Skip to content

Documentation Updates for CompositeJK #3079

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.

Sign up for GitHub

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

Jump to bottom
Merged
loriab merged 1 commit into from
Dec 4, 2023
Merged

Documentation Updates for CompositeJK #3079

loriab merged 1 commit into from
Dec 4, 2023

Conversation

@davpoolechem
Copy link
Contributor

@davpoolechem davpoolechem commented Nov 16, 2023 •
edited
Loading

Description

This PR updates the documentation to reflect two aspects of the JK code:

  1. It mentions the SCF_TYPE naming option added as per CompositeJK Bonus: J-Only SCF_TYPE Specification for DFT #3001.
  2. It provides a warning regarding the current defaults for the COSX grids. From my testing, these grids are very crude in practical use, and cannot be expected to be accurate if high (e.g., chemical) accuracy is desired. The documentation is updated to reflect this.

User API & Changelog headlines

  • N/A

Dev notes & details

  • Updates documentation regarding SCF_TYPE selection and COSX grid issues.

Questions

  • N/A

TODO

  • Recommend tighter grid settings in contrast to the defaults.

Checklist

Status

  • Ready for review
  • Ready for merge

@davpoolechem davpoolechem marked this pull request as ready for review November 27, 2023 16:13
@loriab loriab added this to the Psi4 1.9 milestone Nov 27, 2023
@davpoolechem davpoolechem added this pull request to the merge queue Dec 4, 2023
@github-merge-queue github-merge-queue bot removed this pull request from the merge queue due to failed status checks Dec 4, 2023
@loriab loriab added this pull request to the merge queue Dec 4, 2023
Merged via the queue into psi4:master with commit 8e4ee09 Dec 4, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@jturney jturney jturney approved these changes

@loriab loriab loriab approved these changes

Assignees

No one assigned

Labels

documentation

Projects

None yet

Milestone

Psi4 1.9

Development

Successfully merging this pull request may close these issues.

3 participants

@davpoolechem @jturney @loriab