Fix: support lmax of orbital 8,9 (#5528)

* Fix: support lmax of orbital 8,9

* Enhance: throw with information when there are unexpected spetrum symbol

---------

Co-authored-by: kirk0830 <[email protected]>

Author: QuantumMisaka

source/module_cell/read_atoms.cpp

@@ -1125,16 +1125,16 @@ void UnitCell::check_dtau() {
 
 void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_running, Atom* atom)
 {
-    // the maximum L is 7, according to the basissetexchange https://www.basissetexchange.org/
-    // there is no orbitals with L>7 presently
-    const std::string spectrum = "SPDFGHIK";
+    // the maximum L is 9 like cc-pV9Z, according to the basissetexchange https://www.basissetexchange.org/
+    // there is no orbitals with L>9 presently
+    const std::string spectrum = "SPDFGHIKLM";
     std::ifstream ifs(orb_file.c_str(), std::ios::in);  // pengfei 2014-10-13
     // mohan add return 2021-04-26
     if (!ifs)
     {
         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");
     }
 }