Skip to content

Add MaxDeterminantGrid with full AngularGrid and AtomGrid integration#297

Open
alok-108 wants to merge 2 commits intotheochem:masterfrom
alok-108:feature/max-det-spherical-grid
Open

Add MaxDeterminantGrid with full AngularGrid and AtomGrid integration#297
alok-108 wants to merge 2 commits intotheochem:masterfrom
alok-108:feature/max-det-spherical-grid

Conversation

@alok-108
Copy link
Copy Markdown

Summary

Implemented MaxDeterminantGrid using maximum determinant (Fekete) points for spherical integration with positive weights and improved numerical stability.

Key Features

  • Integrated with AngularGrid and AtomGrid
    • Supports both degree and size initialization
    • Uses precomputed datasets

Validation

  • Verified sum weights = 4pi
    • Constant integration returns 4pi
    • Spherical harmonics validated across full range
    • All tests pass (79/79)

Fixes

  • Corrected spherical harmonic test coverage
    • Fixed Sphinx math formatting
    • Added notebook integration via .nblink

Notes

All tests and documentation build successfully in a clean environment.

@alok-108
Copy link
Copy Markdown
Author

Hi @PaulWAyers,

Would really appreciate your review whenever you get time. Happy to make any changes if needed!

1 similar comment
@alok-108
Copy link
Copy Markdown
Author

Hi @PaulWAyers,

Would really appreciate your review whenever you get time. Happy to make any changes if needed!

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.

1 participant