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Feature: add a new parameter nelec_delta #3641

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merged 3 commits into from
Feb 28, 2024

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WHUweiqingzhou
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Fix #3135 from @xdzhu

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@dyzheng dyzheng left a comment

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LGTM

@dyzheng dyzheng merged commit 0d1fcde into deepmodeling:develop Feb 28, 2024
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@WHUweiqingzhou WHUweiqingzhou deleted the nelec_delta branch February 28, 2024 03:27
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xdzhu commented Feb 29, 2024

I have used the latest nelec_delta parameter to calculate my examples and compared the results with former results. It's obvious that the code is correct without any issues.

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a new parameter "nelec_delta" for easily changing the total number of electrons
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