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dyzheng
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Fix(deltaspin): fix pauli_to_moment My sign convention and enable PW 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.
1 parent 21117cb commit 7fff0c9

8 files changed

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‎source/source_lcao/module_deltaspin/spin_constrain.h‎

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@@ -79,7 +79,7 @@ inline ModuleBase::Vector3<double> pauli_to_moment(const std::complex<double> oc
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{
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return ModuleBase::Vector3<double>(
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weight * (occ[1] + occ[2]).real(),
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-weight * (occ[1] - occ[2]).imag(),
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weight * (occ[1] - occ[2]).imag(),
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weight * (occ[0] - occ[3]).real()
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);
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}

‎tests/17_DS_DFTU/14_PW_DS_S4_XYZ/result.ref‎

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‎tests/17_DS_DFTU/15_PW_DS_S4_Z/result.ref‎

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‎tests/17_DS_DFTU/16_PW_DS_S4_XY/result.ref‎

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‎tests/17_DS_DFTU/18_PW_DFTU_DS_S2_Z/result.ref‎

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‎tests/17_DS_DFTU/19_PW_DFTU_DS_S4_XY/result.ref‎

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‎tests/17_DS_DFTU/41_PW_DS_S4_Thr10_XY/result.ref‎

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