[lanshuyue]

Reminder

• I have read AGENTS.md and docs/developers_guide/agent_governance.md.
• I have linked an issue or explained why this PR does not need one.
• I have added adequate unit tests and/or case tests, or explained why not.
• I have listed the exact verification commands run and their results.
• I have described user-visible behavior changes, including INPUT parameter changes.
• I have explained core-module impact for ESolver, HSolver, ElecState, Hamilt, Operator, Psi, or other source/ changes.
• I have requested any needed governance exception below.

Base update

#8196 has been merged as 370ba685e. This branch was rebased onto that commit, so the PR contains only the DFT+U lifecycle fix.

Linked Issue

Fixes #8197

Unit Tests and/or Case Tests for my changes

• Commands run:
  • cmake --build build -j2 --target abacus_basic_para MODULE_PW_dftu_base_test
  • env OMP_NUM_THREADS=1 ctest --test-dir build --output-on-failure -R '^MODULE_PW_dftu_base_test$'
  • env OMP_NUM_THREADS=1 ../integrate/Autotest.sh -a /home/lanshuyue/abacus/ABACUS/abacus-develop/build/abacus_basic_para -r '^relax_dftu_spin[24]$' -n 4 -o 1 -j 1 (from tests/01_PW)
  • bash -n tests/integrate/validation_tools/props_basic.sh
  • git diff --check upstream/develop...HEAD
  • python3 tools/03_code_analysis/agent_governance_check.py --base upstream/develop --head HEAD --format text
• Result summary:
  • Local CPU/MPI build passed after rebasing onto the merged Refactor DFT+U compact occupation writer #8196.
  • DFT+U unit test passed.
  • Existing relax_dftu_spin2 and relax_dftu_spin4 cases passed all 8 numerical checks.
  • Shell syntax and whitespace checks passed.
  • Governance check reported warnings only: global references are migration-neutral with a net reduction of four, and the no-docs rationale is documented below.
• Checks not run, with reason:
  • pre-commit was not run locally because it is not installed in the local environment.

What's changed?

• Move PW Plus_U_Base::init_base() from per-ionic-step before_scf() setup to ESolver_KS_PW::before_all_runners(), matching the LCAO initialization lifecycle.
• Read initial occupation data during run initialization instead of reconstructing DFT+U base state at every relaxation step.
• Preserve run-lifetime state such as U-ramping, occupation mixing, and Yukawa screening across ionic steps.
• Remove the DFT+U argument and initialization responsibility from pw::setup_pot().
• Remove the obsolete repeated-initialization compatibility path.
• Update unit tests to reflect the once-before-runners initialization contract. No runtime log marker or invocation-count feature check is added.

Governance Notes

• INPUT/docs changes: none. No INPUT keyword, default, file format, or user workflow changes; this corrects an internal initialization lifecycle, so no user documentation update is needed.
• Core module impact: PW ESolver initialization only. Per-step potential setup and DFT+U Hamiltonian/force/stress calculations remain unchanged.
• Global dependency rationale: initialization moved to its run-lifetime owner and uses a local System_para alias. The PR removes five global references and adds one (net -4).
• Makefile/CMake: this follow-up adds or moves no source files; existing esolver_ks_pw.o, setup_pot.o, and dftu_base.o entries in source/Makefile.Objects were verified by the successful local build.
• Exceptions requested: none.

[ABACUS-PR-BOT]

Static review of 342033d3 against 370ba685e: no change-induced correctness defect identified. Whitespace and governance checks completed; build/runtime/CI results were not independently verified.

Non-blocking: In source/source_pw/module_pwdft/dftu_base.h, please document that Plus_U_Base::init_base() is called once on a fresh object per solver/run. With repeated-initialization safeguards removed, the declaration’s allocation-only comment leaves that precondition implicit; a new configuration should use a fresh object. A follow-up after merge is fine.

[mohanchen]

LGTM