Merge pull request #868 from dyzheng/develop

Fix: 1, 2D-block allocation error. 2, not print charge density cube file if out_chg is 0

Author: dyzheng

source/module_orbital/ORB_control.cpp

@@ -325,7 +325,7 @@ void ORB_control::mpi_creat_cart(MPI_Comm* comm_2D,
 #endif
 
 #ifdef __MPI
-void ORB_control::mat_2d(MPI_Comm vu,
+int ORB_control::mat_2d(MPI_Comm vu,
     const int &M_A,
     const int &N_A,
     const int &nb,
@@ -365,7 +365,14 @@ void ORB_control::mat_2d(MPI_Comm vu,
 	{
 		ofs_warning << " cpu 2D distribution : " << dim[0] << "*" << dim[1] << std::endl;
 		ofs_warning << " but, the number of row blocks is " << block << std::endl;
-		ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no row blocks, try a smaller 'nb2d' parameter.");
+        if(nb>1) 
+        {
+            return 1;
+        }
+        else
+        {
+		    ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no row blocks, try a smaller 'nb2d' parameter.");
+        }
 	}
 
     // (2.1) row_b : how many blocks for this processor. (at least)
@@ -428,7 +435,14 @@ void ORB_control::mat_2d(MPI_Comm vu,
 	{
 		ofs_warning << " cpu 2D distribution : " << dim[0] << "*" << dim[1] << std::endl;
 		ofs_warning << " but, the number of column blocks is " << block << std::endl;
-		ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no column blocks.");
+        if(nb>1) 
+        {
+            return 1;
+        }
+        else
+        {
+		    ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no column blocks.");
+        }
 	}
 
     LM.col_b=block/dim[1];
@@ -485,7 +499,14 @@ void ORB_control::mat_2d(MPI_Comm vu,
 	{
 		ofs_warning << " cpu 2D distribution : " << dim[0] << "*" << dim[1] << std::endl;
 		ofs_warning << " but, the number of bands-row-block is " << block << std::endl;
-		ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no bands-row-blocks.");
+        if(nb>1) 
+        {
+            return 1;
+        }
+        else
+        {
+		    ModuleBase::WARNING_QUIT("ORB_control::mat_2d","some processor has no bands-row-blocks.");
+        }
     }
     int col_b_bands = block / dim[1];
     if (coord[1] < block % dim[1])
@@ -510,7 +531,7 @@ void ORB_control::mat_2d(MPI_Comm vu,
     }
     pv->nloc_wfc = pv->ncol_bands * LM.row_num;
 
-    return;
+    return 0;
 }
 #endif
 

source/module_orbital/ORB_control.h

@@ -115,7 +115,7 @@ class ORB_control
     void mpi_creat_cart(MPI_Comm* comm_2D,
         int prow, int pcol, std::ofstream& ofs_running);
 
-    void mat_2d(MPI_Comm vu,
+    int mat_2d(MPI_Comm vu,
         const int& M_A, const int& N_A,
         const int& NB, LocalMatrix& loc_A,
         std::ofstream& ofs_running,

source/module_orbital/parallel_orbitals.cpp

@@ -235,8 +235,16 @@ void ORB_control::divide_HS_2d
 	this->mpi_creat_cart(&pv->comm_2D,pv->dim0,pv->dim1, ofs_running);
 
 	// call mat_2d
-    this->mat_2d(pv->comm_2D, nlocal, nbands, pv->nb,
+    int try_nb = this->mat_2d(pv->comm_2D, nlocal, nbands, pv->nb,
         pv->MatrixInfo, ofs_running, ofs_warning);
+    if(try_nb==1)
+    {
+        ofs_running<<" parameter nb2d is too large: nb2d = "<<pv->nb<<std::endl;
+        ofs_running<<" reset nb2d to value 1, this set would make the program keep working but maybe get slower during diagonalization."<<std::endl;
+        pv->nb = 1;
+        try_nb = this->mat_2d(pv->comm_2D, nlocal, nbands, pv->nb,
+        pv->MatrixInfo, ofs_running, ofs_warning);
+    }
 
 	// mohan add 2010-06-29
 	pv->nrow = pv->MatrixInfo.row_num;

source/src_io/write_rho_cube.cpp

@@ -9,7 +9,10 @@ void Charge::write_rho_cube(
 	const int &precision) 
 {
     ModuleBase::TITLE("Charge","write_rho_cube");
-
+	if (out_chg==0) 
+	{
+		return;
+	}
 	time_t start, end;
 	std::ofstream ofs;