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feat(librpa): strict 2D/3D Coulomb kernels and 2D reader-v1 producer outputs - #8176
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…strict-2D RI-EXX Add the strict-2D/3D Ewald Coulomb controls (ewald dimension, lambda, tail check mode with tolerances and adaptive expansion limits, direct mixed-Fourier 2D and reciprocal 3D Coulomb output selection with quadrature orders, RPA ABFS preorthogonalization, EXX V-matrix screening thresholds) to the input parameters, wire them through the EXX reading path, and extend Exx_Info_RI and the XC functional type so downstream RI modules can consume them. read_input unit tests cover the new keywords.
…metry wiring Port the strict-2D RI-EXX machinery: direct mixed-Fourier 2D and reciprocal 3D bare-Coulomb kernels, the Ewald short-range tail planner with its completeness check, Gaussian auxiliary-basis 2D integrals, MPI shell-key distribution, and the extended LRI_CV pipeline, adapted to develop's p_info_ri and timer conventions. Restore the empty-abfs construction branch in Exx_LRI::init_spencer that the signature unification dropped. The tail completeness check now bounds the projected Gaussian tensor by the RI integral pipeline's own support min(cal_V_Rcut) instead of the raw gaussianized-aux radius sum, which demanded identically-zero blocks and failed coverage in warn mode. Evaluate wigner_d factorials in double so high-L (l>=5) rotation matrices no longer overflow int and produce NaN. Wire the EXX LCAO operator, LR-TDDFT esolver, RDMFT, and center2orbital paths to the extended interfaces, and add unit tests for the kernels, tail utilities, and symmetry rotation.
…s in module_rpa Port the master_ghj output wiring that the module_rpa split dropped: the strict-2D Coulomb head normalization sidecar written next to the reader-v1 Ewald outputs, the direct mixed-Fourier 2D / reciprocal 3D Coulomb output block with its reader-v1 basis export, and the LibRPA io writers (2D head, structure symmetry, BZ sampling) plus RPA ABFS preorthogonalization, all using develop's v1 output naming. Unit tests cover the new io writers.
…cker kinds Add tests/08_RI/61_librpa_2d_reader_v1 exercising the strict-2D Ewald reader-v1 producer contract including the Coulomb head sidecar, with references generated at the producer's single-rank layout, and register it in the LibRPA producer case list. Extend check_librpa_producer.py with the strict_2d_head kind and its self-test. Regenerate the Ewald far-field coulomb_mat references of rpa_scf_gamma and rpa_scf_shrink_multik for the ported tail machinery (energies unchanged to 4e-13 eV).
…il sources Comment the construction the ported kernels implement: the positive Gram quadrature of the direct mixed-Fourier route (the tan-mapped kz rule and the Massidda-constrained Gamma plane), the analytic 2D Gaussian compensation integrals, the Ewald tail planner decision table, the Gaussian decay exponent search, and the strict-2D head normalization. The new sources carried essentially no comments, repeating the review finding from the reader-v1 producer PR. Also drop the INTERFACE OpenMP link added to the device object library during the port: this PR's OpenMP usage lives in the module_ri targets, and develop links the same device objects without publishing OpenMP, so the hunk was unrelated to this PR's scope.
The new operator_exx_nscf_cell_nearest test target referenced lcao_set_mat2d.cpp with one ../ level too many, which only surfaces when ENABLE_LIBRI=ON (the CI test configuration), breaking CMake generate. Two new headers used #pragma once, which the repository governance checker rejects; use traditional include guards, matching the guard style of the neighboring headers.
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Problem
rpa_scf_gamma's guard shell always fails coverage in warn mode; andSymmetry_rotation_k::wigner_doverflows int factorials for l>=5, producing NaN rotation matrices.Change
Exx_LRI::init_spencer; bound the tail check's Gaussian support bymin(cal_V_Rcut); evaluate wigner_d factorials in double.output_ewald_coulombwith v1 naming, plus the LibRPA io writers (head / structure symmetry / BZ sampling) and ABFS preorthogonalization.61_librpa_2d_reader_v1producer contract (including the head sidecar) with single-rank-layout references; regenerated Ewald far-field coulomb_mat references for rpa_scf_gamma / rpa_scf_shrink_multik (energies unchanged to 4e-13 eV); unit tests for the kernels, tail utilities, io writers, and symmetry rotation.Validation
ctest -R "MODULE_RI|MODULE_RPA|read_input|op_exx"— 24/24 pass, including thedirect 2D/3D Coulomb kernels, the Ewald tail planner and utilities, the Gaussian
2D integrals, the reader-v1 io writers, and the symmetry rotation tests.
rpa_scf_gammaandrpa_scf_shrink_multikpass with the regenerated Ewald far-field references;
bse_lr_multik,rt_tddft_pbe0_gamma, and the LibRPA producer contract (cases 60/61/64, includingthe strict-2D head sidecar) pass. The hse / lr_tddft / lr_relax failures seen
locally are LibXC-dependent cases under an
ENABLE_LIBXC=OFFbuild; CI buildswith LibXC enabled.