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refactor(dfpt): move the ASR family to dfpt_phon_asr.cpp - #8260
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mohanchen merged 5 commits intoNov 2, 2026
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audit_asr and apply_asr (the per-direction physical residual audit and the simple/crystal enforcement with the mass-weighted symmetric projection and the Born-charge sum rule) move verbatim from dfpt_phon.cpp (689 -> 380 lines) to the new dfpt_phon_asr.cpp, matching the Phase-1 test file test_dfpt_phon_asr.cpp. Class declaration and call sites unchanged; build surfaces updated (Makefile.Objects, module_dfpt CMakeLists; pyabacus does not list DFPT sources). MODULE_DFPT 10/10; si_G/bn_hex_G anchor reruns verified bit-identical frequencies and dyn files against the E5 baseline.
Zanthoxylum
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… dfpt_phon.cpp The MODULE_DFPT_phon_serial and MODULE_DFPT_pw_run_test targets compile the DFPT sources directly, so the moved apply_asr/audit_asr definitions must be added to their SOURCES (only the main library lists were updated). Rebuild from a deleted binary + full MODULE_DFPT ctest: 10/10.
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No split-induced correctness regression found. Static review covered the moved method bodies, affected callers and build source lists; no build or runtime tests were run.
… file; include <algorithm> The header comment referenced test_dfpt_phon_asr.cpp, which does not exist yet; point at the current dfpt_phon_serial_test.cpp. Include <algorithm> directly for std::max instead of relying on transitive standard-library includes. Rebuild from deleted binaries + full MODULE_DFPT ctest: 10/10.
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…-asr # Conflicts: # source/source_pw/module_dfpt/test/CMakeLists.txt # source/source_pw/module_dfpt/test_serial/CMakeLists.txt
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Summary
audit_asrandapply_asr(the per-direction physical residual auditand the simple/crystal enforcement with the mass-weighted symmetric
projection and the Born-charge sum rule) move verbatim from
dfpt_phon.cpp(689 → 380 lines) to the newdfpt_phon_asr.cpp,restoring one-file-one-concern mapping; the sibling splits already in
the tree are
dfpt_phon_ewald.cpp(ion-ion) anddfpt_phon_elec.cpp(electronic 2n+1), so the ASR family completes the set.
move); the file-header comment of
dfpt_phon.cppupdated to point atthe three companion files.
source/Makefile.Objects,source/source_pw/module_dfpt/CMakeLists.txt(pyabacus does not list DFPT sources).
What did NOT change
No behavior change: the moved bodies are verbatim.
Verification
si_Gandbn_hex_Gfull DFPT reruns — phonon frequencies and the QE-formatdyn.q0output bit-identical to the pre-move results.Documentation
No docs change needed: internal file organization only, no INPUT,
interface, or behavior change.