DIIS #29
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DIIS #29
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ryanmrichard
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Jun 24, 2025
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I think having DIIS coupled to the loop is fine for now. Eventually, we probably want to hide it in the update step. My initial thoughts were the loop gets refactored to hold deques of wavefunctions, energies, and Fock operators, the the update PT takes the deque and can use the history if it so chooses. Deques would also simply factoring out the convergence checks as it would allow us to pass the history to the module.
Co-authored-by: Ryan Richard <[email protected]>
ryanmrichard
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Jun 24, 2025
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🚀 [bumpr] Bumped! |
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Description
Updates the SCF Loop procedure to optional use DIIS for convergence acceleration. Depends on NWChemEx/TensorWrapper#215.