Formatting files in /source/source_hamilt/module_xc, try to remove GlobalC::exx_info#7399
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mohanchen wants to merge 22 commits into
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Formatting files in /source/source_hamilt/module_xc, try to remove GlobalC::exx_info#7399mohanchen wants to merge 22 commits into
mohanchen wants to merge 22 commits into
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added 2 commits
May 30, 2026 06:32
- Add tau_xc overload with hybrid_alpha parameter - Add ElecState::set_exx overload with cal_exx and hybrid_alpha parameters - Format code: one parameter per line, align code, initialize variables, one variable per line, add braces to single-line for/if
mohanchen
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Refactor
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May 30, 2026 07:15
- Format function parameters to one per line - Initialize all variables when declared - Separate variable declarations onto individual lines - Add braces for single-line if/for statements - Improve code alignment and readability
zzlinpku
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Jun 1, 2026
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Code Review Summary
This is a well-executed code style refactoring PR. The new file naming scheme (xc_*.cpp for native implementations, libxc_*.cpp for Libxc wrappers) is clear and consistent. A few items to address:
🔴 Must fix: Header guard in libxc.h still uses the old name.
🟡 Consider: Update comment references to old file names, and note the reference member risk in exx_info.h.
zzlinpku
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Jun 4, 2026
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Code Review Summary
This is a well-structured refactoring PR. The file renames are consistent and improve readability, the indentation cleanup is thorough, and the exx_info.h lifetime warning is valuable.
However, there are two issues that should be addressed before merging — one potential name collision risk and one concern about mixing behavioral changes with formatting.
See inline comments for details.
added 8 commits
June 7, 2026 11:20
This is the first step of removing GlobalC::exx_info global variable. ## Changes - Split Exx_Info into 4 independent header files: - exx_info_global.h: Exx_Info_Global (core global settings) - exx_info_lip.h: Exx_Info_Lip (LIP method parameters) - exx_info_ri.h: Exx_Info_RI (RI method parameters) - exx_info_opt_abfs.h: Exx_Info_Opt_ABFs (optimized ABF parameters) - Modified exx_info.h to include the 4 new headers - Updated all references from Exx_Info::Exx_Info_* to Exx_Info_* ## Benefits 1. Reduced coupling: modules can now include only needed headers 2. Types are now independent, preparing for parameter passing 3. GlobalC::exx_info remains unchanged, fully backward compatible ## Next Steps (Phase 2-3) Phase 2: Replace references with value copies in Exx_Info_Lip/RI - Exx_Info_Lip: ccp_type& and hse_omega& -> value copies - Exx_Info_RI: coulomb_param& -> value copy - This removes dependency on Exx_Info_Global lifetime Phase 3: Remove GlobalC::exx_info global variable - Pass Exx_Info_* as parameters instead of global access - Update ~60 files that use GlobalC::exx_info - Modules: module_xc, module_ri, source_lcao, source_esolver, source_pw
…ip/RI
## Changes
### 1. Modified struct definitions
**`exx_info_lip.h`**: Changed references to value copies
- `const Ccp_Type& ccp_type` → `Ccp_Type ccp_type`
- `const double& hse_omega` → `double hse_omega = 0.11`
- Removed constructor dependency on Exx_Info_Global
**`exx_info_ri.h`**: Changed reference to value copy
- `const std::map<...>& coulomb_param` → `std::map<...> coulomb_param`
- Removed constructor dependency on Exx_Info_Global
### 2. Added sync method in exx_info.h
```cpp
void sync_from_global()
{
info_lip.ccp_type = info_global.ccp_type;
info_lip.hse_omega = info_global.hse_omega;
info_ri.coulomb_param = info_global.coulomb_param;
}
```
### 3. Added sync calls
| File | Location | Purpose |
|------|----------|----------|
| `input_conv.cpp` | Line 520 | After EXX parameter initialization |
| `esolver_lrtd_lcao.cpp` | Lines 266, 404 | After setting ccp_type |
| `RPA_LRI.hpp` | Line 148 | After setting ccp_type |
## Benefits
1. **Eliminated lifetime dependency**: Exx_Info_Lip and Exx_Info_RI are now independent
2. **Safe to copy/move**: No dangling reference risks
3. **Ready for parameter passing**: Structs can be safely passed as function parameters
4. **Fully backward compatible**: GlobalC::exx_info still exists and works unchanged
## Next Steps (Phase 3)
Remove GlobalC::exx_info global variable by:
- Passing Exx_Info_* structs as parameters
- Updating ~60 files that access GlobalC::exx_info
- Modules: module_xc, module_ri, source_lcao, source_esolver, source_pw
mohanchen
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Formatting files in /source/source_hamilt/module_xc
The global class GlobalC::exx_info should have been removed two years ago. However, other developers were not aware of this issue and kept extending its functionalities, leaving persistent risks in the code for exchange-correlation functionals. Flawed code tends to cause exponentially escalating problems over time. For this reason, I have refactored relevant modules to eliminate GlobalC::exx_info.