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Replace indexing with slicing in qchem integrals #4685

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merged 6 commits into from
Oct 20, 2023
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soranjh
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@soranjh soranjh commented Oct 17, 2023

Context:
The qchem code for computing molecular integrals needs to be modified for a better compatibility with JAX as described here.

Description of the Change:
The function integrals.py is modified to replace indexing with slicing in the computationally expensive functions electron_repulsion and _hermite_coulomb.

Benefits:

Possible Drawbacks:

Related GitHub Issues:

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Hello. You may have forgotten to update the changelog!
Please edit doc/releases/changelog-dev.md with:

  • A one-to-two sentence description of the change. You may include a small working example for new features.
  • A link back to this PR.
  • Your name (or GitHub username) in the contributors section.

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soranjh commented Oct 17, 2023

[sc-43000]

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codecov bot commented Oct 17, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (c899d6d) 99.64% compared to head (3af5fcc) 99.64%.
Report is 1 commits behind head on master.

Additional details and impacted files
@@            Coverage Diff             @@
##           master    #4685      +/-   ##
==========================================
- Coverage   99.64%   99.64%   -0.01%     
==========================================
  Files         380      381       +1     
  Lines       34275    34056     -219     
==========================================
- Hits        34154    33934     -220     
- Misses        121      122       +1     
Files Coverage Δ
pennylane/qchem/integrals.py 100.00% <100.00%> (ø)
pennylane/templates/state_preparations/__init__.py 100.00% <100.00%> (ø)
...lane/templates/state_preparations/cosine_window.py 100.00% <100.00%> (ø)

... and 42 files with indirect coverage changes

☔ View full report in Codecov by Sentry.
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@soranjh soranjh added the qchem ⚛️ Related to the QChem package label Oct 19, 2023
@soranjh soranjh marked this pull request as ready for review October 19, 2023 14:15
@soranjh soranjh changed the title [WIP] replace indexing with slicing in qchem integrals Replace indexing with slicing in qchem integrals Oct 19, 2023
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@maliasadi maliasadi left a comment

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Thanks @soranjh! It looks really good 🎉

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@dime10 dime10 left a comment

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Seems like a straightforward change 👍

pennylane/qchem/integrals.py Show resolved Hide resolved
@mudit2812 mudit2812 added this to the v0.33 milestone Oct 20, 2023
@soranjh soranjh added the merge-ready ✔️ All tests pass and the PR is ready to be merged. label Oct 20, 2023
@mudit2812 mudit2812 enabled auto-merge (squash) October 20, 2023 17:49
@mudit2812 mudit2812 merged commit 7f560b5 into master Oct 20, 2023
33 checks passed
@mudit2812 mudit2812 deleted the qchem_jax_slicing branch October 20, 2023 18:08
@mlxd mlxd restored the qchem_jax_slicing branch October 20, 2023 21:14
@mlxd mlxd deleted the qchem_jax_slicing branch October 20, 2023 21:26
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5 participants