Feature: DeltaSpin for LCAO and PW base and DFTU for PW, both collinear and noncollinear spin - #7304

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dyzheng wants to merge 102 commits into

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dyzheng:feat/dftu-pw-port-v2

Commits on May 1, 2026

Feature(dftu-pw): add DeltaSpin strategy input parameters and relax DFT+U nspin validation
dyzheng
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a001659
Feature(dftu-pw): add DFT+U occupation matrix mixing in Charge_Mixing
dyzheng
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7f22e9b
Feature(dftu-pw): encapsulate Plus_U accessors and rewrite cal_occ_pw for nspin=1/2
dyzheng
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8739c88
Feature(deltaspin-pw): add npol support, lambda strategies, PW subspace, direction_only
dyzheng
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916fb90
Fix(dftu-pw): add npol=1 code paths for PW force/stress/onsite kernels
dyzheng
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285498a
Feature(dftu-pw): extend onsite projector and PW DFT+U/DeltaSpin for nspin=1/2
dyzheng
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4ab80fc
Feature(dftu-pw): wire LCAO operators and ESolver for DFT+U/DeltaSpin nspin=1/2
dyzheng
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e6dc14d
Refactor: vnl_pw simplification, remove TD_MovingGauge, minor module updates
dyzheng
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8a07ea6
Test(dftu-pw): add 17_DS_DFTU integration test suite
dyzheng
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d325791
Fix(tests): correct CASES_CPU.txt directory names and regenerate result.ref files
dyzheng
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82bbb59
Fix: remove stale use_paw parameter from HSolverPW/DiagoDavid calls
dyzheng
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73666a0
Docs: add DeltaSpin guide, sc_lambda_strategy/sc_direction_only params, PW DFT+U support
dyzheng
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9b72452

Commits on May 2, 2026

Commits on May 5, 2026

Commits on May 6, 2026

Commits on May 7, 2026

Commits on May 8, 2026

Fix(dftu-pw): use isk[ik] instead of ik >= nk/2 for spin channel selection in cal_occ_pw
dyzheng
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e3f10f5
Fix DFT+U locale double-counting with kpar>1
dyzheng
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73163aa
Fix DeltaSpin reduce_double_allpool using GlobalV::NPROC_IN_POOL
dyzheng
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4d567a4
Update test references for kpar>1 fix
dyzheng
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15459c6
Update nspin=4 test references after nproc_in_pool fix
dyzheng
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61f044c
Remove deprecated sc_scf_nmin parameter
dyzheng
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ab18634
Translate README.md comments from Chinese to English
dyzheng
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925a1b0
Translate Chinese comments to English across source files and test INPUTs
dyzheng
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5f220d3

Commits on May 11, 2026

Commits on May 12, 2026

Commits on May 13, 2026

Commits on May 14, 2026

Commits on May 15, 2026

test(17_DS_DFTU): shield 10 unstable cases in CI and overhaul README
dyzheng
committed
e2b66ef

Commits on May 18, 2026

Commits on May 20, 2026

Commits on May 21, 2026