Fix: If the number of NAOs for an angular momentum is 0, filter the NAOs in exx #5152
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good, there is also another issue related #3188 |
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@mohanchen this PR is ready for review, except precommit cannnot push format changes. |
mohanchen
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Sep 27, 2024
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Fix the bug in issue #5086 temporarily.
If all the angular momentums with 0 NAO are greater than that are non-zero, such as
2s 2p 1d 0f 0g, now it can be calculated correctly.But if any angular momentum with 0 NAO is less than that are non-zero, such as
2s 2p 0d 1f 0g, there still remains errors.