Fix: fix bug in EXX nscf calculation (#1832)

* Fix: fix bug in EXX nscf calculation

* Fix: fix bug in EXX nscf calculation

Author: 1041176461

source/module_io/input_conv.cpp

@@ -463,7 +463,8 @@ void Input_Conv::Convert(void)
         Exx_Abfs::Jle::tolerence = INPUT.exx_opt_orb_tolerence;
 
         //EXX does not support any symmetry analyse, force symmetry setting to -1
-        ModuleSymmetry::Symmetry::symm_flag = -1;
+        if (INPUT.calculation != "nscf")
+            ModuleSymmetry::Symmetry::symm_flag = -1;
     }
 #endif // __LCAO
 #endif // __EXX

source/src_pw/klist.cpp

@@ -303,9 +303,9 @@ bool K_Vectors::read_kpoints(const std::string &fn)
 		else if (kword == "Line_Cartesian" )
 		{
 			//std::cout << " kword = " << kword << std::endl;
-			if(ModuleSymmetry::Symmetry::symm_flag)
+			if(ModuleSymmetry::Symmetry::symm_flag == 1)
 			{
-				ModuleBase::WARNING("K_Vectors::read_kpoints","Line mode of k-points is open, please set symmetry to 0.");
+				ModuleBase::WARNING("K_Vectors::read_kpoints","Line mode of k-points is open, please set symmetry to 0 or -1.");
 				return 0;
 			}
 
@@ -380,9 +380,9 @@ bool K_Vectors::read_kpoints(const std::string &fn)
 		else if (kword == "Line_Direct" || kword == "L" || kword == "Line" )
 		{
 			//std::cout << " kword = " << kword << std::endl;
-			if(ModuleSymmetry::Symmetry::symm_flag)
+			if(ModuleSymmetry::Symmetry::symm_flag == 1)
 			{
-				ModuleBase::WARNING("K_Vectors::read_kpoints","Line mode of k-points is open, please set symmetry to 0.");
+				ModuleBase::WARNING("K_Vectors::read_kpoints","Line mode of k-points is open, please set symmetry to 0 or -1.");
 				return 0;
 			}