Refactor DFT+U codes - #7852
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added 6 commits
August 24, 2026 12:08
- Add empty Plus_U_Base class in source_pw/module_pwdft/ - Wire into CMakeLists.txt and Makefile.Objects - No functional change; dftu.h untouched
…to dftu_base Copy all base-class members (static members, Yukawa members, locale/eff_pot_pw data structures) and non-inline method implementations from dftu.cpp, dftu_io.cpp, dftu_occup.cpp, dftu_pw.cpp into dftu_base.h/.cpp under source_pw/module_pwdft/. The Plus_U_Base class is a standalone duplicate of Plus_U's base portion. Plus_U is not yet modified; both classes coexist independently. init_base has an empty stub body (full implementation deferred to Phase 4). cal_slater_UJ and other Yukawa calculation methods remain in dftu_yukawa.cpp as Plus_U methods for now. Build verified: make -j 30 in build_max_para_test passes with no errors.
…te members - dftu.h: Plus_U now inherits from Plus_U_Base; LCAO-specific members kept - dftu.cpp: remove duplicate static member definitions and method implementations (uramping_update, u_converged) already in dftu_base - dftu_io.cpp: remove duplicate implementations (output, write_occup_m, read_occup_m, local_occup_bcast); keep inline JacobiRotate/ CalculateEigenvalues helpers - dftu_occup.cpp: remove duplicate locale methods (copy_locale, zero_locale, mix_locale, set_locale, get_locale_flat, set_locale_flat); keep LCAO-specific cal_occup_m_k/gamma - dftu_pw.cpp: cal_occ_pw reimplemented as Plus_U_Base::cal_occ_pw (keeps PW-side OnsiteProjector/Charge_Mixing deps out of dftu_base.cpp) - dftu_base.h: change private to protected for accessors used by derived Plus_U; energy_u moved to protected - test_dftu.cpp: remove duplicate static member definitions; rely on dftu_base.cpp for Plus_U_Base symbols - test CMakeLists.txt: add dftu_base.cpp to SOURCES for MODULE_LCAO_operator_dftu_test Verified: make -j 30 in build_max_para_test succeeds; all dftu unit tests pass (dftu_core_test: 10, dftu_pw_test: 11, dftu_operator_test: 15, MODULE_LCAO_operator_dftu_test: 2).
… setup - dftu_base.cpp: implement Plus_U_Base::init_base() containing all base-only initialization (static members, locale/eff_pot_pw/uom_array allocation, Yukawa Fk/U_Yukawa/J_Yukawa setup, dm_onsite file reading) - dftu.cpp: Plus_U::init() now calls init_base() and only retains LCAO-specific setup (paraV, ptr_orb_, orb_cutoff_, ucell pointer, parallel orbital dimension checks) Verified: make -j 30 in build_max_para_test succeeds; all dftu unit tests pass (dftu_core_test: 10, dftu_pw_test: 11, dftu_operator_test: 15, MODULE_LCAO_operator_dftu_test: 2).
- git mv source_lcao/module_dftu/dftu_pw.cpp -> source_pw/module_pwdft/dftu_pw.cpp - dftu_pw.cpp: include dftu_base.h instead of dftu.h (cal_occ_pw is now a Plus_U_Base method, no LCAO types needed) - source_lcao/module_dftu/CMakeLists.txt: remove dftu_pw.cpp from dftu OBJECT library - source_pw/module_pwdft/CMakeLists.txt: add dftu_pw.cpp to module_pwdft OBJECT library - Makefile.Objects: add dftu_pw.o to OBJS_SRCPW (was missing entirely from OBJS_DFTU before) Verified: make -j 30 in build_max_para_test succeeds; all dftu unit tests pass (dftu_core_test: 10, dftu_pw_test: 11, dftu_operator_test: 15, MODULE_LCAO_operator_dftu_test: 2).
dftu_io.cpp only contained inline JacobiRotate/CalculateEigenvalues helpers, which are already duplicated as inline functions in dftu_base.cpp (where write_occup_m uses them). The file had no non-inline symbols, so deleting it is safe. - git rm source_lcao/module_dftu/dftu_io.cpp - source_lcao/module_dftu/CMakeLists.txt: remove dftu_io.cpp from dftu OBJECT library - Makefile.Objects: remove dftu_io.o from OBJS_DFTU Verified: make -j 30 in build_max_para_test succeeds; all dftu unit tests pass (dftu_core_test: 10, dftu_pw_test: 11, dftu_operator_test: 15, MODULE_LCAO_operator_dftu_test: 2).
mohanchen
added
DFT+U
added 2 commits
August 24, 2026 13:06
- setup_pot.h/cpp: include dftu_base.h instead of dftu.h - setup_pot.cpp: parameter type Plus_U& -> Plus_U_Base& - setup_pot.cpp: call dftu.init_base() instead of dftu.init() with nullptr pv - setup_dftu_pw.h/cpp: forward declare Plus_U_Base, parameter type updated - Callers (esolver_ks_pw.cpp) pass this->dftu (Plus_U), bound to Plus_U_Base& After this phase, the PW path no longer needs LCAO-specific Plus_U headers.
…mespace - New files: source_pw/module_pwdft/dftu_output.h, dftu_output.cpp - declare and implement dftu_io::output and dftu_io::write_occup_m - first parameter is const Plus_U_Base&, accesses state via public getters - JacobiRotate and CalculateEigenvalues inline helpers migrated here - dftu_base.h: added public getters get_U_Yukawa / get_J_Yukawa; removed output/write_occup_m member declarations - dftu_base.cpp: removed output/write_occup_m implementations and the two Jacobi inline helpers (no longer referenced here) - Callers updated: - setup_dftu_pw.cpp: dftu.output(...) -> dftu_io::output(dftu, ...) - setup_dftu_lcao.cpp: dftu_ptr->output(...) -> dftu_io::output(*dftu_ptr, ...) - CMakeLists.txt and Makefile.Objects: added dftu_output.cpp/dftu_output.o All 4 dftu unit tests pass.
lanshuyue
approved these changes
Aug 24, 2026
16 tasks
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Refactor DFT+U codes