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Fix: serach_radius is fixed to 0.01 Bohr in test_neighbor#3202

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Qianruipku merged 1 commit into
deepmodeling:developfrom
YuLiu98:test_neighbor
Nov 14, 2023
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Fix: serach_radius is fixed to 0.01 Bohr in test_neighbor#3202
Qianruipku merged 1 commit into
deepmodeling:developfrom
YuLiu98:test_neighbor

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@YuLiu98

@YuLiu98 YuLiu98 commented Nov 13, 2023

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  • Have you linked an issue with this 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)

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Fix #...

What's changed?

  • The search radius is fixed to 0.01 Bohr whatever the orbital file is because the orbital files are not read-in in the test_neighbor calculation. Now the search_radius must be specified to a positive value manually.

@YuLiu98 YuLiu98 requested a review from Qianruipku November 13, 2023 13:39
@Qianruipku Qianruipku merged commit 0ab38a7 into deepmodeling:develop Nov 14, 2023
@YuLiu98 YuLiu98 deleted the test_neighbor branch November 16, 2023 01:35
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2 participants