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Fix(test): correct lattice constant in STRU#7459

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mohanchen merged 1 commit into
deepmodeling:developfrom
wazichaoyingbi:fix-example-stru-lattice-constant
Jun 9, 2026
Merged

Fix(test): correct lattice constant in STRU#7459
mohanchen merged 1 commit into
deepmodeling:developfrom
wazichaoyingbi:fix-example-stru-lattice-constant

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@wazichaoyingbi

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Reminder

  • Have you linked an issue with this pull request?
  • [√] Have you added adequate unit tests and/or case tests for your pull request?
  • [√] Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix # tests/performance/P110_C2H6O_lcao/STRU, in this file the lattice constant is currently set to 1, but the calculation shows that this is too small, makes some atoms too close. The reasonable value should be 1.8897261254578281, that will make it closer to real ethanol.

Unit Tests and/or Case Tests for my changes

  • I have tested the changed version, 1.8897261254578281 is obviously more reasonable, the current version will make atoms too close and force too big.

What's changed?

  • Lattic constant in tests/performance/P110_C2H6O_lcao/STRU is set to 1.8897261254578281 instead of 1.

Any changes of core modules? (ignore if not applicable)

  • NO

@mohanchen mohanchen added the Tests/Examples Issues/PR related to unit tests and integrate tests label Jun 9, 2026
@mohanchen

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Good catch! Thanks for your contribution.

@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Jun 9, 2026
@mohanchen mohanchen merged commit 9b5ff76 into deepmodeling:develop Jun 9, 2026
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