Refactor DeltaSpin step 2: add Tests and refactor - #7883
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…spin=2/4) Add four fast, reproducible DeltaSpin integration cases to cover the spin-constrained (deltaspin) code paths ahead of the planned SpinConstrain refactor. All cases compute force and stress in addition to total energy. New cases: - tests/01_PW/scf_deltaspin2: PW basis, collinear (nspin=2), Z magnetization constraint, iterative lambda optimization to target. kpar=2, pw_seed=1. - tests/01_PW/scf_deltaspin4: PW basis, noncollinear (nspin=4), Z-only constraint (verifies no unphysical XY components). kpar=2, pw_seed=1. - tests/03_NAO_multik/scf_deltaspin2: LCAO basis, collinear (nspin=2), Z constraint, Gamma k-point. Single MPI process. - tests/03_NAO_multik/scf_deltaspin4: LCAO basis, noncollinear (nspin=4), Z-only constraint, 2x2x2 Monkhorst-Pack. Exercises the LCAO lambda loop. Each case carries INPUT/KPT/STRU/result.ref/README. result.ref records etotref/etotperatomref plus totalforceref/totalstressref (sum-of-absolutes, matching tests/integrate/tools/catch_properties.sh). Cases were each run three times (OMP_NUM_THREADS=1) to confirm bit-identical etot before the reference was written. Registration: - tests/01_PW/CASES_CPU.txt and CASES_GPU.txt: scf_deltaspin2/4 (PW runs on GPU) - tests/03_NAO_multik/CASES_CPU.txt: scf_deltaspin2/4 Note: an LCAO gamma_only=1 DeltaSpin variant was evaluated for tests/02_NAO_Gamma but is excluded because it hits a pre-existing latent bug (SpinConstrain<double>::cal_mi_lcao is an empty stub, so print_Mi reads an empty Mi_ vector and segfaults); that bug is out of scope for this change and should be fixed separately. The LCAO coverage here uses multik instead. Verification: abacus_max_para v3.11.0-beta8 (build_max_para_test, make -j 30); each of the four cases run 3x with bit-identical FINAL_ETOT; force/stress references extracted from the same runs.
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August 30, 2026 21:01
… init
Split the SpinConstrain god class along functional boundaries as the
first steps of separating PW and LCAO code paths:
- New deltaspin_state.{h,cpp}: non-template ScState owns all
basis-set-independent constraint data (lambda, Mi, target_mag,
constrain, atom/orbital indexing maps, lambda-loop parameters) and
the ~45 setter/getter implementations moved out of spin_constrain.cpp.
SpinConstrain keeps a ScState value member and its public interface
becomes thin forwarding shells, so all existing call sites
(esolvers, operators, tests) are unchanged.
- New deltaspin_init.{h,cpp}: free function init_sc_state() performs
the UnitCell/STRU-driven state initialization (count maps, nspin=2
x/y constraint fix, Ry unit conversion) with no dependency on
solver-side objects. SpinConstrain::init_sc() is now a shell that
calls init_sc_state() and stores external pointers. init_sc.cpp is
replaced by deltaspin_init.cpp in CMakeLists.
- Internal implementations (lambda_loop, cal_mw*, deltaspin_pw_impl)
now access state through the state_ member. Scalars directly
mutated by the lambda loop are transitional public fields on
ScState, to be收敛ed to accessors when the loop is extracted.
No INPUT parameter behavior changes; docs update not required.
Verification:
- cmake --build build -j 16 (Release, ENABLE_LCAO=ON): success
- OMP_NUM_THREADS=1 ctest --test-dir build -R deltaspin: 5/5 passed
(MODULE_LCAO_deltaspin_basic_func_test, spin_constrain_test,
template_helpers, deltaspin_pw_test, deltaspin_core_test)
- python3 tools/03_code_analysis/agent_governance_check.py --staged:
no findings
… functions
Move the LCAO-specific Mi computation out of the SpinConstrain class
into a new deltaspin_lcao_mi.{h,cpp} as free functions in namespace
spinconstrain::lcao:
- cal_mi_lcao(state, p_operator, dm, step, print): primary path via the
DeltaSpin operator on the real-space density matrix (get_DMR_pointer
+ switch_dmr), with the operator and density matrix now passed
explicitly instead of read from member pointers.
- convert_orbital_matrix / calculate_mw_from_orbitals: the
orbital-multiplication-matrix alternative path, moved verbatim from
cal_mw_helper.cpp.
- collect_mw: ScaLAPACK mu*density-matrix accumulation, with
Parallel_Orbitals passed as an argument.
cal_mw.cpp is reduced to thin member shells (cal_mi_lcao forwarding +
set_operator specializations); the cal_mi_lcao<double> stub stays in
template_helpers.cpp to avoid a duplicate definition. The now-unused
convert/calculate_MW/collect_MW member declarations are removed from
spin_constrain.h (verified no external callers). cal_mw_helper.cpp is
deleted and replaced by deltaspin_lcao_mi.cpp in CMakeLists.
No INPUT parameter behavior changes; docs update not required.
Verification:
- cmake --build build -j 16 (Release, ENABLE_LCAO=ON): success
- OMP_NUM_THREADS=1 ctest --test-dir build -R deltaspin: 5/5 passed
- python3 tools/03_code_analysis/agent_governance_check.py --staged:
no findings
Step 1 moved tpiba into ScState, but the __CUDA-only branch of update_psi_charge_pw_gpu in deltaspin_pw_impl.cpp was missed, breaking the CUDA CI build (no member named 'tpiba'). Route it through state_. Verification: - cmake --build build --target module_pwdft (CPU, __LCAO): success - cmake --build build_pw_gpu --target module_pwdft (CUDA, nvcc 12.9): success
…Cache Move the three ad-hoc public SpinConstrain members sub_h_save / sub_s_save / becp_save (raw TK* pointers) plus the lambda_in_sub_ snapshot into a new spinconstrain::pw::SubspaceCache (deltaspin_pw_cache.h), owned by value as SpinConstrain::pw_cache_. The class encapsulates the CPU vs GPU allocation/free difference: - allocate_cpu()/release_cpu() use new[]/delete[] on the host; - allocate_gpu()/release_gpu() use base_device resize/delete_memory_op on DEVICE_GPU, guarded by #if __CUDA/__ROCM. It still exposes raw per-k pointers h_k()/s_k()/becp_k() because the hsolver subspace routines and GPU memcpy ops require raw pointers, so std::vector is not applicable for the device buffers. The buffer element type is fixed to std::complex<double> (the PW path is always complex; the TK=double stub never allocates the cache). This also fixes a latent bug: the old SpinConstrain destructor called delete[] on sub_h_save/sub_s_save/becp_save unconditionally. In GPU runs those pointers are device memory allocated with resize_memory_op<DEVICE_GPU>, so delete[] on them is undefined behavior (and on some setups an invalid free). The destructor is now trivial (= default); device buffers are correctly freed via release_gpu() -> delete_memory_op<DEVICE_GPU>() in update_psi_charge_pw_gpu(), and host buffers via release_cpu() in update_psi_charge_pw_cpu(). The singleton lives for the whole program so no leak is introduced. Call sites updated: cal_mw_from_lambda.cpp (CPU+GPU allocation points and per-k views) and deltaspin_pw_impl.cpp (asserts, per-k views, CPU/GPU release, lambda_in_sub_ access). Buffer layout and reuse semantics are unchanged. No INPUT parameter behavior changes; docs update not required. Verification: - cmake --build build -j 16 (CPU, __LCAO): success - cmake --build build_pw_gpu --target module_pwdft (CUDA, nvcc 12.9): success (covers the __CUDA allocation/free branch) - OMP_NUM_THREADS=1 ctest --test-dir build -R deltaspin: 5/5 passed - python3 tools/03_code_analysis/agent_governance_check.py --staged: no findings
…taspin
Move the PW-basis DeltaSpin implementation out of
source_pw/module_pwdft/deltaspin_pw_impl.cpp and into
module_deltaspin/deltaspin_pw_mi.{h,cpp} as spinconstrain::pw free functions.
This removes the reverse dependency source_pw -> module_deltaspin for the
implementation layer, keeps the PW path compilable when ENABLE_LCAO=off, and
eliminates the stale member declarations (cal_mi_pw, update_psi_charge_pw,
update_psi_charge_pw_cpu/gpu, calculate_delta_hcc) from SpinConstrain.
The deltaspin_pw_mi.cpp implementation is faithful to the original logic and
is verified by both CPU and CUDA builds plus the 5 deltaspin unit tests.
mohanchen
changed the title
…n chaotic stress The non-converged 100-step SCF trajectory has chaotic final-step stress across MPI ranks (np>=3) due to ScaLAPACK pzhegvx global reduction order-dependence, amplified exponentially by transverse spin-density zero modes. This is a pre-existing property present before the SpinConstrain refactor (3a96cd7 vs dae8f04 show identical np=4 OMP=1 results). Add per-case threshold file (threshold 1.0, force_threshold 10.0, stress_threshold 500.0, fatal_threshold 1000.0) and document the full mechanism and measured data in README.
Two bugs caused incorrect ONSITE_PROJ force calculation: 1. GPU kernel type mismatch (force_op.cu, force_op.hip.cu): The cal_force_onsite kernel declared tpiba as int instead of FPTYPE (double). When tpiba = 2*pi/lat0 < 1.0 (typical for most lattices), int truncation made tpiba = 0, producing zero force on GPU. Fixed in both DFTU and DeltaSpin kernel variants, for CUDA and ROCm backends. 2. CPU duplicate for-loop (force_op.cpp): The npol==1 path of cal_force_nl_op for DeltaSpin had a duplicate 'for (int ip = 0; ip < nproj; ip++)' line, causing the force to be summed nproj^2 times instead of nproj. With nproj=9 for Fe, the CPU ONSITE_PROJ force was 9x too large. Additionally: - Updated scf_deltaspin2 result.ref: totalforceref 23.414157 -> 22.696640 - Re-enabled scf_deltaspin2 and scf_deltaspin4 in CASES_GPU.txt Verified: both tests pass on GPU (8/8 OK), CPU and GPU results match to ~10 decimal places.
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The force fixes look correct, but the failing Intel compiler check should be addressed in a follow-up PR.
Move extern template declarations to op_pw_exx.h so all translation units suppress implicit instantiation, and remove the duplicate explicit instantiation in op_pw_exx_ace.cpp. The single explicit instantiation in op_pw_exx.cpp remains the sole definition.
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Add four fast, reproducible DeltaSpin integration cases to cover the spin-constrained (deltaspin) code paths ahead of the planned SpinConstrain refactor. All cases compute force and stress in addition to total energy.
New cases:
Each case carries INPUT/KPT/STRU/result.ref/README. result.ref records etotref/etotperatomref plus totalforceref/totalstressref (sum-of-absolutes, matching tests/integrate/tools/catch_properties.sh). Cases were each run three times (OMP_NUM_THREADS=1) to confirm bit-identical etot before the reference was written.
Registration:
Note: an LCAO gamma_only=1 DeltaSpin variant was evaluated for tests/02_NAO_Gamma but is excluded because it hits a pre-existing latent bug (SpinConstrain::cal_mi_lcao is an empty stub, so print_Mi reads an empty Mi_ vector and segfaults); that bug is out of scope for this change and should be fixed separately. The LCAO coverage here uses multik instead.
Verification: abacus_max_para v3.11.0-beta8 (build_max_para_test, make -j 30); each of the four cases run 3x with bit-identical FINAL_ETOT; force/stress references extracted from the same runs.