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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.
mohanchen
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Jan 25, 2026
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Jan 26, 2026
* 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. --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
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Migrate exx_info:
Update build system:
Ensure compatibility: