Refactor: add Per-spin HContainer wrappers for nspin=2

Author: dyzheng

source/source_io/module_ctrl/ctrl_scf_lcao.cpp

@@ -224,12 +224,6 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell,
 
         ModuleIO::write_hsr(hr_vec, sr, &ucell, precision, pv,
                             out_app_flag, ucell.get_iat2iwt(), ucell.nat, istep);
-
-        // nspin=2: getHR_vector() returns new'd temporary objects
-        if (PARAM.inp.nspin == 2)
-        {
-            for (auto* p : hr_vec) { delete p; }
-        }
     }
 
     //------------------------------------------------------------------

source/source_lcao/hamilt_lcao.cpp

@@ -484,9 +484,9 @@ std::vector<HContainer<TR>*> HamiltLCAO<TK, TR>::getHR_vector()
     if (PARAM.inp.nspin == 2)
     {
         const int nnr = this->hRS2.size() / 2;
-        HContainer<TR>* hr_up = new HContainer<TR>(*this->hR, this->hRS2.data());
-        HContainer<TR>* hr_dn = new HContainer<TR>(*this->hR, this->hRS2.data() + nnr);
-        return {hr_up, hr_dn};
+        this->hr_spin_up_ = std::make_unique<HContainer<TR>>(*this->hR, this->hRS2.data());
+        this->hr_spin_dn_ = std::make_unique<HContainer<TR>>(*this->hR, this->hRS2.data() + nnr);
+        return {this->hr_spin_up_.get(), this->hr_spin_dn_.get()};
     }
     else
     {

source/source_lcao/hamilt_lcao.h

@@ -10,6 +10,7 @@
 #include "source_lcao/hs_matrix_k.hpp"
 #include "source_lcao/module_hcontainer/hcontainer.h"
 
+#include <memory>
 #include <vector>
 
 #include "source_lcao/setup_deepks.h" // mohan add 20251008
@@ -127,8 +128,8 @@ class HamiltLCAO : public Hamilt<TK>
     std::vector<TR>& getHRS2() { return this->hRS2; }
 
     /// Get HR as a vector of HContainer pointers (one per spin).
-    /// For nspin=2, creates temporary HContainers wrapping each spin half of hRS2.
-    /// Caller must delete returned pointers when nspin=2.
+    /// For nspin=2, returns pointers to internally managed per-spin wrappers over hRS2.
+    /// Returned pointers are owned by this class; caller must NOT delete them.
     std::vector<HContainer<TR>*> getHR_vector();
 
     /// refresh the status of HR
@@ -172,6 +173,11 @@ class HamiltLCAO : public Hamilt<TK>
     // save them in this->hRS2;
     std::vector<TR> hRS2;
 
+    /// Per-spin HContainer wrappers for nspin=2 (owned by this class).
+    /// Rebuilt by getHR_vector() whenever hRS2 is resized.
+    std::unique_ptr<HContainer<TR>> hr_spin_up_;
+    std::unique_ptr<HContainer<TR>> hr_spin_dn_;
+
     int refresh_times = 1;
 
     //! current_spin for NSPIN=2 case