mulliken charge is Inequivalent

[Shen-Zhen-Xiong]

Describe the bug

issue_mulliken.tar.gz
Please see details from test case "issue_mulliken.tar.gz". While I calculate Sr2Mn2O6 systems and output mulliken.txt file, Total Charge on atom for two Mn is Unequal， one is 14.71, another is 13.28.

Expected behavior

No response

To Reproduce

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Environment

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Additional Context

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[WHUweiqingzhou]

hi @Shen-Zhen-Xiong,
we have fixed a bug about Mulliken charge in v3.5.3, have you tried the latest version?

[Shen-Zhen-Xiong]

Thanks your very much. I test the case in v3.5.1, when i try the v3.5.3, it is ok

[WHUweiqingzhou]

This bug has been fixed by PR #3503.