Try to delete global.h, the use of which is harmful for the whole package #6898
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added 20 commits
January 23, 2026 20:25
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
1. Refactor global.h: - Removed heterogeneous parallel code (CUDA/ROCm error checking macros) - Added include for source_base/module_device/device_check.h - Removed GlobalC::exx_info declaration 2. Migrate exx_info: - Added GlobalC::exx_info declaration to exx_info.h - Created exx_info.cpp with GlobalC::exx_info definition - Removed exx_info definition from global.cpp - Removed duplicate exx_info definition from exx_helper.cpp 3. Update build system: - Added exx_info.cpp to xc_ library in CMakeLists.txt - Added exx_info.o to OBJS_XC in Makefile.Objects - Fixed formatting in Makefile.Objects 4. Ensure compatibility: - Verify pure PW compilation works with exx_info.cpp - Verify GPU compilation works with refactored code This refactoring improves code modularity by separating heterogeneous parallel functionality from global variables and moving EXX-related global variables to their own module.
1. Move GlobalC::restart declaration from global.h to restart.h 2. Move GlobalC::restart definition from global.cpp to restart.cpp 3. Keep the same functionality and usage 4. Improve code modularity by centralizing restart-related code in source_io module 5. Ensure compatibility with both pure PW and GPU compilation modes
mohanchen
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Refactor
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January 25, 2026 10:57
Critsium-xy
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Jan 25, 2026
Critsium-xy
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Jan 25, 2026
Flying-dragon-boxing
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Jan 26, 2026
…kage (deepmodeling#6898) * Refactor: Encapsulate timer functionality in timer_wrapper.h * Refactor timer code and clean_esolver function 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 * Refactor: Move heterogeneous parallel code to source_base/module_device * Refactor heterogeneous parallel code and migrate exx_info to module_xc 1. Refactor global.h: - Removed heterogeneous parallel code (CUDA/ROCm error checking macros) - Added include for source_base/module_device/device_check.h - Removed GlobalC::exx_info declaration 2. Migrate exx_info: - Added GlobalC::exx_info declaration to exx_info.h - Created exx_info.cpp with GlobalC::exx_info definition - Removed exx_info definition from global.cpp - Removed duplicate exx_info definition from exx_helper.cpp 3. Update build system: - Added exx_info.cpp to xc_ library in CMakeLists.txt - Added exx_info.o to OBJS_XC in Makefile.Objects - Fixed formatting in Makefile.Objects 4. Ensure compatibility: - Verify pure PW compilation works with exx_info.cpp - Verify GPU compilation works with refactored code This refactoring improves code modularity by separating heterogeneous parallel functionality from global variables and moving EXX-related global variables to their own module. * Move GlobalC::restart to source_io/restart 1. Move GlobalC::restart declaration from global.h to restart.h 2. Move GlobalC::restart definition from global.cpp to restart.cpp 3. Keep the same functionality and usage 4. Improve code modularity by centralizing restart-related code in source_io module 5. Ensure compatibility with both pure PW and GPU compilation modes * Remove unnecessary global.h includes and fix line_search.cpp compilation error * update global.h * update global.h * update global.h * update global.h * update stress_pw.cpp * update global.h * update global.h in module_pwdft * update global.h * update module_stodft * delete global.h in source_io * fix source_io * delete inclusion of global.h in source_io * Refactor: Remove unnecessary includes and clean up global.h references * delete global.h in source_lcao * update * update * fix * update * fix * update source_cell * update source_esolver * update esolver * update * update module_charge * update module_pot * continue * update fix * fix * update dftu * update deepks * ifx * delete globalc.h in module_ri * fix * fix * fix dftu_io * fix diago_lapack.cpp * updates * update rdmft * update module_rt * update td operator * update module_pwdft/operator etc * solve fft * update xc * update * delete global.h and global.cpp, finally after nearly 20 years * fix op_exx_lcao * fix * fix --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
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Try to delete global.h, the use of which is harmful for the whole package