Refactor tests of xc module#7475
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June 16, 2026 22:28
…ion parameters for nspin, domag, domag_z
This commit decouples XC_Functional and related libxc functions from the global PARAM object by adding explicit parameters: 1. Modified XC_Functional::v_xc() to accept nspin, domag, domag_z parameters instead of accessing PARAM 2. Modified XC_Functional::gradcorr() to accept nspin, domag, domag_z parameters 3. Modified XC_Functional::set_xc_type() to accept nspin parameter 4. Modified XC_Functional_Libxc::v_xc_libxc() to accept nspin, domag, domag_z parameters 5. Modified XC_Functional_Libxc::v_xc_meta() to accept nspin parameter Updated all call sites in: - source_estate/module_pot/pot_xc.cpp - source_estate/module_pot/pot_xc_fdm.cpp - source_pw/module_pwdft/forces_cc.cpp - source_pw/module_pwdft/stress_cc.cpp - source_hamilt/module_xc/xc_pot.cpp - source_hamilt/module_xc/libxc_pot.cpp - source_hamilt/module_xc/libxc_abacus.h Updated test files to remove PARAM dependencies: - test_xc3.cpp: Removed PARAM include and initialization - test_xc5.cpp: Removed PARAM include and initialization, updated v_xc, v_xc_meta calls - xctest.h: Removed PARAM include and initialization Default parameter values are provided for backward compatibility.
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June 17, 2026 09:04
…prove parameter passing Summary of changes: 1. Modified libxc_abacus.h: - Removed default value (=1) for nspin parameter in v_xc_libxc - Removed default value (=nullptr) for scaling_factor parameter in v_xc_libxc 2. Modified xc_functional.h: - Changed set_xc_type signature to only accept const std::string xc_func_in - Removed nspin and basis_type parameters from set_xc_type - Removed default parameters from v_xc and gradcorr 3. Modified xc_functional.cpp: - Updated set_xc_type implementation to match new signature - Removed meta-GGA nspin=4 check from set_xc_type (moved to gradcorr) - Removed hybrid functional LCAO check from set_xc_type (no longer needed) - Updated internal set_xc_type calls to use single parameter 4. Modified xc_grad.cpp: - Added meta-GGA nspin=4 check at the beginning of gradcorr function - This is the correct place for runtime validation since nspin is known here 5. Modified xc_pot.cpp: - Updated v_xc_libxc call to pass parameters correctly 6. Modified libxc_pot.cpp: - Updated v_xc_libxc implementation to match new signature 7. Modified stress_gga.cpp: - Changed direct 'true' argument to named variable 'is_stress' for gradcorr call - Improved code readability and maintainability 8. Updated all set_xc_type call sites (12 files): - test_xc.cpp, test_xc1.cpp, test_xc2.cpp, test_xc3.cpp, test_xc5.cpp - xc_functional.cpp, esolver_double_xc.cpp, esolver_ks_lcaopw.cpp - esolver_fp.cpp, Exx_LRI_interface.hpp, xc_kernel.cpp, exx_helper.cpp - All calls now pass only the xc_func_in parameter 9. Updated test_xc3.cpp and test_xc5.cpp: - Added named variables (nspin1, nspin2, nspin4, domag, domag_z, domag_true) - Removed direct numeric literals in function calls Rationale: - Separated functional setup (set_xc_type) from runtime configuration (nspin, basis_type) - Runtime validation checks moved to actual computation functions (gradcorr) - Parameter passing improved with meaningful variable names instead of magic numbers - Code readability and maintainability enhanced - Preparation for future improvements to XC functional interface
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Jun 20, 2026
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Code Review: Refactor tests of xc module
This PR decouples v_xc, v_xc_libxc, v_xc_meta, and gradcorr from the global PARAM singleton by passing nspin, domag, domag_z as explicit parameters. This is a solid testability improvement — the #define private public hack is removed and tests no longer mutate global state.
However, two safety checks were removed/moved as side effects, which warrants attention.
See inline comments for details.
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Jun 20, 2026
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Re-reviewed after updates. The multi-line reformatting in stress_gga.cpp looks good — thanks for addressing that. The design choices (meta-GGA check in gradcorr, link-time __EXX guard) are reasonable. LGTM.
| { | ||
| ModuleBase::TITLE("XC_Functional","gradcorr"); | ||
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| if((func_type == 3 || func_type == 5) && nspin==4) |
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🟢 Suggestion (minor): Consider adding a brief inline comment above this check explaining why it lives in gradcorr() rather than in set_xc_type() — e.g. // Checked here because gradcorr is the actual entry point for the mGGA path. This helps future contributors understand the design intent.
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