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Add guard for hsolver rank-deficient cases#7284

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mohanchen merged 2 commits into
deepmodeling:developfrom
Cstandardlib:fix/nbands-warning
Apr 26, 2026
Merged

Add guard for hsolver rank-deficient cases#7284
mohanchen merged 2 commits into
deepmodeling:developfrom
Cstandardlib:fix/nbands-warning

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@Cstandardlib Cstandardlib commented Apr 25, 2026

Linked Issue

Fix #7201

What's changed?

  • Add guard for rank-deficient cases, report and quit if number of plane waves is lower than nbands, which is nonsense.

Unit Tests and/or Case Tests for my changes

  • Add a death test for such failure.

If the LCAO basis set requires similar safeguards, please address that in a follow-up PR.

@Cstandardlib Cstandardlib changed the title Add guard for hsolver rand-deficient cases Add guard for hsolver rank-deficient cases Apr 25, 2026
@Cstandardlib Cstandardlib marked this pull request as ready for review April 25, 2026 15:13
Copilot AI review requested due to automatic review settings April 25, 2026 15:13
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@mohanchen mohanchen added Refactor Refactor ABACUS codes Bugs Bugs that only solvable with sufficient knowledge of DFT labels Apr 26, 2026
@mohanchen mohanchen merged commit 73462db into deepmodeling:develop Apr 26, 2026
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Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes

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Errors while running scf: "ERROR! Current core has no plane waves! Please reduce the cores." and "psi_norm <= 0."

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