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Refactor DFT+U compact occupation writer - #8196
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Resolve CMake conflicts with latest develop formatting: - source/source_pw/module_pwdft/CMakeLists.txt - source/source_pw/module_pwdft/test/CMakeLists.txt - source/source_lcao/module_dftu/unittests/CMakeLists.txt Keep dftu_base_io_write.cpp entries added by this PR while adopting develop's unified CMake formatting.
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Static review of a612a74 found no new correctness defect in the inspected paths. git diff --check passed; the pinned governance check completed with warnings. No builds or runtime tests were run; CI was unavailable.
Non-blocking: Please add the exact configure/build/CTest/quality commands and relevant configuration behind the reported results, and state why no documentation update is required: the production compact format and INPUT behavior are unchanged.
- Remove the trailing first_scf_step return and its output-cadence comment from iter_init_dftu_pw; output() was removed earlier, so the guard no longer controls anything. - Extend the compact writer roundtrip tests to assert the serialized mag and nelec header values against values computed from the source occupation matrix, including the nonzero y magnetization in the SOC Pauli case. read_occup_m only checks these fields for finiteness, so matrix-only comparisons could not detect an incorrect diagnostic.
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@ABACUS-PR-BOT Review comments addressed in 98cd900. Verification commands and results (Intel oneAPI 2024.0, ( No documentation update required: this PR only splits the occupation-matrix writer into |
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LGTM. |
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This PR intentionally does not add occupation eigenvector output. That numerical and output-format change will be handled in a separate follow-up PR.