Feature: Support ultrasoft pseudopotentials (USPP) in PW BPCG - #7904
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AsTonyshment
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mohanchen
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September 3, 2026 11:36
AsTonyshment
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🟡 Changes recommended
The review found build/robustness issues in changed code (notably missing standard headers for newly used std:: APIs, plus a couple of fragile size checks) that should be corrected before approval.
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Pull request overview
This PR extends the PW BPCG diagonalization path to support ultrasoft pseudopotentials (USPP) by consistently treating the Kohn–Sham problem as a generalized eigenproblem with an overlap metric, and adds a CPU regression case to cover the new capability.
Changes:
- Update BPCG (CPU + CUDA + ROCm) to apply the overlap metric in normalization, residuals, orthogonal projection, Cholesky orthogonalization, and line minimization (including safer handling of zero-norm directions and choosing the lower Ritz root).
- Fix USPP data handling/precision issues (radial FFT float handling, projector-occupation storage, GPU table refresh after rescaling) and add a centralized USPP configuration validator.
- Add/refresh tests and reference outputs, including a new PW USPP+BPCG CPU test case.
File summaries
| File | Description |
|---|---|
| tests/16_SDFT_GPU/005_PW_SDFT_MALL_BPCG_GPU/result.ref | Refresh GPU SDFT BPCG reference values. |
| tests/01_PW/CASES_CPU.txt | Register new USPP+BPCG CPU test case. |
| tests/01_PW/212_PW_USPP_BPCG/STRU | New USPP BPCG test structure input. |
| tests/01_PW/212_PW_USPP_BPCG/result.ref | New USPP BPCG reference outputs. |
| tests/01_PW/212_PW_USPP_BPCG/README | Document new USPP BPCG test purpose. |
| tests/01_PW/212_PW_USPP_BPCG/KPT | New test k-point mesh. |
| tests/01_PW/212_PW_USPP_BPCG/INPUT | New USPP+BPCG test input parameters. |
| source/source_pw/module_pwdft/vnl_pw.h | Document radial FFT template constraints. |
| source/source_pw/module_pwdft/vnl_pw.cpp | Refresh host/device beta-projector tables after rescaling. |
| source/source_pw/module_pwdft/vnl_pw_qrad.cpp | Fix float radial FFT handling (avoid reinterpret-cast to double); adjust instantiations. |
| source/source_pw/module_pwdft/uspp_support.h | Declare centralized USPP support validation API. |
| source/source_pw/module_pwdft/uspp_support.cpp | Implement centralized USPP support validation and early rejection. |
| source/source_pw/module_pwdft/stress_us.cpp | Use canonical double-precision USPP projector occupations via ElecState bridge. |
| source/source_pw/module_pwdft/hamilt_pw.cpp | Refactor USPP overlap application path used by BPCG generalized solve. |
| source/source_pw/module_pwdft/force_pw_us.cpp | Use canonical double-precision USPP projector occupations via ElecState bridge. |
| source/source_pw/module_pwdft/CMakeLists.txt | Wire new uspp_support.cpp into the module build. |
| source/source_io/test_serial/read_input_item_test.cpp | Stabilize dense-grid selection unit tests (double_grid reset). |
| source/source_io/module_parameter/read_inp_sys.cpp | Fix explicit dense FFT-grid selection logic for ndz. |
| source/source_hsolver/test/diago_bpcg_test.cpp | Update BPCG unit test to provide an S |
| source/source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu | Apply overlap metric and improved line minimization in ROCm kernels. |
| source/source_hsolver/kernels/cuda/bpcg_kernel_op.cu | Apply overlap metric and improved line minimization in CUDA kernels. |
| source/source_hsolver/kernels/bpcg_kernel_op.h | Extend kernel interfaces to pass S |
| source/source_hsolver/kernels/bpcg_kernel_op.cpp | CPU kernel updates for overlap metric + line minimization behavior. |
| source/source_hsolver/hsolver_pw.cpp | Pass S |
| source/source_hsolver/diago_bpcg.h | Extend BPCG API/data structures to handle generalized eigenproblem (S |
| source/source_hsolver/diago_bpcg.cpp | Implement generalized BPCG flow using overlap operator throughout. |
| source/source_estate/test/elecstate_pw_test.cpp | Assert becsum starts empty for both precisions. |
| source/source_estate/elecstate_pw.h | Store becsum as double vector + expose bridge accessor for force/stress. |
| source/source_estate/elecstate_pw.cpp | Populate canonical double becsum and add Device-template bridge accessor. |
| source/source_esolver/esolver_fp.cpp | Add early USPP configuration validation before numerical initialization. |
| source/Makefile.Objects | Add uspp_support.o to non-CMake object list. |
Review details
- Files reviewed: 31/31 changed files
- Comments generated: 3
- Review effort level: Lite
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Summary
Numerical validation
The same spin-polarized Fe USPP system was evaluated with conventional CG and with BPCG before and after this change. The BPCG rows use
KPAR=1andBNDPAR=2.After the fix, the BPCG total energy differs from CG by approximately$3.8\times10^{-8}$ eV, the integrated charge returns to 8 electrons, and the pressure difference is reduced from approximately 1676.5 kbar to 0.063 kbar.
Other changes
ndzis larger thannz.