Modify the output of the rR file to a sparse matrix form. (#209)

Author: jingan-181

source/module_esolver/esolver_ks_lcao.cpp

@@ -957,16 +957,25 @@ void ESolver_KS_LCAO::afterscf(const int istep)
         GlobalC::dmft.out_to_dmft(this->LOWF, *this->UHM.LM);
     }
 
+    if (hsolver::HSolverLCAO::out_mat_hsR)
+    {
+        this->output_HS_R(istep); // LiuXh add 2019-07-15
+    }
+
     // add by jingan for out r_R matrix 2019.8.14
     if(INPUT.out_mat_r)
     {
         cal_r_overlap_R r_matrix;
         r_matrix.init(*this->LOWF.ParaV);
-        r_matrix.out_r_overlap_R();
-    }
-    if (hsolver::HSolverLCAO::out_mat_hsR)
-    {
-        this->output_HS_R(istep); // LiuXh add 2019-07-15
+
+        if (hsolver::HSolverLCAO::out_mat_hsR)
+        {
+            r_matrix.out_rR_other(this->LM.output_R_coor);
+        }
+        else
+        {
+            r_matrix.out_rR();
+        }
     }
 
     if(!GlobalV::CAL_FORCE && !GlobalV::CAL_STRESS)

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -529,17 +529,25 @@ void ESolver_KS_LCAO_TDDFT::afterscf(const int istep)
             std::cout << " !! CONVERGENCE HAS NOT BEEN ACHIEVED !!" << std::endl;
     }
 
+    if (hsolver::HSolverLCAO::out_mat_hsR)
+    {
+        this->output_HS_R(istep); // LiuXh add 2019-07-15
+    }
+
     // add by jingan for out r_R matrix 2019.8.14
     if(INPUT.out_mat_r)
     {
         cal_r_overlap_R r_matrix;
         r_matrix.init(*this->LOWF.ParaV);
-        r_matrix.out_r_overlap_R();
-    }
 
-    if (Pdiag_Double::out_mat_hsR)
-    {
-        this->output_HS_R(istep); // LiuXh add 2019-07-15
+        if (hsolver::HSolverLCAO::out_mat_hsR)
+        {
+            r_matrix.out_rR_other(this->LM.output_R_coor);
+        }
+        else
+        {
+            r_matrix.out_rR();
+        }
     }
 }
 

source/module_orbital/ORB_read.cpp

@@ -179,10 +179,10 @@ void LCAO_Orbitals::Read_Orbitals(
 	}
 
 	// jingan add for calculate r(R) matrix
-	if(out_mat_r) 
-	{
-		kmesh = kmesh * 4;
-	}
+	// if(out_mat_r) 
+	// {
+	// 	kmesh = kmesh * 4;
+	// }
 
 	//	this->kmesh = static_cast<int> (PI / 0.01 / 4 / this->dk);
 	if(kmesh%2==0) kmesh++;