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GTO eval_gto functionality implementation#1

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ajz34 merged 35 commits intomainfrom
gto
Nov 27, 2025
Merged

GTO eval_gto functionality implementation#1
ajz34 merged 35 commits intomainfrom
gto

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@ajz34 ajz34 commented Nov 27, 2025

This PR will add eval_gto and eval_gto_spinor functionality, which corresponds to pyscf.gto.eval_gto or equilvantly mol.eval_ao.

This will probably be benefical to DFT.

Code is mostly translation from pyscf.lib.gto. So thanks to sunqm's code!
Also have some efficiency updates (usage of naive simd and calloc).

This PR is mostly for CI testing. Documentation and crate version update will be added in later commits to main.

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ajz34 commented Nov 27, 2025

Some notes on PySCF, may create issue/pr later at PySCF.

@ajz34 ajz34 merged commit abe3c60 into main Nov 27, 2025
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