Merge pull request #1 from kirk0830/lmax9-safe

Enhance: throw with information when there are unexpected spetrum symbol

Author: QuantumMisaka

source/module_cell/read_atoms.cpp

@@ -1134,7 +1134,7 @@ void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_r
     {
         std::cout << " Element index " << it+1 << std::endl;
         std::cout << " orbital file: " << orb_file << std::endl;
-        ModuleBase::WARNING_QUIT("read_orb_file","ABACUS Cannot find the ORBITAL file (basis sets)");
+        ModuleBase::WARNING_QUIT("UnitCell::read_orb_file", "ABACUS Cannot find the ORBITAL file (basis sets)");
     }
     std::string word;
     atom->nw = 0;
@@ -1156,21 +1156,33 @@ void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_r
         {
             ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->Rcut);
         }
-        for (int i = 0; i < spectrum.size(); i++)
+        if (FmtCore::endswith(word, "orbital-->"))
         {
-            if (word == spectrum.substr(i, 1) + "orbital-->")
+            bool valid = false;
+            for (int i = 0; i < spectrum.size(); i++)
             {
-                ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[i]);
-                atom->nw += (2*i + 1) * atom->l_nchi[i];
-                std::stringstream ss;
-                ss << "L=" << i << ", number of zeta";
-                ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[i]);
+                if (word == spectrum.substr(i, 1) + "orbital-->")
+                {
+                    ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[i]);
+                    atom->nw += (2*i + 1) * atom->l_nchi[i];
+                    std::stringstream ss;
+                    ss << "L=" << i << ", number of zeta";
+                    ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[i]);
+                    valid = true;
+                    break;
+                }
+            }
+            if (!valid)
+            {
+                ModuleBase::WARNING_QUIT("UnitCell::read_orb_file", 
+                                         "ABACUS does not support numerical atomic orbital with L > 9, "
+                                         "or an invalid orbital label is found in the ORBITAL file.");
             }
         }
     }
     ifs.close();
     if(!atom->nw)
     {
-        ModuleBase::WARNING_QUIT("read_orb_file","get nw = 0");
+        ModuleBase::WARNING_QUIT("UnitCell::read_orb_file","get nw = 0");
     }
 }