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refactor(dfpt): split the DFPT_PW_Data response-field slots to dfpt_pw_data_resp.cpp - #8261
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mohanchen merged 5 commits intoNov 2, 2026
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…w_data_resp.cpp The bound-safe getters/setters of the per-direction / per-q response fields (u_active, docc, v_sc, the displacement / E-field response stashes and the drho / dv slot family) move verbatim from dfpt_pw_data.cpp (791 -> 402 lines) to the new dfpt_pw_data_resp.cpp (413 lines); the driver state (lifecycle, q delegation, validate_q_ ordering, the dpsi / convergence ledger, dynmat / phonon tensors, drhoc) stays behind. Class declaration and call sites unchanged; build surfaces updated (Makefile.Objects, module_dfpt CMakeLists). MODULE_DFPT 10/10; si_G anchor rerun verified bit-identical frequencies and dyn file against the E5 baseline.
Zanthoxylum
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…e test targets dfpt_pw_data_resp.cpp dereferences the Plus_U_Base reservation in u_active, which is only forward-declared in dfpt_pw_data.h -- include dftu_base.h for the complete type (the main build surfaces list only made the link error invisible in the test targets). The test targets that compile dfpt_pw_data.cpp directly also need the new dfpt_pw_data_resp.cpp in their SOURCES. Rebuild from deleted binaries + 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.
After the response-field split, dfpt_pw_data.cpp only passes and stores a Plus_U_Base pointer; the forward declaration in dfpt_pw_data.h is sufficient and the complete type is needed only by u_active() in dfpt_pw_data_resp.cpp. All DFPT test binaries rebuilt from deleted binaries (make rc=0); full MODULE_DFPT ctest: 10/10.
…ata-io # Conflicts: # source/source_pw/module_dfpt/test/CMakeLists.txt # source/source_pw/module_dfpt/test_serial/CMakeLists.txt
mohanchen
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Summary
The largest DFPT module file,
dfpt_pw_data.cpp(791 lines), is splitby subsystem. The bound-safe getters/setters of the per-direction /
per-q response fields (
u_active,docc,v_sc, the displacement /E-field response stashes
drho_disp/dpsi_disp/pos_resp/dpsi_efield, and thedrho_r/drho_g/dv_r/dv_recip_c/dv_rcslot family) move verbatim to the newdfpt_pw_data_resp.cpp(413 lines). The driver state stays behind indfpt_pw_data.cpp(402 lines): lifecycle (init/clean/allocate), theq-list delegation and
validate_q_ordering, the dpsi / convergence /residual ledger, and the dynmat / phonon-frequency / dielectric / Born
tensors.
move).
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_GfullDFPT rerun — phonon frequencies and the QE-format
dyn.q0outputbit-identical to the pre-move results.
Documentation
No docs change needed: internal file organization only, no INPUT,
interface, or behavior change.