diff --git a/source/source_lcao/module_operator_lcao/dspin_lcao.cpp b/source/source_lcao/module_operator_lcao/dspin_lcao.cpp
index 6d487b2fe2..8f8e975587 100644
--- a/source/source_lcao/module_operator_lcao/dspin_lcao.cpp
+++ b/source/source_lcao/module_operator_lcao/dspin_lcao.cpp
@@ -228,8 +228,21 @@ void hamilt::DeltaSpin<hamilt::OperatorLCAO<TK, TR>>::cal_pre_HR()
     }
     this->paraV = this->hR->get_paraV();
     ModuleBase::timer::start("DeltaSpin", "cal_pre_HR");
+    // Reset the caches from a possible previous initialization:
+    // pre_hr holds raw HContainer pointers, so clear() alone would leak them,
+    // and stale B_I_data would survive for atoms that are no longer constrained.
+    for (auto& hr : this->pre_hr)
+    {
+        delete hr;
+    }
     this->pre_hr.clear();
     this->pre_hr.resize(this->ucell->nat, nullptr);
+    for (auto& b : this->B_I_data)
+    {
+        b.clear();
+    }
+    this->B_I_data.clear();
+    this->B_I_data.resize(this->ucell->nat);
 
     const int npol = this->ucell->get_npol();
     size_t memory_cost = 0;