Fix issue #2721 (#2739)

* Fix issue #2721: a correction on atom sequence check

Fix issue #2721

* Update read_atoms.cpp

* Update klist.cpp

* Revert "Update klist.cpp"

This reverts commit 0699982.

---------

Co-authored-by: Qianrui <[email protected]>
Co-authored-by: Zhao Tianqi <[email protected]>

Author: 3 people

source/module_cell/read_atoms.cpp

@@ -415,16 +415,9 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
 			// start magnetization
 			//=======================================
 			ModuleBase::GlobalFunc::READ_VALUE(ifpos, atoms[it].label);
-			bool found = false;
-			for(int it2=0; it2<ntype; it2++)
-			{
-				if( this->atoms[it].label == this->atom_label[it] )
-				{
-					found = true;
-				}
-			}
-			if(!found)
+			if(this->atoms[it].label != this->atom_label[it])
 			{
+				ofs_warning << " Label orders in ATOMIC_POSITIONS and ATOMIC_SPECIES sections do not match!" << std::endl;
 				ofs_warning << " Label read from ATOMIC_POSITIONS is " << this->atoms[it].label << std::endl; 
 				ofs_warning << " Label from ATOMIC_SPECIES is " << this->atom_label[it] << std::endl;
 				return 0;