Conversation
added 3 commits
August 2, 2026 11:06
The gga_grad=3 path (default for nspin=4) incorrectly used the collinear approximation (gga_grad=1) within libxc instead of the Scalmani-Frisch gradient method (gga_grad=2). This caused inconsistent results for noncollinear GGA calculations. Fix: extend libxc_pot.cpp and libxc_tools.cpp gga_grad==2 checks to also match gga_grad==3, routing both through the SF gradient path. Also fix input_parameter.h: restore out_hsr/out_hsk/out_hsr_npz_compat members removed during cherry-pick that were present in newer develop.
- Fix libxc_tools.cpp vtxc: use chr->rho[is][ir] (nspin=4 density) instead of libxc-format rho (up/dn spin density) - Revert libxc_setup.cpp to develop (the accel branch changes had map key collision, PBEH param count error, and weakened param validation) - Revert input_parameter.h: restore develop defaults for device, sc_* params, xc_exch_ext/xc_corr_ext; keep only gga_grad=3 - Revert docs to develop version
- libxc_pot.cpp: comments for SF gradient decomposition, gga_grad branching - libxc_tools.cpp: comment for nspin=4 SF dh path with 4-component potential - xc_pot.cpp: comment for non-libxc SF builtin dispatch - xc_functional_gga_noncol_sf_builtin.cpp: header comment block with Scalmani-Frisch reference, chain-rule formulas, and step-by-step labels
…ain.md Add item.description for gga_grad in read_input_item_elec_stru.cpp and regenerate docs/parameters.yaml to fix the CI check that compares the yaml against the output of --generate-parameters-yaml. Also add the gga_grad entry to docs/advanced/input_files/input-main.md.
…thm (gga_grad=0) - Add gga_grad parameter to XC_Functional::v_xc and XC_Functional_Libxc::v_xc_libxc instead of reading PARAM.inp.gga_grad inside the xc module; update all call sites. - Pass use_sf/has_mag down to convert_vtxc_v, convert_v_nspin4 and convert_v_nspin4_sf; drop PARAM reads from libxc_pot.cpp, libxc_tools.cpp, xc_pot.cpp and the SF builtin (net global-dependency delta of the PR is now zero). - gga_grad=0 (new default) selects the original algorithm so existing results are unchanged; gga_grad=1 keeps the collinear approximation, 2/3 select the SF-based paths. - Revert unrelated default arguments added to libxc_abacus.h interfaces and restore the init_func doc comment. - Forward-declare Charge in xc_functional_gga_noncol_sf_builtin.h.
…_vtxc_v The gga_grad=2/3 branch of convert_vtxc_v wrote the 4-component dh into v(2,:) and v(3,:) of a 2-row matrix (out-of-bounds). Map dh back to the spin-up/down representation with the inverse of the SF decomposition: v_up -= dh0 + sum_mu dh_mu * m_hat_mu, v_dn -= dh0 - sum_mu dh_mu * m_hat_mu. The vtxc accumulation over the 4 nspin=4 channels is unchanged.
Methods 2 and 3 share the same chain-rule spin-up/down gradients grad(rho_up/dn) = (grad(rho) +/- m_hat . grad(m))/2, but differ in the divergence of h = df/d(grad rho) in the potential: - gga_grad=2 (projected): v_mu -= m_hat_mu * div((h_up - h_dn)/2), dropping the (h_up - h_dn) . grad(m_hat_mu) cross terms; - gga_grad=3 (full SF): v_mu -= div((h_up - h_dn)/2 * m_hat_mu), retaining all cross terms. Implement the projected variant in cal_dh_sf (LIBXC path) and in v_xc_ncgga_sf_builtin (built-in path, now also dispatched for gga_grad=2), and document the formula-level differences in the code comments and in the gga_grad INPUT documentation.
cal_gdr_sf computed the 'total density' gradient from rho[ir*nspin+0], which is rho_up in the LIBXC layout, not the total density. Use chr->rho[0] + chr->rho_core instead, matching the up/down decomposition in convert_rho_amag_nspin4 and the SF builtin. Add gga_grad unit tests (test_xc5.cpp): exact values for compute_mag_part_nspin4, convert_v_nspin4 and convert_v_nspin4_sf; the projection identity of the gga_grad=2 divergence in cal_dh_sf; dispatch/crash-free checks and regression anchors for the built-in and LIBXC SF paths of v_xc. Note that the mocked pointwise FFT cannot distinguish methods 2 and 3 numerically (verified on real grids). Also sync the input-main.md index/blank lines with docs/generate_input_main.py (CI documentation consistency check).
The original algorithm (gga_grad=0) uses the global magnetization direction inferred from the STRU initial moments (lsign_/ux_): when all initial moments are collinear, their common direction serves as a global quantization axis and up/down densities are defined w.r.t. it via sign(m . u). This matches nspin=2 collinear results exactly but makes the magnetic potential energy surface discontinuous when moments are tilted slightly away from collinearity. gga_grad=1 now forces neg=1 in noncolin_rho (local |m| decomposition), keeping the magnetic potential energy surface continuous at the price of exact nspin=2 consistency. gradcorr takes gga_grad explicitly; the stress path is updated accordingly. Unit tests cover the noncolin_rho sign mechanism and that gga_grad=1 reproduces the lsign_=false result.
mohanchen
reviewed
Aug 4, 2026
- Use unitcell::cal_ux (namespace of the current develop) in the xc
unit tests and keep the source_cell/cal_ux.h include; revert the
elecstate::cal_ux adaptation in xc3_mock.h accordingly.
- Rename xc_functional_gga_noncol_sf_builtin.{h,cpp} to the shorter
xc_functional_ncgga_sf.{h,cpp}.
7 tasks done
aboys-cb
added a commit
to MagTheoryLab/abacus-develop
that referenced
this pull request
Sep 7, 2026
Based-on: deepmodeling#7758 Co-authored-by: dyzheng <zhengdy@aisi.ac.cn>
aboys-cb
added a commit
to MagTheoryLab/abacus-develop
that referenced
this pull request
Sep 7, 2026
Based-on: deepmodeling#7758 Co-authored-by: dyzheng <zhengdy@aisi.ac.cn>
Collaborator
|
I will close this PR, the reason is described in PR #7924 |
mohanchen
added a commit
that referenced
this pull request
Sep 29, 2026
* fix(hsolver): honor Hermitian upper triangles in native ELPA and cuSolver (cherry picked from commit 4186ff0) * fix(hsolver): honor Hermitian upper triangle in genelpa (cherry picked from commit e27ef66) (cherry picked from commit 1c48b26) * Fix second generalized ELPA transform (cherry picked from commit 53208bf) (cherry picked from commit 0cb1912) * fix(test): allocate the advertised LAPACK workspace (cherry picked from commit bb8688e) * fix(deltaspin): align lambda operator with Pauli moments (cherry picked from commit 1b6ecbf) * refactor(xc): add C2 radial and exact spin-density maps * refactor(libxc): add weighted density and sigma sanitizer derivatives * feat(xc): add gga_grad 1 and 2 with discrete variational potentials Based-on: #7758 Co-authored-by: dyzheng <zhengdy@aisi.ac.cn> * fix(xc): close gga_grad 2 builtin and LibXC stress derivatives Based-on: #7758 Co-authored-by: dyzheng <zhengdy@aisi.ac.cn> * fix(exx): average irreducible densities over the little group Project multi-k density matrices before star restoration to preserve the symmetry assumed by reduced EXX contractions. Add complex-density and spin-channel regressions and update the Si HSE reference after independent solver and full-contraction checks. (cherry picked from commit b0441a9) * fix(build): link builtin NCGGA sources in Makefile and solvation tests Add the builtin NCGGA implementation and radial helper to the legacy XC object list and both solvation test targets that compile xc_grad.cpp directly. This resolves the undefined NCGGA_SF_Builtin symbols in the CPU/CUDA test links and the Intel Makefile build. Validation: both MODULE_HAMILT_surchem_cal_vcav and MODULE_HAMILT_surchem_cal_vel rebuilt and passed CTest on Sai DSPRHBM; Makefile OBJS_XC expansion includes both objects. Full CUDA and Intel Makefile builds remain covered by CI. * docs: synchronize EXX symmetry description with parameter source (cherry picked from commit 8d632aa) * test(xc): use finite range separation in NCGGA scaling checks Use the same finite omega for energy and stress evaluations. LibXC 5.1.7 reproduces NaN derivatives at zero omega; the finite-omega fixture passes all 32 tests in serial and MPI2 with LibXC 5.1.7 and 7.0.0. Keep production behavior and test tolerances unchanged. * refactor(xc): pass spin controls explicitly to force and stress helpers Address review feedback by removing PARAM reads from cal_force_cc, stress_cc and stress_gga and updating PW, LCAO, SDFT and OFDFT callers. Name the legacy gga_grad test input explicitly. Production parameter values and numerical formulas are unchanged; no INPUT documentation changes are required. Validation: Sai DSPRHBM job 1196207 rebuilt abacus_basic_para and four XC test executables. Five CTest entries passed, including serial and MPI2 NCGGA finite differences. CUDA validation remains for CI. * refactor(xc): pass controls explicitly and simplify regression tests * test: add PW and LCAO gga_grad=2 regression cases --------- Co-authored-by: Chen Chengbing <1747193328@qq.com> Co-authored-by: TaoXia <taoxia@mail.ustc.edu.cn> Co-authored-by: dyzheng <zhengdy@aisi.ac.cn> Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Reminder
AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.Linked Issue
Fix #7730
Unit Tests and/or Case Tests for my changes
What's changed?
Governance Notes