DFT+U refactor, step 7 - #7909
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September 4, 2026 13:08
Introduce OccMatMixer in source_estate to own the flattened occupation-matrix buffers (uom/uom_save) currently embedded in Plus_U_Base. Step 1 only adds the class skeleton (init/seed_save/ begin_iter/collect/mix) and wires occ_mixer.cpp into CMake; the migration of state and call sites follows in subsequent commits.
Compose Plus_U_Base with a std::unique_ptr<OccMatMixer>, constructed in init_base only when mixing_dftu != 0 so that "mixer exists" doubles as the mixing-on flag. The legacy uom_array/uom_save members and the is_mixing_enabled/enable_mixing accessors are kept for now; they are removed in a later commit once all call sites migrate. Invert the Charge_Mixing dependency: OccMatMixer no longer calls Charge_Mixing::mix_uom itself. It only owns the flat buffers, exposes them via uom()/uom_save(), and provides write_back() to deserialize the mixed result. The PW driver (which already links charge_mixing) feeds the buffers to mix_uom. This keeps occ_mixer.cpp dependent solely on occ_matrix.h, so the PW and LCAO dftu unit tests link with just occ_matrix.cpp + occ_mixer.cpp instead of dragging in the planewave/xc dependency chain (PW_Basis::real2recip, XC_Functional::ked_flag). Wire occ_mixer.cpp into the dftu_base_test and dftu_lcao_test sources.
cal_occ_pw now drives the PW mixing orchestration via the composed OccMatMixer instead of the legacy uom_array/uom_save members: begin_iter flattens the saved occ into uom_save, collect flattens the fresh occ into uom, the buffers are fed to Charge_Mixing::mix_uom, and write_back deserializes the mixed result. The enable condition switches from is_mixing_enabled() to has_occ_mixer(). The flat save/new writes now run only when a mixer exists; they were previously executed unconditionally but their results were only read inside the mixing branch, so behavior is bit-identical. uom_array and uom_save are now dead members and are removed in a later commit. OccMatMixer::begin_iter no longer performs copy_to_save itself; that snapshot stays in cal_occ_pw because it must precede occmat_.zero().
In chgmixing_ks_pw, drop the now-dead dftu.enable_mixing() call (the mixer is constructed in init_base and cal_occ_pw reads has_occ_mixer()), gate the uom_mdata allocation on has_occ_mixer() instead of inp.mixing_dftu, and size it with occ_mixer().flat_size() which equals the previous get_size_pot_uterm_pw(). The LCAO branch's dead enable_mixing() call is left for the PARAM-dependency cleanup step.
Remove the flat occupation buffers uom_array/uom_save from Plus_U_Base (now owned by OccMatMixer) together with their resize in init_base, and the is_mixing_enabled() accessor that has no callers left. enable_mixing() and the mixing_dftu member stay for now because the LCAO path still calls enable_mixing(); they are removed alongside the PARAM.inp.mixing_dftu dependency in the cleanup step.
Add OccMatMixer::mix_plain(occmat, beta), which delegates to elecstate::mix_occ_with_save on the nested occupation blocks (the flat buffers are PW/Broyden-only). Replace the two duplicated LCAO k/gamma call sites with dftu.occ_mixer().mix_plain(dftu.occmat(), mixing_beta) and gate them on has_occ_mixer() instead of PARAM.inp.mixing_dftu, removing that cross-layer global read from dftu_nao_occ.cpp.
The mutable workflow switch is fully retired: drop the LCAO branch's dead dftu.enable_mixing() block in chgmixing_ks_lcao (the flag it set was never read), the enable_mixing() accessor, and the mixing_dftu member of Plus_U_Base. The init_base mixing_dftu parameter is kept as the sole decision input for constructing the OccMatMixer; presence of the mixer is now the only "mixing on" signal.
mohanchen
added
DFT+U
Resolve conflicts in dftu_base.h and dftu_base_occ.cpp by keeping local refactor (use has_occ_mixer() instead of removed mixing_dftu member).
…free OccupationMatrix::write_save_to_flat is documented to flatten occ_save_ into the uom_save mixing buffer, but it was reading occ_ instead, so the first mixing step after seed_save/begin_iter used the wrong history matrix. In test_occ_mixer, Statistics::~Statistics() owns and delete[]s iat2it/iat2ia, so backing them with std::vector storage caused a double-free. Allocate them with new[] instead and drop the extra backing vectors. Verified: cmake --build build --target MODULE_ESTATE_occ_mixer && OMP_NUM_THREADS=1 ./build/source/source_estate/test/MODULE_ESTATE_occ_mixer (4/4 tests pass).
The Makefile build links dftu_base_occ.o/dftu_nao_occ.o against OccMatMixer, but occ_mixer.cpp was missing from Makefile.Objects, causing undefined-reference link errors for write_back/mix_plain. CMake already wires it via source_estate/CMakeLists.txt.
PR deepmodeling#7888 tests were added before PR deepmodeling#7900 renamed ModuleBase::world_communication_domain() to ModuleBase::world_comm_domain(); update the three affected test files so the parallel test targets build again. Verified: cmake --build build --target MODULE_BASE_parallel_domain_grid MODULE_BASE_para_gemm MODULE_BASE_parallel_device all succeed.
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DFT+U refactor, step 7