Esolver refactor for LCAO and pw#7012
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mohanchen wants to merge 9 commits intodeepmodeling:developfrom
Open
Esolver refactor for LCAO and pw#7012mohanchen wants to merge 9 commits intodeepmodeling:developfrom
mohanchen wants to merge 9 commits intodeepmodeling:developfrom
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added 2 commits
March 10, 2026 08:19
…rho::symmetrize_rho - Add static method symmetrize_rho() in Symmetry_rho class - Replace 7 duplicate code blocks with single function call - Simplify code from 35 lines to 7 lines (80% reduction) - Improve code readability and maintainability Modified files: - source_estate/module_charge/symmetry_rho.h: add static method declaration - source_estate/module_charge/symmetry_rho.cpp: implement static method - source_esolver/esolver_ks_lcao.cpp: 2 calls updated - source_esolver/esolver_ks_pw.cpp: 1 call updated - source_esolver/esolver_ks_lcao_tddft.cpp: 1 call updated - source_esolver/esolver_ks_lcaopw.cpp: 1 call updated - source_esolver/esolver_of.cpp: 1 call updated - source_esolver/esolver_sdft_pw.cpp: 1 call updated This refactoring follows the ESolver cleanup principle: keep ESolver focused on high-level workflow control.
…dule - Create new files deltaspin_lcao.h/cpp in module_deltaspin - Extract DeltaSpin lambda loop logic from ESolver_KS_LCAO - Simplify code from 18 lines to 1 line in hamilt2rho_single - Separate LCAO and PW implementations for DeltaSpin Modified files: - source_esolver/esolver_ks_lcao.cpp: replace inline code with function call - source_lcao/module_deltaspin/CMakeLists.txt: add new source file New files: - source_lcao/module_deltaspin/deltaspin_lcao.h: function declaration - source_lcao/module_deltaspin/deltaspin_lcao.cpp: function implementation This refactoring follows the ESolver cleanup principle: keep ESolver focused on high-level workflow control.
added 3 commits
March 10, 2026 09:30
- Add init_deltaspin_lcao() function for DeltaSpin initialization - Add cal_mi_lcao_wrapper() function for magnetic moment calculation - Refactor all DeltaSpin-related code in esolver_ks_lcao.cpp - Simplify code from 29 lines to 3 lines (90% reduction) Modified files: - source_esolver/esolver_ks_lcao.cpp: replace 3 code blocks with function calls - source_lcao/module_deltaspin/deltaspin_lcao.h: add 2 new function declarations - source_lcao/module_deltaspin/deltaspin_lcao.cpp: implement 2 new functions This completes the DeltaSpin refactoring for LCAO method: 1. init_deltaspin_lcao() - initialize DeltaSpin calculation 2. cal_mi_lcao_wrapper() - calculate magnetic moments 3. run_deltaspin_lambda_loop_lcao() - run lambda loop optimization All functions follow the ESolver cleanup principle: keep ESolver focused on high-level workflow control.
- Create new files dftu_lcao.h/cpp in source_lcao directory - Add init_dftu_lcao() function for DFT+U initialization - Add finish_dftu_lcao() function for DFT+U finalization - Simplify code from 32 lines to 2 lines in esolver_ks_lcao.cpp - Remove conditional checks from ESolver, move them to functions Modified files: - source_esolver/esolver_ks_lcao.cpp: replace 2 code blocks with function calls - source_lcao/CMakeLists.txt: add new source file New files: - source_lcao/dftu_lcao.h: function declarations - source_lcao/dftu_lcao.cpp: function implementations This refactoring prepares for unifying old and new DFT+U implementations: - Old DFT+U: source_lcao/module_dftu/ - New DFT+U: source_lcao/module_operator_lcao/op_dftu_lcao.cpp All functions follow ESolver cleanup principle: keep ESolver focused on high-level workflow control.
…r module - Create new files diago_params.h/cpp in source_hsolver directory - Add setup_diago_params_pw() function for PW diagonalization parameters - Simplify code from 11 lines to 1 line in esolver_ks_pw.cpp - Encapsulate diagonalization parameter setup logic Modified files: - source_esolver/esolver_ks_pw.cpp: replace inline code with function call - source_hsolver/CMakeLists.txt: add new source file New files: - source_hsolver/diago_params.h: function declaration - source_hsolver/diago_params.cpp: function implementation This refactoring follows ESolver cleanup principle: keep ESolver focused on high-level workflow control.
added 3 commits
March 10, 2026 14:00
- Add Input_para parameter to cal_mi_lcao_wrapper function - Add sc_mag_switch check to avoid calling cal_mi_lcao when DeltaSpin is disabled - Fix 'atomCounts is not set' error in non-DeltaSpin calculations - Update function call in esolver_ks_lcao.cpp This fix resolves the CI/CD failure caused by commit 2a520e3. The root cause was that cal_mi_lcao_wrapper was called without checking sc_mag_switch, leading to uninitialized atomCounts error. Modified files: - source_esolver/esolver_ks_lcao.cpp: update function call - source_lcao/module_deltaspin/deltaspin_lcao.h: add parameter - source_lcao/module_deltaspin/deltaspin_lcao.cpp: add check This follows the refactoring principle: preserve original condition checks when extracting code to wrapper functions.
- Add #ifdef __LCAO conditional compilation in init_deltaspin_lcao and cal_mi_lcao_wrapper - Fix parameter order in init_sc call for LCAO and non-LCAO builds - Fix undefined reference to cal_mi_lcao in non-LCAO build This fix resolves CI/CD compilation errors in both build_5pt (with __LCAO) and build_1p (without __LCAO) environments. The The root cause was 1. init_sc has different parameter order in LCAO vs non-LCAO builds - LCAO: psi, dm, pelec - non-LCAO: psi, pelec 2. cal_mi_lcao is only defined in LCAO build Modified files: - source_hsolver/diago_params.h: add setup_diago_params_sdft declaration - source_lcao/module_deltaspin/deltaspin_lcao.cpp: add conditional compilation This follows the refactoring principle: handle conditional compilation properly when code has different implementations for different build configurations.
- Add setup_diago_params_sdft() function for SDFT diagonalization parameters - Simplify code from 11 lines to 1 line in esolver_sdft_pw.cpp - Encapsulate diagonalization parameter setup logic for SDFT Modified files: - source_esolver/esolver_sdft_pw.cpp: replace inline code with function call - source_hsolver/diago_params.cpp: add setup_diago_params_sdft implementation This refactoring follows ESolver cleanup principle: keep ESolver focused on high-level workflow control. Note: SDFT has different parameter setup logic compared to PW: - Different need_subspace condition - No SCF_ITER setting - Always set PW_DIAG_NMAX (no nscf check)
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Esolver refactor for LCAO and pw