Fix and reopen UT in HContainer output. (#5781)

Author: ErjieWu

source/module_base/parallel_2d.cpp

@@ -12,20 +12,24 @@ bool Parallel_2D::in_this_processor(const int iw1_all, const int iw2_all) const
 
 int Parallel_2D::get_global_row_size() const
 {
+    if (!is_serial)
+    {
 #ifdef __MPI
-    return desc[2];
-#else
-    return nrow;
+        return desc[2];
 #endif
+    }
+    return nrow;
 }
 
 int Parallel_2D::get_global_col_size() const
 {
+    if (!is_serial)
+    {
 #ifdef __MPI
-    return desc[3];
-#else
-    return ncol;
+        return desc[3];
 #endif
+    }
+    return ncol;
 }
 
 #ifdef __MPI
@@ -133,6 +137,7 @@ void Parallel_2D::set_serial(const int mg, const int ng)
     std::iota(local2global_col_.begin(), local2global_col_.end(), 0);
     global2local_row_ = local2global_row_;
     global2local_col_ = local2global_col_;
+    is_serial = true;
 #ifdef __MPI
     blacs_ctxt = -1;
 #endif

source/module_base/parallel_2d.h

@@ -129,6 +129,9 @@ class Parallel_2D
     /// process coordinate in the BLACS grid
     int coord[2] = {-1, -1};
 
+    /// whether to use the serial mode
+    bool is_serial = false;
+
   protected:
     /// map from global index to local index
     std::vector<int> global2local_row_;

source/module_hamilt_lcao/module_hcontainer/output_hcontainer.cpp

@@ -40,42 +40,34 @@ void Output_HContainer<T>::write(int rx_in, int ry_in, int rz_in)
     int find_R = 0;
     for (int iR = 0; iR < size_for_loop_R; iR++)
     {
-    std::cout << __FILE__ << " " << __LINE__ << std::endl;
-
         this->_hcontainer->loop_R(iR, rx, ry, rz);
         if (rx == rx_in && ry == ry_in && rz == rz_in)
         {
-    std::cout << __FILE__ << " " << __LINE__ << std::endl;
-
             find_R += 1;
             this->write_single_R(rx, ry, rz);
-    std::cout << __FILE__ << " " << __LINE__ << std::endl;
-
             break;
         }
-    std::cout << __FILE__ << " " << __LINE__ << std::endl;
-
     }
     if (find_R == 0)
     {
-        ModuleBase::WARNING_QUIT("Output_HContainer::write", "Cannot find the R vector from the HContaine");
+        ModuleBase::WARNING_QUIT("Output_HContainer::write", "Cannot find the R vector from the HContainer.");
     }
 }
 
 template <typename T>
 void Output_HContainer<T>::write_single_R(int rx, int ry, int rz)
 {
-    std::cout << __FILE__ << " " << __LINE__ << std::endl;
-
+    if (this->_hcontainer->get_paraV() == nullptr)
+    {
+        ModuleBase::WARNING_QUIT("Output_HContainer::write_single_R", "paraV is nullptr! Unable to write the matrix.");
+    }
     this->_hcontainer->fix_R(rx, ry, rz);
-    std::cout << __FILE__ << " " << __LINE__ << std::endl;
 
     ModuleIO::SparseMatrix<T> sparse_matrix
         = ModuleIO::SparseMatrix<T>(_hcontainer->get_nbasis(), _hcontainer->get_nbasis());
-    std::cout << __FILE__ << " " << __LINE__ << std::endl;
+    assert(_hcontainer->get_nbasis()>0);
 
     sparse_matrix.setSparseThreshold(this->_sparse_threshold);
-    std::cout << __FILE__ << " " << __LINE__ << std::endl;
 
     for (int iap = 0; iap < this->_hcontainer->size_atom_pairs(); ++iap)
     {
@@ -93,7 +85,6 @@ void Output_HContainer<T>::write_single_R(int rx, int ry, int rz)
             }
         }
     }
-    std::cout << __FILE__ << " " << __LINE__ << std::endl;
 
     if (sparse_matrix.getNNZ() != 0)
     {

source/module_hamilt_lcao/module_hcontainer/test/CMakeLists.txt

@@ -42,35 +42,33 @@ add_test(NAME hontainer_para_test
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
 )
 
-#AddTest(
-#  TARGET hcontainer_output_test
-#  LIBS parameter base ${math_libs} device
-#  SOURCES test_hcontainer_output.cpp
-#    tmp_mocks.cpp
-#    ../output_hcontainer.cpp
-#    ../base_matrix.cpp
-#    ../hcontainer.cpp
-#    ../atom_pair.cpp
-#    ../../../module_basis/module_ao/parallel_2d.cpp
-#    ../../../module_basis/module_ao/parallel_orbitals.cpp
-#    ../../../module_io/sparse_matrix.cpp
-#)
+AddTest(
+  TARGET hcontainer_output_test
+  LIBS parameter base ${math_libs} device
+  SOURCES test_hcontainer_output.cpp
+    tmp_mocks.cpp
+    ../output_hcontainer.cpp
+    ../base_matrix.cpp
+    ../hcontainer.cpp
+    ../atom_pair.cpp
+    ../../../module_basis/module_ao/parallel_orbitals.cpp
+    ../../../module_io/sparse_matrix.cpp
+)
 
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
-#AddTest(
-#  TARGET hcontainer_readCSR_test
-#  LIBS parameter base ${math_libs} device cell_info 
-#  SOURCES test_hcontainer_readCSR.cpp
-#    ../base_matrix.cpp
-#    ../hcontainer.cpp
-#    ../atom_pair.cpp
-#    ../output_hcontainer.cpp
-#    ../../../module_basis/module_ao/parallel_2d.cpp
-#    ../../../module_basis/module_ao/parallel_orbitals.cpp
-#    ../../../module_io/sparse_matrix.cpp
-#    ../../../module_io/csr_reader.cpp
-#    ../../../module_io/file_reader.cpp
-#    ../../../module_io/output.cpp
-#)
+AddTest(
+  TARGET hcontainer_readCSR_test
+  LIBS parameter base ${math_libs} device cell_info 
+  SOURCES test_hcontainer_readCSR.cpp
+    ../base_matrix.cpp
+    ../hcontainer.cpp
+    ../atom_pair.cpp
+    ../output_hcontainer.cpp
+    ../../../module_basis/module_ao/parallel_orbitals.cpp
+    ../../../module_io/sparse_matrix.cpp
+    ../../../module_io/csr_reader.cpp
+    ../../../module_io/file_reader.cpp
+    ../../../module_io/output.cpp
+)
 endif()