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Fix test cases (10) after DIIS update #291

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fevangelista opened this issue Mar 27, 2022 · 1 comment
Open
10 tasks

Fix test cases (10) after DIIS update #291

fevangelista opened this issue Mar 27, 2022 · 1 comment

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@fevangelista
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fevangelista commented Mar 27, 2022 •
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In between updates in Psi4, ambit, and Forte (PR #290) some new errors appeared in the test cases. Investigate and fix.

  • ACI-12
  • AVAS-6 (this seems a discrepancy between SCF energies. Integrals to blame?)
  • DSRG-MRPT3-9
  • FCI-7 (Wrong value of M_s)
  • FCI-EX-1
  • MRDSRG-LDSRG2-DF-SEQ-4
  • MRDSRG-LDSRG2-QC-1
  • MRDSRG-PT2-4
  • MRDSRG-PT2-3
  • MRDSRG-SPIN-ADAPTED-PT2-4
@JonathonMisiewicz
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I just ran aci-12, and it passes locally.
output.txt

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@fevangelista @JonathonMisiewicz