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Fix: calculate magnetic moments with onsite_radius>0(DFT+U case) #6024

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Merged
merged 1 commit into from
Mar 19, 2025
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Fix: calculate magnetic moments with onsite_radius>0(DFT+U case) #6024

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4 changes: 2 additions & 2 deletions source/module_io/output_mulliken.h
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Original file line number Diff line number Diff line change
Expand Up @@ -138,7 +138,7 @@ void cal_mag(Parallel_Orbitals* pv,
auto sc_lambda
= new hamilt::DeltaSpin<hamilt::OperatorLCAO<TK, double>>(nullptr,
kv.kvec_d,
nullptr,
dynamic_cast<hamilt::HamiltLCAO<TK, double>*>(p_ham)->getHR(),
ucell,
&gd,
two_center_bundle.overlap_orb_onsite.get(),
Expand All @@ -164,7 +164,7 @@ void cal_mag(Parallel_Orbitals* pv,
auto sc_lambda = new hamilt::DeltaSpin<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>>(
nullptr,
kv.kvec_d,
nullptr,
dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(p_ham)->getHR(),
ucell,
&gd,
two_center_bundle.overlap_orb_onsite.get(),
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