-
Notifications
You must be signed in to change notification settings - Fork 604
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Replace indexing with slicing in qchem integrals #4685
Conversation
Hello. You may have forgotten to update the changelog!
|
[sc-43000] |
Codecov ReportAll modified and coverable lines are covered by tests ✅
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
☔ View full report in Codecov by Sentry. |
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Thanks @soranjh! It looks really good 🎉
There was a problem hiding this comment.
Choose a reason for hiding this comment
The reason will be displayed to describe this comment to others. Learn more.
Seems like a straightforward change 👍
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 functionselectron_repulsion
and_hermite_coulomb
.Benefits:
Possible Drawbacks:
Related GitHub Issues: