Fix: Bug in EXX PW, nspin=2 due to wrong k-point index#6721
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mohanchen merged 313 commits intodeepmodeling:developfrom Nov 21, 2025
Merged
Fix: Bug in EXX PW, nspin=2 due to wrong k-point index#6721mohanchen merged 313 commits intodeepmodeling:developfrom
mohanchen merged 313 commits intodeepmodeling:developfrom
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Merge with develop
This reverts commit d7b402d.
… s matrices no longer needed
Merge with upstream
Resolve conflict
Merge with latest
This reverts commit a8d71b2.
mohanchen
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Nov 21, 2025
mohanchen
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Due to a wrong k-point index, when nspin=2, EXX PW acts spin-down orbitals at spin-up orbitals, resulting in wrong results.
This PR also fixes bug that abacus crashes when kpar couldn't divide the number of k-points