Fix: maintain consistency for HF reference (w/ or w/o BE potential)#201
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mscho527 wants to merge 2 commits into
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Fix: maintain consistency for HF reference (w/ or w/o BE potential)#201mscho527 wants to merge 2 commits into
mscho527 wants to merge 2 commits into
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As discovered by @lweisburn, this inconsistency leads to a higher discrepancy for CCSD (although FCI didn't). Now setting this as high priority |
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As discussed in subgroup meetings, we want to maintain consistency in the energy expression such that we consistently use HF 1-RDM calculated with BE potential or w/o BE potential as appropriate.