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Feature: support EXX PW (screened hybrid) NSCF - #8093
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Static review focused on code quality and user usability at c33bda5: two source-input compatibility issues and four non-blocking suggestions below. Independent source inspection and governance/whitespace checks completed; no builds, runtime tests or CI verification were performed.
| const std::string filename = ModuleIO::filename_output(readin_dir, "wf", "pw", iq, | ||
| exx_source_points_.ik2iktot, inp.nspin, nks, 2, false, false, -1); | ||
| std::ifstream in(filename, std::ios::binary); | ||
| const auto metadata = read_exx_source_header(in); |
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Non-blocking: Please include filename and the source index when annotating a header/grid validation failure. If one of many wfk files is missing or truncated, these new checks report only a generic EXX source error and exit before the existing reader can name the file, leaving the user to locate it manually. A focused diagnostic follow-up is fine.
…e occupations, fix doc suffix - Treat explicit zero exx_fock_alpha as an omitted Fock term in NSCF validation and in SCF/NSCF configuration comparison. - Reject out-of-range source occupations with a diagnostic naming the unsupported smearing, and require smearing_method fixed in the doc. - Add suffix hybrid to the SCF doc snippet so read_file_dir resolves. - Cover the explicit-zero Fock input in the workflow regression and the smearing diagnostic in the occupation unit test.
Drop tests/integrate/tools/test_hybrid_nscf.py and register two cases in tests/01_PW following the get_wf/get_pchg precedent: nscf_hse_same commits the frozen HSE SCF source (binary wavefunctions, eig_occ.txt, charge restart, INPUT.info) and solves the same mesh with more bands plus an explicit zero exx_fock_alpha; nscf_hse_path reads that source through a relative read_file_dir and solves an independent target k-point list. Bands are compared against committed references; both cases are registered for CPU and GPU suites. Update the documentation verification section.
Resolve conflicts: accept upstream deletion of docs/parameters.yaml and docs/advanced/input_files/input-main.md (both are generated in CI from source annotations since deepmodeling#7976; this branch's documentation edits live in the source annotations); keep both prepare_exx_nscf members and RT-TDDFT prepare_init_hamilt in esolver_ks_pw.h; keep both new case registrations in tests/01_PW/CASES_CPU.txt.
Only the MP smearing family can write occupations outside [0, k-point weight]; fixed, gauss, mv and fd stay non-negative and are accepted. Say so in the error message and the hybrid NSCF documentation.
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set_source now takes the source basis, k points and occupations by value handle and keeps them alive itself, instead of storing observer pointers into ESolver members. prepare_exx_nscf becomes a free function with local state only, ESolver_KS_PW drops its four exx_source members, and the staging wavefunction copy is released when the function returns instead of persisting alongside the operator's own copy for the whole NSCF run. The precision-converting constructor now rejects operators with an installed source.
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PW screened hybrid NSCF solves independent target K points and additional bands from a frozen SCF source. It reuses existing binary wavefunctions and
eig_occ.txt, with no changes to their formats or existing IO implementations.PW HSE shares LCAO's
exx_singularity_correction limitsdefault;gygipreserves the historical PW correction. Configuration differences and missingINPUT.infowarn and continue. Invalid numerical source data remains an error.Linked Issue
None.
Changes
nspin=1/2,kpar=bndpar=1. ACE, SOC, unscreened hybrid NSCF, forces and stress remain unsupported. PW EXX runs with symmetry disabled; inputsymmetry=0is reset to-1.Verification
Numerical regressions passed at
f7f73560f, usingOMP_NUM_THREADS=1:ctest --test-dir /tmp/abacus-hybrid-nscf-pr-build -V -R '^(MODULE_ESOLVER_pw_hybrid_source|MODULE_IO_read_item_serial)$' python3 tests/integrate/tools/test_hybrid_nscf.py /tmp/abacus-hybrid-nscf-pr-build/abacus_std_para --mpi-ranks 2 --workdir /tmp/hybrid-audit-cpu-regression python3 tests/integrate/tools/test_hybrid_nscf.py /tmp/abacus-hybrid-nscf-pr-gpu-build/abacus_pw_gpu --gpu --workdir /tmp/hybrid-audit-gpu-regressionBoth CPU/CUDA builds, four source-adapter unit cases, six INPUT cases and both workflow scripts passed. CPU/CUDA double results agree at printed precision; CUDA single differs by at most
1.41e-4 eVin the H fixture. Multi-rank CUDA, ROCm and cross-code convergence were not verified.The documentation follow-up rebuilt the CPU executable, checked
-h calculation, and regenerated both INPUT documents. Explicit and automatic target lists gave identical eigenvalues for input symmetry0and-1; the runtime reset warning was confirmed.Governance
Diff checks pass; governance reports no errors. Global references decrease by four; the remaining added reference passes the existing read directory into ESolver. New header includes declare stream/vector interfaces. No exception requested; PR remains draft.