Add ao_f12g12() and ao_double_commutator() for a quadruplet of bases #2987
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loriab
approved these changes
Jun 17, 2023
loriab
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jturney
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Jun 22, 2023
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Description
A small addition needed for an F12 code to work Python-side. Adds the ability to call
with an arbitrary combination of 4 bases (some combinations require
SCREENING == 'NONE'- see #2973). The other kinds of F12 integrals, e.g.ao_f12(), already have this functionality and just the two above types were missing.Dev notes & details
This minor PR should be completely orthogonal to the recent PRs from @EricaCMitchell. All of these PRs will be needed for the upcoming F12 codes.
Checklist
ctest -L quickpasses with no errorsStatus