces. This one is the SAP guess from 10.1063/5.0004046. It's not supposed to solve any existing problem, but is just a nice thing to have in the XXIst century. I've also taken the liberty to make it the default guess now, or rather the only guess; please tell me if you object.
Two files in the tests had to be regenerated (B3LYP N-N and N-C) because there was some minor difference in the trailing numbers, nothing substantial AFAICS. All other tests passed right away.