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The NMR tests fail a lot with around 5 place errors, both in CI (like this) and my local machine, which should be unrelated with this PR. |
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In #11 we found that the hstack in uhf nmr get_vind is incorrect for na != nb. I'm not very sure about what's the correct concatenation. After looking at pyscf's ucphf
https://github.com/pyscf/pyscf/blob/e8642fb7220248bd750c34ef6adf88a9744977ee/pyscf/scf/ucphf.py#L131
I think it's like reshape-last-two-dim-then-hstack. And this fix is verified by 1) pass the na=nb test 2) comparison with Gaussian, although getting not very exact match.