fix: preserve MDCell build and MPI ownership

Author: Fei Yang

source/Makefile.Objects

@@ -210,6 +210,8 @@ OBJS_CELL=atom_pseudo.o\
     read_pseudo.o\
     cal_wfc.o\
     cal_ux.o\
+    distributed_mdcell_reader.o\
+    md_cell.o\
 
 OBJS_DEEPKS=LCAO_deepks.o\
         deepks_basic.o\

source/source_cell/md_cell.h

@@ -34,6 +34,11 @@ class MDCell : public BaseCell
 {
 public:
     MDCell(UnitCell& ucell, double cutoff, double skin);
+    MDCell(const MDCell&) = delete;
+    MDCell& operator=(const MDCell&) = delete;
+    MDCell(MDCell&&) = default;
+    MDCell& operator=(MDCell&&) = default;
+
     MDCell(const ModuleBase::Matrix3& latvec,
            const ModuleBase::Matrix3& gt,
            double lat0,

source/source_cell/module_neighlist/domain_decomposition.cpp

@@ -40,6 +40,55 @@ DomainDecomposition::~DomainDecomposition()
     }
 }
 
+DomainDecomposition::DomainDecomposition(DomainDecomposition&& other) noexcept
+    : comm_(other.comm_),
+      cart_comm_(other.cart_comm_),
+      owns_cart_comm_(other.owns_cart_comm_),
+      rank_(other.rank_),
+      size_(other.size_),
+      dims_(other.dims_),
+      coords_(other.coords_),
+      margin_(other.margin_),
+      latvec_(other.latvec_),
+      inv_latvec_(other.inv_latvec_),
+      lat0_(other.lat0_),
+      cutoff_(other.cutoff_),
+      skin_(other.skin_)
+{
+    other.comm_ = MPI_COMM_NULL;
+    other.cart_comm_ = MPI_COMM_NULL;
+    other.owns_cart_comm_ = false;
+}
+
+DomainDecomposition& DomainDecomposition::operator=(DomainDecomposition&& other) noexcept
+{
+    if (this != &other)
+    {
+        if (owns_cart_comm_ && cart_comm_ != MPI_COMM_NULL)
+        {
+            MPI_Comm_free(&cart_comm_);
+        }
+        comm_ = other.comm_;
+        cart_comm_ = other.cart_comm_;
+        owns_cart_comm_ = other.owns_cart_comm_;
+        rank_ = other.rank_;
+        size_ = other.size_;
+        dims_ = other.dims_;
+        coords_ = other.coords_;
+        margin_ = other.margin_;
+        latvec_ = other.latvec_;
+        inv_latvec_ = other.inv_latvec_;
+        lat0_ = other.lat0_;
+        cutoff_ = other.cutoff_;
+        skin_ = other.skin_;
+
+        other.comm_ = MPI_COMM_NULL;
+        other.cart_comm_ = MPI_COMM_NULL;
+        other.owns_cart_comm_ = false;
+    }
+    return *this;
+}
+
 double DomainDecomposition::wrap_fractional(double value)
 {
     value -= std::floor(value);

source/source_cell/module_neighlist/domain_decomposition.h

@@ -26,6 +26,10 @@ class DomainDecomposition
 public:
     DomainDecomposition();
     ~DomainDecomposition();
+    DomainDecomposition(const DomainDecomposition&) = delete;
+    DomainDecomposition& operator=(const DomainDecomposition&) = delete;
+    DomainDecomposition(DomainDecomposition&& other) noexcept;
+    DomainDecomposition& operator=(DomainDecomposition&& other) noexcept;
 
     void init(MPI_Comm comm,
               const ModuleBase::Matrix3& latvec,

source/source_cell/module_neighlist/test/distributed_mdcell_reader_test.cpp

@@ -9,6 +9,10 @@
 #include <mpi.h>
 #include <set>
 #include <string>
+#include <type_traits>
+
+static_assert(!std::is_copy_constructible<MDCell>::value,
+              "MDCell must not copy MPI communicator ownership.");
 
 namespace
 {