Update to SAD routines and data #535
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…ing BSE functionality, and use fractionally-occupied spin-restricted DFT instead of symmetry-broken atomic UHF to determine SAD basis.
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so looks like the test failures are due to using too tight test tolerances compared to the actual precision |
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A bit too many failed tests for now. I have merged the fix to run tests in parallel. This should cure at least one problem. |
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Currently, the SAD guesses in MRChem have been generated using single-determinant HF on atoms. This easily leads to symmetry breaking, and therefore unpredictable guess performance. However, PySCF contains an implementation of fractionally-occupied spin-restricted DFT, which can be used to determine good symmetric atomic densities.
I have also refactored the Python routine in tools/sad.py to remove the needless dependency on Mendeleev (similar functionality is already present in the BSE), switched to full decontraction of the basis, and updated the basis set from the 3-21G basis to the modular AHGBS-7 basis set, which is larger and better converged. If you disagree with that change, I can also revert the basis to 3-21G, but still think it can be (i) decontracted and (ii) updated to a symmetric density.