Fix: serach_radius is fixed to 0.01 Bohr in test_neighbor

docs/advanced/input_files/input-main.md

@@ -394,7 +394,7 @@ These variables are used to control general system parameters.
   - get_wf: Envelope function for LCAO basis. Please see the explanation for variable `nbands_istate`
   - md: molecular dynamics
   - test_memory : checks memory required for the calculation. The number is not quite reliable, please use it with care
-  - test_neighbour : only performs neighbouring atom search
+  - test_neighbour : only performs neighbouring atom search, please specify a positive [search_radius](#search_radius) manually.
   - gen_bessel : generates projectors (a series of Bessel functions) for DeePKS; see also keywords bessel_descriptor_lmax, bessel_descriptor_rcut and bessel_descriptor_tolerence. A file named `jle.orb` will be generated which contains the projectors. An example is provided in examples/H2O-deepks-pw
   - get_S : only works for multi-k calculation with LCAO basis. Generates and writes the overlap matrix to a file named `SR.csr` in the working directory. The format of the file will be the same as that generated by [out_mat_hs2](#out_mat_hs2)
 - **Default**: scf
@@ -825,6 +825,7 @@ These variables are used to control the numerical atomic orbitals related parame
 - **Type**: Real
 - **Description**: Searching radius in finding the neighbouring atoms. By default the radius will be automatically determined by the cutoffs of orbitals and nonlocal beta projectors.
 - **Default**: -1
+- **Unit**: Bohr
 
 ### search_pbc
 

source/module_cell/module_neighbor/sltk_atom_arrange.cpp

@@ -116,28 +116,33 @@ void atom_arrange::search(
 	if(test_only)
 	{
 		ofs_in << " " << std::setw(5) << "Type" << std::setw(5) << "Atom" << std::setw(8) << "AdjNum" << std::endl;
-		for (int it = 0;it < ucell.ntype;it++)
-		{
-			for (int ia = 0;ia < ucell.atoms[it].na;ia++)
-			{
-				grid_d.Find_atom(ucell, ucell.atoms[it].tau[ia], it, ia);
-
-				ofs_in << " " << std::setw(5) << it << std::setw(5) << ia << std::setw(8) << grid_d.getAdjacentNum()+1 << std::endl;
-
-				for(int ad=0; ad < grid_d.getAdjacentNum()+1; ad++)
-				{
-					ModuleBase::Vector3<double> tau = grid_d.getAdjacentTau(ad);
-					ModuleBase::Vector3<int> box = grid_d.getBox(ad);
-					std::cout << std::setw(15) << tau.x << " " << std::setw(15) << tau.y << " " << std::setw(15) << tau.z << " " 
-					<< std::setw(8) << box.x << std::setw(8) << box.y << std::setw(8) << box.z << std::endl;
-				}
-			}
-		}
-		ofs_in << "search neighboring atoms done." << std::endl;
-	}
-
-	ModuleBase::timer::tick("atom_arrange","search");
-	return;
+        std::cout << std::setw(8) << "Labels" << std::setw(15) << "tau.x" << std::setw(15) << "tau.y" << std::setw(15)
+                  << "tau.z" << std::setw(8) << "box.x" << std::setw(8) << "box.y" << std::setw(8) << "box.z"
+                  << std::endl;
+        for (int it = 0; it < ucell.ntype; it++)
+        {
+            for (int ia = 0; ia < ucell.atoms[it].na; ia++)
+            {
+                grid_d.Find_atom(ucell, ucell.atoms[it].tau[ia], it, ia);
+
+                ofs_in << " " << std::setw(5) << it << std::setw(5) << ia << std::setw(8) << grid_d.getAdjacentNum() + 1
+                       << std::endl;
+
+                for (int ad = 0; ad < grid_d.getAdjacentNum() + 1; ad++)
+                {
+                    ModuleBase::Vector3<double> tau = grid_d.getAdjacentTau(ad);
+                    ModuleBase::Vector3<int> box = grid_d.getBox(ad);
+                    std::cout << std::setw(8) << ucell.atoms[it].label + std::to_string(ia + 1) << std::setw(15)
+                              << tau.x << " " << std::setw(15) << tau.y << " " << std::setw(15) << tau.z << " "
+                              << std::setw(8) << box.x << std::setw(8) << box.y << std::setw(8) << box.z << std::endl;
+                }
+            }
+        }
+        ofs_in << "search neighboring atoms done." << std::endl;
+    }
+
+    ModuleBase::timer::tick("atom_arrange", "search");
+    return;
 }
 
 

source/module_esolver/esolver_ks_lcao_elec.cpp

@@ -353,11 +353,11 @@ void ESolver_KS_LCAO<TK, TR>::othercalculation(const int istep)
     if (GlobalV::CALCULATION == "test_neighbour")
     {
         // test_search_neighbor();
-        GlobalV::SEARCH_RADIUS = atom_arrange::set_sr_NL(GlobalV::ofs_running,
-                                                         GlobalV::OUT_LEVEL,
-                                                         GlobalC::ORB.get_rcutmax_Phi(),
-                                                         GlobalC::ucell.infoNL.get_rcutmax_Beta(),
-                                                         GlobalV::GAMMA_ONLY_LOCAL);
+        if (GlobalV::SEARCH_RADIUS < 0)
+        {
+            std::cout << " SEARCH_RADIUS : " << GlobalV::SEARCH_RADIUS << std::endl;
+            std::cout << " please make sure search_radius > 0" << std::endl;
+        }
 
         atom_arrange::search(GlobalV::SEARCH_PBC,
                              GlobalV::ofs_running,