add unittest on to_qo_mpi

Author: kirk0830

source/module_io/test/to_qo_test.cpp

@@ -110,12 +110,16 @@ class toQOTest : public testing::Test
   protected:
     void SetUp() override
     {
+        #ifdef __MPI
+            MPI_Comm_rank(MPI_COMM_WORLD, &myrank);
+        #endif
     }
 
     void TearDown() override
     {
     }
     UnitCell ucell;
+    int myrank = 0;
 };
 
 TEST_F(toQOTest, Constructor)
@@ -1500,6 +1504,50 @@ TEST_F(toQOTest, CalculateHydrogenlike)
     }
 }
 
+TEST_F(toQOTest, BcastStdvectorOfVector3Int)
+{
+    #ifdef __MPI
+    std::vector<ModuleBase::Vector3<int>> vec;
+    if (this->myrank == 0)
+    {
+        vec.push_back(ModuleBase::Vector3<int>(1, 2, 3));
+        vec.push_back(ModuleBase::Vector3<int>(4, 5, 6));
+        vec.push_back(ModuleBase::Vector3<int>(7, 8, 9));
+    }
+    toQO::bcast_stdvector_ofvector3int(vec, myrank);
+    if (this->myrank != 0)
+    {
+        EXPECT_EQ(vec[0], ModuleBase::Vector3<int>(1, 2, 3));
+        EXPECT_EQ(vec[1], ModuleBase::Vector3<int>(4, 5, 6));
+        EXPECT_EQ(vec[2], ModuleBase::Vector3<int>(7, 8, 9));
+    }
+    #else
+    GTEST_SKIP();
+    #endif
+}
+
+TEST_F(toQOTest, BcastStdvectorOfVector3Double)
+{
+    #ifdef __MPI
+    std::vector<ModuleBase::Vector3<double>> vec;
+    if (this->myrank == 0)
+    {
+        vec.push_back(ModuleBase::Vector3<double>(1.0, 2.0, 3.0));
+        vec.push_back(ModuleBase::Vector3<double>(4.0, 5.0, 6.0));
+        vec.push_back(ModuleBase::Vector3<double>(7.0, 8.0, 9.0));
+    }
+    toQO::bcast_stdvector_ofvector3double(vec, myrank);
+    if (this->myrank != 0)
+    {
+        EXPECT_EQ(vec[0], ModuleBase::Vector3<double>(1.0, 2.0, 3.0));
+        EXPECT_EQ(vec[1], ModuleBase::Vector3<double>(4.0, 5.0, 6.0));
+        EXPECT_EQ(vec[2], ModuleBase::Vector3<double>(7.0, 8.0, 9.0));
+    }
+    #else
+    GTEST_SKIP();
+    #endif
+}
+
 /**/
 int main(int argc, char** argv)
 {

source/module_io/to_qo.h

@@ -145,8 +145,10 @@ class toQO
         void append_ovlpR_eiRk(int ik, int iR);             //< append S(R) to S(k), memory saving
 
         // MPI related
-        void bcast_stdvector_ofvector3int(std::vector<ModuleBase::Vector3<int>>& vec);
-        void bcast_stdvector_ofvector3double(std::vector<ModuleBase::Vector3<double>>& vec);
+        static void bcast_stdvector_ofvector3int(std::vector<ModuleBase::Vector3<int>>& vec,
+                                                 const int rank);
+        static void bcast_stdvector_ofvector3double(std::vector<ModuleBase::Vector3<double>>& vec,
+                                                    const int rank);
 
         // Neighboring list
         /// @brief get all possible (n1n2n3) defining supercell and scatter if MPI enabled

source/module_io/to_qo_mpi.cpp

@@ -3,12 +3,13 @@
 #include "../module_base/parallel_common.h"
 #endif
 
-void toQO::bcast_stdvector_ofvector3int(std::vector<ModuleBase::Vector3<int>>& vec)
+void toQO::bcast_stdvector_ofvector3int(std::vector<ModuleBase::Vector3<int>>& vec,
+                                        const int rank)
 {
     #ifdef __MPI
     int dim;
     std::vector<int> vec_1d;
-    if(iproc_ == 0)
+    if(rank == 0)
     {
         dim = vec.size();
         for(int i = 0; i < dim; i++)
@@ -19,9 +20,9 @@ void toQO::bcast_stdvector_ofvector3int(std::vector<ModuleBase::Vector3<int>>& v
         }
     }
     Parallel_Common::bcast_int(dim);
-    if(iproc_ != 0) vec_1d.resize(dim * 3);
+    if(rank != 0) { vec_1d.resize(dim * 3); }
     Parallel_Common::bcast_int(vec_1d.data(), dim * 3);
-    if(iproc_ != 0)
+    if(rank != 0)
     {
         vec.clear(); vec.resize(dim);
         for(int i = 0; i < dim; i++)
@@ -32,12 +33,13 @@ void toQO::bcast_stdvector_ofvector3int(std::vector<ModuleBase::Vector3<int>>& v
     #endif
 }
 
-void toQO::bcast_stdvector_ofvector3double(std::vector<ModuleBase::Vector3<double>>& vec)
+void toQO::bcast_stdvector_ofvector3double(std::vector<ModuleBase::Vector3<double>>& vec,
+                                           const int rank)
 {
     #ifdef __MPI
     int dim;
     std::vector<double> vec_1d;
-    if(iproc_ == 0)
+    if(rank == 0)
     {
         dim = vec.size();
         for(int i = 0; i < dim; i++)
@@ -48,9 +50,9 @@ void toQO::bcast_stdvector_ofvector3double(std::vector<ModuleBase::Vector3<doubl
         }
     }
     Parallel_Common::bcast_int(dim);
-    if(iproc_ != 0) vec_1d.resize(dim * 3);
+    if(rank != 0) { vec_1d.resize(dim * 3); }
     Parallel_Common::bcast_double(vec_1d.data(), dim * 3);
-    if(iproc_ != 0)
+    if(rank != 0)
     {
         vec.clear(); vec.resize(dim);
         for(int i = 0; i < dim; i++)

source/module_io/to_qo_structures.cpp

@@ -219,7 +219,7 @@ void toQO::scan_supercell(const int& rank, const int& nranks)
 #ifdef __MPI // scatter supercells_ to all ranks
     Parallel_Common::bcast_int(nR_);
     Parallel_Common::bcast_int(nR_tot_);
-    bcast_stdvector_ofvector3int(supercells_);
+    bcast_stdvector_ofvector3int(supercells_, iproc_);
     // scatter
     std::vector<std::vector<int>> nR_divided(nranks);  // indiced by iproc, then list of indices of supercells_
     if(rank == 0)