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Remove excessive basis set normalisation #2850
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Codecov Report
@@ Coverage Diff @@
## master #2850 +/- ##
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Coverage 99.63% 99.63%
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Files 252 252
Lines 20993 21004 +11
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+ Hits 20917 20928 +11
Misses 76 76
Continue to review full report at Codecov.
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Context:
This PR removes repetitive basis set normalisation steps in the DHF solver and modifies how the permutational symmetries are applied to avoid repetitive electron repulsion integral calculations. These modifications increase the efficiency of the non-differentiable workflow.
Description of the Change:
integrals.py
functions is skipped if the contraction coefficients are not differentiable.repulsion_tensor
function uses a more efficient method to keep track of permutational symmetries.Benefits:
The timing for performing Hartree-Fock calculations is improved significantly. The results are for computing the HF energy for water (26 spin-orbitals), ammonia (30 spin-orbitals) and methane (34 spin-orbitals) with the 6-31g basis set.
Possible Drawbacks:
Related GitHub Issues: