Feature: add gga_grad parameter for noncollinear spin GGA functional - #7758
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dyzheng wants to merge 3 commits into
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Feature: add gga_grad parameter for noncollinear spin GGA functional#7758dyzheng wants to merge 3 commits into
dyzheng wants to merge 3 commits into
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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
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AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.Linked Issue
Fix #7730
Unit Tests and/or Case Tests for my changes
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Governance Notes