Fix some initialization problems#6921
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mohanchen merged 31 commits intodeepmodeling:developfrom Jan 28, 2026
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1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations
This commit fixes 37 uninitialized variables (19 int, 18 double) in 19 files within the source_pw directory. All variables are initialized to 0 or 0.0 to prevent undefined behavior and improve code safety. Affected files: - source_stodft/sto_wf.cpp - source_stodft/sto_tool.h - source_stodft/sto_iter.h - source_stodft/sto_iter.cpp - source_stodft/sto_forces.cpp - source_pwdft/stress_func_loc.cpp - source_pwdft/soc.cpp - source_pwdft/parallel_grid.cpp - source_pwdft/onsite_projector.cpp - source_pwdft/operator_pw/exx_pw_ace.cpp - source_pwdft/onsite_proj_tools.h - source_pwdft/nonlocal_maths.hpp - source_pwdft/fs_nonlocal_tools.h - source_pwdft/elecond.cpp - source_pwdft/forces_cc.cpp - source_pwdft/VNL_in_pw.cpp - source_pwdft/forces_scc.cpp - source_pwdft/forces.cpp - source_pwdft/VNL_grad_pw.cpp
This commit fixes uninitialized variables (int and double) in 18 files within the source_lcao directory. All variables are initialized to 0 or 0.0 to prevent undefined behavior and improve code safety. Affected files: - spar_hsr.cpp, spar_dh.cpp - wavefunc_in_pw.cpp - module_rt/velocity_op.cpp, module_rt/norm_psi.cpp, module_rt/propagator.cpp, module_rt/td_folding.cpp, module_rt/boundary_fix.cpp - module_ri/exx_abfs-io.cpp, module_ri/module_exx_symmetry/irreducible_sector_bvk.cpp, module_ri/module_exx_symmetry/symmetry_rotation.cpp - module_lr/dm_trans/dmr_complex.cpp, module_lr/esolver_lrtd_lcao.cpp - module_operator_lcao/dspin_force_stress.hpp, module_operator_lcao/dftu_force_stress.hpp - module_hcontainer/func_folding.cpp, module_hcontainer/test/test_hcontainer.cpp - module_gint/set_ddphi.cpp
…module_pwdft directory
…tory and clean up
This commit includes: 1. Renamed files in module_pwdft directory: - VL_in_pw.cpp/h → vl_pw.cpp/h - VNL_in_pw.cpp/h → vnl_pw.cpp/h - VNL_grad_pw.cpp → vnl_pw_grad.cpp - VSep_in_pw.cpp/h → vsep_pw.cpp/h 2. Updated CMakeLists.txt and Makefile.Objects to use new filenames 3. Updated include paths in 41 files across the codebase: - source_cell/test/klist_test.cpp and klist_test_para.cpp - source_esolver/esolver_fp.h, esolver_ks_pw.cpp, esolver_ks_pw.h - source_estate/module_pot/pot_sep.h, potential_new.h, setup_estate_pw.h - source_estate/test/elecstate_pw_test.cpp - source_io/test/for_testing_input_conv.h, for_testing_klist.h - source_lcao/LCAO_set.h - source_psi/psi_initializer.h and related files - source_pw/module_ofdft/of_stress_pw.h - source_pw/module_pwdft/* (multiple files) - source_pw/module_stodft/sto_stress_pw.h 4. Verified compilation success with make -j30 The renaming follows consistent naming conventions and makes filenames more concise.
This commit fixes the CI/CD build error by updating references to the old operator_pw directory structure: 1. Updated source/source_hsolver/test/CMakeLists.txt: - Changed all 7 references from '../../source_pw/module_pwdft/operator_pw/operator_pw.cpp' to '../../source_pw/module_pwdft/op_pw.cpp' 2. Updated source/source_hsolver/test/diago_mock.h: - Changed '#include "source_pw/module_pwdft/operator_pw/operator_pw.h"' to '#include "source_pw/module_pwdft/op_pw.h"' The operator_pw directory has been renamed and its files moved to the module_pwdft root directory with op_pw_ prefixes, so these path updates are necessary to ensure CI/CD builds succeed.
added 3 commits
January 28, 2026 10:22
…s-mc into 20260125-fix-initialized
Flying-dragon-boxing
approved these changes
Jan 28, 2026
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20260125 fix initialized