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Improve performance of computing molecular integrals and Hamiltonian #2316
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Codecov Report
@@ Coverage Diff @@
## master #2316 +/- ##
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Coverage 99.42% 99.42%
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Files 243 243
Lines 18322 18324 +2
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+ Hits 18216 18218 +2
Misses 106 106
Continue to review full report at Codecov.
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Pretty straight forward, just a few clarifications.
Thanks,
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Looks good @soranjh!
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Looks good to go
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Just double-check if using t == 0
or t == 0.0
is better. Otherwise good to go! Beautiful PR identifying a simple and very impactful change
Context:
The PR improves the performance of computing the electron repulsion integral and simplifying the qubit Hamiltonian.
Description of the Change:
electron_repulsion
function contained repeated calls inside nestedfor
loops. These steps are now taken out of the oops and are computed only once._hermite_coulomb
function also contained a loop for computing the Boys function which is now removed and the Boys function is called once for evaluating an array. The_boys
function is modified to adopt with this change.simplify
function has more efficient ways for accessing the Hamiltonian terms..Benefits:
The efficiency of building a molecular Hamiltonian is improved significantly.
Possible Drawbacks:
NA
Related GitHub Issues:
NA