Optimize vloc_of_g by skipping negligible analytic terms#6932
Merged
mohanchen merged 12 commits intodeepmodeling:developfrom Feb 10, 2026
Merged
Optimize vloc_of_g by skipping negligible analytic terms#6932mohanchen merged 12 commits intodeepmodeling:developfrom
mohanchen merged 12 commits intodeepmodeling:developfrom
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mohanchen
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Feb 10, 2026
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Summary·
This PR introduces a new utility header
source/source_base/truncated_func.hto encapsulate truncated math functions (truncated_exp,truncated_erfc) and architecture-specific underflow check optimizations (truncated_underflow). This refactoring improves code readability, reduces duplication of__SWspecific bitwise logic in kernel operations, and centralizes the handling of numerical underflow/cutoff.Modifications
New Feature:
source/source_base/truncated_func.hModuleBase::truncated_exp: Exponential function with underflow protection.ModuleBase::truncated_erfc: Complementary error function with cutoff for large arguments.ModuleBase::truncated_underflow: Optimized function to force small values to zero. It utilizes IEEE 754 bitwise operations fordoubleandfloattypes to efficiently detect and handle underflow, replacing verbose inline code primarily used for__SW(Sunway) architecture optimizations.Refactoring:
source/source_pw/module_pwdft/kernels/force_op.cpp: Simplified__SWmacro blocks by replacing manual bitwise exponent checks withModuleBase::truncated_underflow.source/source_pw/module_pwdft/kernels/stress_op.cpp: AppliedModuleBase::truncated_underflowfor optimization and adoptedModuleBase::truncated_exp.source/source_pw/module_pwdft/forces.cpp: Updated references to use the newModuleBase::truncated_erfcandModuleBase::truncated_exp.source/source_pw/module_pwdft/vl_pw.cpp: Updated references to useModuleBase::truncated_exp.