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Fix::Change the gamma_only_lcao when nspin=4 #5322

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Merged
merged 3 commits into from
Oct 23, 2024
Merged

Fix::Change the gamma_only_lcao when nspin=4 #5322

merged 3 commits into from
Oct 23, 2024

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@A-006 A-006 commented Oct 22, 2024

Linked Issue

Fix #5321

Unit Tests and/or Case Tests for my changes

  • Add a unit test in read_input_item_test.cpp for the LCAO type when nspin=4 and gamma_only=1.

What's changed?

  • When nspin == 4 and gamma_only == 1 in the LCAO type, the current calculation is not supported. In the last PR, the notice indicating this limitation was deleted.

@A-006 A-006 marked this pull request as draft October 22, 2024 08:29
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Oct 22, 2024
@A-006 A-006 marked this pull request as ready for review October 23, 2024 04:15
@A-006 A-006 requested a review from Qianruipku October 23, 2024 04:15
@A-006 A-006 changed the title Refactor::Change the gamma_only_lcao when nspin=4 Fix::Change the gamma_only_lcao when nspin=4 Oct 23, 2024
@mohanchen mohanchen merged commit 55c5afb into deepmodeling:develop Oct 23, 2024
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Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@A-006 @mohanchen @Fisherd99
change the gamma_only_lcao when nspin=4 (deepmodeling#5322)
979d8c8 
Co-authored-by: Mohan Chen <[email protected]>
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@mohanchen mohanchen mohanchen approved these changes

@Qianruipku Qianruipku Awaiting requested review from Qianruipku

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