feat: Add PM6 semi-empirical method support#730
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puzhichen wants to merge 77 commits intopyscf:masterfrom
Open
feat: Add PM6 semi-empirical method support#730puzhichen wants to merge 77 commits intopyscf:masterfrom
puzhichen wants to merge 77 commits intopyscf:masterfrom
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* add the rotation matrix for 2c1e
- simplify the diis - begin to add direct method
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Description
This PR introduces the implementation of the PM6 semi-empirical method, enabling GPU-accelerated PM6 calculations.
Key Changes