Fix the convergence check in self-consistent workflow #68
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Hi @t-reents, I ping you since you may also be interested in this. I am very sorry, but it passed rather unseen due to the tests always passing. At least you can either use caching or restart from the last Hubbard structure you managed to compute within the cycle. |
The convergence check on parameters had a bug in the logic. That logic would work for 1 Hubbard atom only, and that's the reason why this passed unseen in the tests. The fix is rather simple, and the new tests are tested again a case which made the old tests to make.
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t-reents
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Apr 24, 2024
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Thanks @t-reents ! Let me know if you find anything that was extremely unconverged. |
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The convergence check on parameters had a bug in the logic. That logic would work for 1 Hubbard atom only, and that's the reason why this passed unseen in the tests. The fix is rather simple, and the new tests are tested again a case which made the old tests to make.