Debug PySCF 2.13.0 (#191)#192
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Instead of raising an exception when "max_memory" gets incorrectly turned into "remaining memory", do a warning.
Since this is only ever passed with "remaining memory" rather than actual max memory, just add back the consumed memory that was just subtracted from it to get the "real" number.
Since there is an automatic pruning of linear dependencies now in core-module SCF.
The change from PySCF v2.12.0 is due to an irrelevant phase difference in the orbital basis; when the MO coefficients are replaced with the v2.12.0 values, the test passed. Therefore just update the references for the new phase.
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I convinced myself that the failing test in |
MatthewRHermes
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#193 fixed the last issue I couldn’t account for, thanks @kylebystrom!! |
sunqm
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May 14, 2026
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csf_fci(again)mo_coeffintrexiooccripbc/lnofor density matrix elements that differ between versions by scientifically irrelevant phasesThere are still two unit tests that I cannot make pass without changing either the tolerance of the check or the reference value itself, inpbc/lnoandpbc/pwscf. I wonder if anyone else has a commentary on those.