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Cholesky when all vectors are kept

Open scemama opened this issue 9 months ago • 0 comments

I'm running QP on 16 H atoms with a TZ basis, and it stops with this message:

cholesky: rank_max reached 5120 3,385E-12 Program exited with code 134.

I changed "ao_cholesky_threshold" from 1e-12 up to 1e-10 in the ezfio dir, and now it runs.

scemama avatar Jul 15 '25 14:07 scemama