Refactor DFT+U step 2 - #7858
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August 25, 2026 07:49
…ave (Step 1/5)
- Rename Plus_U_Base data members: locale -> occ_mat, locale_save -> occ_mat_save
- Update all direct member access sites in:
* dftu_base.h inline get_locale/set_locale bodies and doc examples
* dftu_base.cpp (init allocation, copy/zero/mix/set internal, flat conv,
read_occup_m, local_occup_bcast MPI, Memory::record tag)
* dftu_pw.cpp (cal_occ_pw: becp accumulation, k-pool reduce, VU & energy)
* dftu.cpp (cal_energy_correction trace & double-counting terms)
* dftu_occup.cpp (LCAO cal_occup_m_k/_gamma S*DM accumulation, MPI
Allreduce, symmetrization via transpose)
* dftu_tools.cpp (get_onebody_eff_pot new/saved branches)
* test_dftu.cpp (setup resize/create, EXPECT assertions on values)
- Public API names (get_locale, set_locale, copy_locale, zero_locale,
mix_locale, set_locale_flat, is_locale_initialized, etc.) are kept
unchanged in this step to keep the change surface minimal.
7 files changed, 133 insertions(+), 133 deletions(-).
…at (Step 2/5) Rename the public single-element accessors of Plus_U_Base: get_locale(iat,l,n,spin,m1,m2) -> get_occ_mat(...) set_locale(iat,l,n,spin,m1,m2,val) -> set_occ_mat(...) Update all 5 direct call sites: * dftu_output.cpp (4 calls in dftu_io::write_occup_m for output) * dftu_lcao.cpp (1 call in DFTU cal_occ fallback branch) The protected batch overload set_locale(const UnitCell&) and the other state/flat helpers (copy_locale, zero_locale, mix_locale, get_locale_flat, set_locale_flat, is_locale_initialized, mark_*) are intentionally kept unchanged and will be renamed in the following steps. 3 files changed, 7 insertions(+), 7 deletions(-).
…ng (Step 3/5) Rename Plus_U_Base flat-conversion and state-management APIs: get_locale_flat -> get_occ_mat_flat set_locale_flat -> set_occ_mat_flat is_locale_initialized -> is_occ_mat_initialized mark_locale_initialized-> mark_occ_mat_initialized mark_locale_dirty -> mark_occ_mat_dirty Also fix a long-standing spelling bug: the member variable bool initialed_locale was renamed to bool occ_mat_initialized (initialed -> initialized + naming aligned with occ_mat_* convention). Header declarations updated in dftu_base.h, plus definitions and all call sites updated across: * dftu_base.cpp (defs + mark_locale_initialized calls in init_base) * dftu_lcao.cpp (~16 call sites + doc comments) * dftu_fs.cpp (1 get_occ_mat_flat call) * dftu_hamilt.cpp (2 is_occ_mat_initialized calls) * setup_dftu_lcao.cpp (1 mark_occ_mat_initialized call) * dftu_occup.cpp (is/mark calls in cal_occup_m_*) * dftu.cpp (1 is_occ_mat_initialized call in cal_energy_correction) 8 files changed, 36 insertions(+), 36 deletions(-).
…t (Step 4/5)
Rename the four protected internal helpers of Plus_U_Base and their
ModuleBase::TITLE / timer tag strings for consistency:
copy_locale(ucell) -> copy_occ_mat(ucell)
zero_locale(ucell) -> zero_occ_mat(ucell)
mix_locale(ucell, mixing_beta) -> mix_occ_mat(ucell, mixing_beta)
set_locale(ucell) -> set_occ_mat(ucell)
The single-argument batch setter set_occ_mat(const UnitCell&) now
overloads the public element-wise setter set_occ_mat(iat,l,n,spin,m1,m2,val)
with a different signature — no ambiguity, no change to callers.
Declarations (dftu_base.h), definitions + internal call sites in
dftu_base.cpp (init_base flow, also all TITLE/timer labels), and
call sites in cal_occ_pw (dftu_pw.cpp) and cal_occup_m_{k,gamma}
(dftu_occup.cpp) are all updated together.
4 files changed, 32 insertions(+), 32 deletions(-).
Final cleanup pass to align naming after the locale -> occ_mat rename:
* dftu_lcao.cpp (~40 lines):
- Replace identifier-style 'locale' / 'Locale' references in the
contributeHR() doc block and inline comments with 'occ_mat' /
'Occ_mat', including stale 'via get_locale()' / 'get_locale uses'
mentions that no longer match the API.
- Rename local bool flag locale_not_init -> occ_mat_not_init.
* dftu_pw.cpp (4 lines): Fix the 4 remaining comments that still
referred to 'locale matrix' / 'reduce locale' / 'locale reduced'
in the cal_occ_pw implementation notes.
* dftu_occup.cpp (2 lines): Update the top-of-file function inventory
comment: set_locale(ucell) -> set_occ_mat(ucell); get/set_locale_flat
-> get/set_occ_mat_flat.
* dftu_tools.cpp (12 lines): Rename bool parameter 'newlocale' ->
'new_occ_mat' and its 3 internal uses in cal_VU_pot_mat_{complex,real}
and get_onebody_eff_pot signatures/bodies, so the parameter name
matches the occ_mat naming convention.
* dftu_core_test.cpp (28 lines):
- copy_locale_to_flat -> copy_occ_mat_to_flat (def + 3 call sites)
- set_locale_from_flat -> set_occ_mat_from_flat (def + 3 call sites)
- LocaleRoundtripTest -> OccMatRoundtripTest (test fixture + 2 TEST_F)
- Related header comments: 'copy_locale <-> set_locale roundtrip',
'nested locale matrix' updated accordingly.
* dftu_pw_test.cpp (6 lines):
- 'Locale accumulation from becp' -> 'Occupation matrix accumulation
from becp' in the test description;
- 'set_locale is tested via integration tests.' -> 'set_occ_mat is
tested via integration tests.'
Not touched: pure semantic/mathematical local variable names inside
the test helpers (locale_up, locale_dn, locale_c, compute_vu(locale_val),
compute_energy(locale_flat), etc.) - these are local symbolic
placeholders independent of the Plus_U_Base member naming.
6 files changed, 49 insertions(+), 49 deletions(-).
…le_dftu Move DFTU/OperatorDFTU<OperatorLCAO> operator implementation files (dftu.hpp, dftu_lcao.h/cpp, dftu_fs.cpp, op_dftu_lcao.h/cpp) and the related unit test (test_dftu.cpp -> dftu_lcao_test.cpp) from module_operator_lcao to module_dftu. This is a step toward removing module_operator_lcao and grouping DFT+U code by physical domain. CMake changes: - module_dftu CMakeLists adds the 3 cpp files guarded by ENABLE_LCAO, since module_dftu is unconditionally added by source_lcao while these files depend on operator_lcao.h - module_operator_lcao CMakeLists drops the 3 cpp files - source_lcao CMakeLists drops the 3 cpp entries from the hamilt_lcao OBJECT library (now provided by the dftu OBJECT library) - New dftu_lcao_test target guarded by ENABLE_LCAO AND ENABLE_MPI matches the original MODULE_LCAO_operator_dftu_test build condition Include path updates in 5 external call sites plus op_dftu_lcao.h internal operator_lcao.h path (changed from same-directory relative to full path since the file is no longer co-located). Verified: cmake configure, make abacus_max_para + dftu_lcao_test, and ctest dftu_pw_test/dftu_core_test/dftu_operator_test/dftu_lcao_test all pass; agent_governance_check reports only include-path change warnings with no errors.
mohanchen
added
Refactor
lanshuyue
approved these changes
Aug 25, 2026
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Refactor DFT+U step 2