Fix: out_mul with DFT+U

dyzheng · Jan 14, 2025 · a682dd7 · a682dd7
1 parent 71e2dea
commit a682dd7
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/source/module_io/output_mulliken.h b/source/module_io/output_mulliken.h
@@ -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(),
@@ -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(),