Fix: If the number of NAOs for an angular momentum is 0, filter the NAOs in exx #5092
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mohanchen
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the
Bugs (Exclude input and output)
dyzheng
reviewed
Sep 17, 2024
| { | ||
| for (int L=orbs[T].size()-1; L >= 0 ; L--) | ||
| { | ||
| if (orbs[T][L].size()>0) |
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This code looks confused to me, it looks only the L = orbs[T].size()-1 is used for the judgement, then break the loop or the orbs[T] will be resized in the L loop?
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If orbs[T] = 2s 2p 1d 0f 0g, it will transformed to 2s 2p 1d
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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.