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Feature: multi-k case support for out_dm=1 #6181

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Merged
merged 4 commits into from
May 2, 2025
Merged

Feature: multi-k case support for out_dm=1 #6181

merged 4 commits into from
May 2, 2025

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ErjieWu
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@ErjieWu ErjieWu commented May 1, 2025

Unit Tests and/or Case Tests for my changes

  • UT for out_dm=1 in multi-k case is added.

What's changed?

  • Fix a wrong output message in out_dm. (In docs, it says the output message in one line is NSPIN, but nspin*nk=nks in code instead. Now they are unified using the former one)
  • Add support of DMK output for multi-k case (out_dm=1).
  • Add WARNING_QUIT when Hexx files are not exist in hse restart calculations.

@mohanchen mohanchen added Input&Output Suitable for coders without knowing too many DFT details The Absolute Zero Reduce the "entropy" of the code to 0 DeePKS Issues related to the DeePKS Unit Tests/Integreate Tests Issues/PR related to unit tests and integrate tests labels May 2, 2025
@mohanchen mohanchen merged commit d266914 into deepmodeling:develop May 2, 2025
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@mohanchen mohanchen mohanchen approved these changes

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