Fix: DeltaSpin energy fix - #7748
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mohanchen merged 5 commits intoAug 2, 2026
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… 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.
elecstate_pw.cpp now calls spinconstrain::SpinConstrain< std::complex<double>>::getScInstance()/cal_escon() via the new get_spin_constrain_energy() override. The MODULE_ESTATE_elecstate_pw unit test compiles elecstate_pw.cpp directly but did not link the deltaspin module, causing undefined-reference link errors in BUILD_TESTING builds (test.yml and cuda.yml CI jobs). Add spin_constrain.cpp to the test SOURCES, mirroring the existing MODULE_LCAO_deltaspin_spin_constrain_test pattern.
mohanchen
added
Bugs
ElecStatePW::get_spin_constrain_energy() is a new virtual override that needs a definition in the vtable. Test targets (MODULE_HSOLVER_base, MODULE_HSOLVER_pw, MODULE_HSOLVER_sdft) compile a mock implementation of ElecStatePW methods instead of linking elecstate_pw.cpp, and were missing a stub for this new method, causing: undefined reference to ElecStatePW::get_spin_constrain_energy()
mohanchen
approved these changes
Aug 2, 2026
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We need to include those tests in CICD. |
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