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Fix: bug when nspin = 2, fixed smearing#3080

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Qianruipku merged 12 commits into
deepmodeling:developfrom
Qianruipku:hotfix2
Oct 24, 2023
Merged

Fix: bug when nspin = 2, fixed smearing#3080
Qianruipku merged 12 commits into
deepmodeling:developfrom
Qianruipku:hotfix2

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fix issue #3073
Reference QE code:
image

@dyzheng dyzheng linked an issue Oct 19, 2023 that may be closed by this pull request
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Comment thread source/module_elecstate/occupy.cpp

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Please fix the UT: elecstate_occupy

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This PR fixed the fixed smearing bug of TWO_EFERMI case which can be triggered by parameter "nupdown". This case is rarely used because NSPIN=2 usually set with metal or semiconductor structures.

@Qianruipku Qianruipku merged commit c8fdd3c into deepmodeling:develop Oct 24, 2023
@Qianruipku Qianruipku deleted the hotfix2 branch October 24, 2023 02:29
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Confusing population results calculated on di-Sulfur (S2) system

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