Dev stable #380
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Dev stable #380
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Pull Request Overview
This PR introduces several significant enhancements to the Quantum Package codebase, focusing on extra basis set functionality, improved TREXIO import capabilities, and various system improvements.
- Added comprehensive support for extra basis sets with new modules and functionality
- Enhanced TREXIO import with improved normalization handling and spherical/cartesian basis conversion
- Implemented various bug fixes and code improvements across multiple modules
Reviewed Changes
Copilot reviewed 143 out of 327 changed files in this pull request and generated 5 comments.
Show a summary per file
| File | Description |
|---|---|
| src/ao_extra_basis/* | Implements comprehensive extra basis set functionality with overlaps, integrals, and fitting capabilities |
| src/ao_basis_product/* | Adds basis of products of AOs for projector calculations |
| scripts/qp_import_trexio.py | Enhanced TREXIO import with better normalization and basis handling |
| src/ao_basis/* | Improved spherical/cartesian coordinate handling and normalization factors |
| ocaml/* | Enhanced OCaml interface with extra basis support and improved angular momentum handling |
| plugins/local/* | Various plugin improvements including bug fixes and enhanced functionality |
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Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
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