Fix: DeltaSpin energy fix - #7748
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August 1, 2026 23:57
… basis - cal_escon(): replace is_Mi_converged gate with lambda_/Mi_ empty check to prevent segfault when uninitialized - elecstate_pw: add get_spin_constrain_energy() override so PW basis computes DeltaSpin constraint energy (previously returned 0.0) - elecstate_pw.h: declare get_spin_constrain_energy() override Note: this fix enables escon computation for PW DeltaSpin but lambda values from BFGS optimizer may differ from accel branch due to energy functional convention differences. Full convergence with accel requires lambda_loop.cpp migration.
… refs Source changes: - cal_escon(): replace is_Mi_converged guard with lambda_/Mi_ empty check to prevent segfault when uninitialized (matching accel convention) - elecstate_pw: add get_spin_constrain_energy() override so PW basis includes DeltaSpin constraint energy in total energy (was always 0) Test refs regenerated for 7 cases with significant energy changes: - 14_PW_DS_S4_XYZ, 15_PW_DS_S4_Z, 16_PW_DS_S4_XY - 18_PW_DFTU_DS_S2_Z, 19_PW_DFTU_DS_S4_XY, 21_PW_DFTU_DS_S4_Z - 41_PW_DS_S4_Thr10_XY nspin=2 tests and ReadLam/Thr1e10 tests unchanged.
…escon Source fixes: - spin_constrain.h: fix My = -Im(occ1-occ2) → Im(occ1-occ2) The magnetic moment y-component had the wrong sign in the Pauli matrix transformation, causing incorrect Mi computation for nspin=4 DeltaSpin. - cal_escon(): replace is_Mi_converged guard with lambda_/Mi_ empty check - elecstate_pw: add get_spin_constrain_energy() for PW basis DeltaSpin Refs regenerated for nspin=4 DeltaSpin cases: 14, 15, 16, 19, 21, 41 Test 18 unchanged, nspin=2 tests unchanged.
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AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.Linked Issue
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Unit Tests and/or Case Tests for my changes
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Governance Notes