Skip to content

Conversation

@ndmeier25
Copy link
Member

I've traced it to the fact that the reference integrals were not updated after PMZ changes in commit c1fb5fb. I would be willing to bet the integrals generated now are more accurate than the original, so I re-ran them all.

Closes #13

@ndmeier25 ndmeier25 requested a review from joshkamm November 20, 2024 01:19
@joshkamm
Copy link
Member

joshkamm commented Nov 22, 2024

My own todo list:

  • Look through the changes
  • Try running a couple of the geometries and check that the integrals I get match closely with the new reference integrals

Copy link
Member

@joshkamm joshkamm left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

After including the changes you recently merged I'm still getting identical output to your new references on the few files I tested. I'm not sure how to verify whether the integrals are correct but I'm working on adding a test to make it easier to tell in the future whether code changes significantly impact the integrals.
#11

Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Does it make sense that the number of lines changed? I don't know so just asking. For each of the couple geometries I checked it seems like the number of lines in A shrinks by a similar factor but the number of lines in SENT and pVp remains the same.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

running examples doesn't match sample outputs

3 participants