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[Refactor] Update init_wfc message to be user-friendly#6876

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mohanchen merged 1 commit intodeepmodeling:developfrom
Cstandardlib:feat/init-wfc
Jan 21, 2026
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[Refactor] Update init_wfc message to be user-friendly#6876
mohanchen merged 1 commit intodeepmodeling:developfrom
Cstandardlib:feat/init-wfc

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Fix #6875

What's changed?

  • Now do not quit if init_wfc is set to atomic(default) while no atomic wfcs are read from pseudopotentials, but leave a warning message and suggest using pseudopotential with PP_PSWFC or init_wfc=nao instead, and proceed with random.
  • Output starting wavefunction composition in all cases.

@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes labels Jan 21, 2026
@mohanchen mohanchen merged commit c76692f into deepmodeling:develop Jan 21, 2026
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@Cstandardlib Cstandardlib deleted the feat/init-wfc branch January 21, 2026 06:06
Flying-dragon-boxing pushed a commit to Flying-dragon-boxing/abacus-develop that referenced this pull request Jan 26, 2026
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Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes

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Proper design for init_wfc needed

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