change ucell in module_ri/matirx_orb22,matirx_orb11.cpp

Author: A-006

source/module_ri/Matrix_Orbs21.hpp

@@ -182,16 +182,16 @@ std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::vector<
 	for( const auto &co1 : center2_orb21_s )
 	{
 		const size_t TA = co1.first;
-		for( size_t IA=0; IA!=GlobalC::ucell.atoms[TA].na; ++IA )
+		for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA )
 		{
-			const ModuleBase::Vector3<double> &tauA( GlobalC::ucell.atoms[TA].tau[IA] );
+			const ModuleBase::Vector3<double> &tauA( ucell.atoms[TA].tau[IA] );
 
 			for( const auto &co2 : co1.second )
 			{
 				const size_t TB = co2.first;
-				for( size_t IB=0; IB!=GlobalC::ucell.atoms[TB].na; ++IB )
+				for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
 				{
-					const ModuleBase::Vector3<double> &tauB( GlobalC::ucell.atoms[TB].tau[IB] );
+					const ModuleBase::Vector3<double> &tauB( ucell.atoms[TB].tau[IB] );
 
 					const RI::Tensor<Tdata> &&m = cal_overlap_matrix<Tdata>( TA, TB, tauA, tauB, index_A1, index_A2, index_B, Matrix_Order::A2BA1 );
 					matrixes[TA][IA][TB][IB].resize(2);

source/module_ri/Matrix_Orbs22.hpp

@@ -286,22 +286,22 @@ std::map < size_t, std::map<size_t, std::map<size_t, std::map<size_t, RI::Tensor
 	for( const auto &co1 : center2_orb22_s )
 	{
 		const size_t TA = co1.first;
-		for( size_t IA=0; IA!=GlobalC::ucell.atoms[TA].na; ++IA )
+		for( size_t IA=0; IA!=ucell.atoms[TA].na; ++IA )
 		{
-			const ModuleBase::Vector3<double> &tauA( GlobalC::ucell.atoms[TA].tau[IA] );
+			const ModuleBase::Vector3<double> &tauA( ucell.atoms[TA].tau[IA] );
 
 			for( const auto &co2 : co1.second )
 			{
 				const size_t TB = co2.first;
-				for( size_t IB=0; IB!=GlobalC::ucell.atoms[TB].na; ++IB )
+				for( size_t IB=0; IB!=ucell.atoms[TB].na; ++IB )
 				{
-					const ModuleBase::Vector3<double> &tauB( GlobalC::ucell.atoms[TB].tau[IB] );
+					const ModuleBase::Vector3<double> &tauB( ucell.atoms[TB].tau[IB] );
 
 					matrixes[TA][IA][TB][IB] = cal_overlap_matrix<Tdata>(
 						TA,
 						TB,
-						GlobalC::ucell.atoms[TA].tau[IA],
-						GlobalC::ucell.atoms[TB].tau[IB],
+						ucell.atoms[TA].tau[IA],
+						ucell.atoms[TB].tau[IB],
 						index_A1,
 						index_A2,
 						index_B1,

source/module_ri/module_exx_symmetry/symmetry_rotation.cpp

@@ -321,13 +321,13 @@ namespace ModuleSymmetry
                             ofs << gmatc[isym].e21 << " " << gmatc[isym].e22 << " " << gmatc[isym].e23 << std::endl;
                             ofs << gmatc[isym].e31 << " " << gmatc[isym].e32 << " " << gmatc[isym].e33 << std::endl;
                             ofs << "gmatrix_direct=" << std::endl;
-                            ofs << GlobalC::ucell.symm.gmatrix[isym].e11 << " " << GlobalC::ucell.symm.gmatrix[isym].e12 << " " << GlobalC::ucell.symm.gmatrix[isym].e13 << std::endl;
-                            ofs << GlobalC::ucell.symm.gmatrix[isym].e21 << " " << GlobalC::ucell.symm.gmatrix[isym].e22 << " " << GlobalC::ucell.symm.gmatrix[isym].e23 << std::endl;
-                            ofs << GlobalC::ucell.symm.gmatrix[isym].e31 << " " << GlobalC::ucell.symm.gmatrix[isym].e32 << " " << GlobalC::ucell.symm.gmatrix[isym].e33 << std::endl;
+                            ofs << ucell.symm.gmatrix[isym].e11 << " " << ucell.symm.gmatrix[isym].e12 << " " << ucell.symm.gmatrix[isym].e13 << std::endl;
+                            ofs << ucell.symm.gmatrix[isym].e21 << " " << ucell.symm.gmatrix[isym].e22 << " " << ucell.symm.gmatrix[isym].e23 << std::endl;
+                            ofs << ucell.symm.gmatrix[isym].e31 << " " << ucell.symm.gmatrix[isym].e32 << " " << ucell.symm.gmatrix[isym].e33 << std::endl;
                             ofs << "kgmatrix_direct=" << std::endl;
-                            ofs << GlobalC::ucell.symm.kgmatrix[isym].e11 << " " << GlobalC::ucell.symm.kgmatrix[isym].e12 << " " << GlobalC::ucell.symm.kgmatrix[isym].e13 << std::endl;
-                            ofs << GlobalC::ucell.symm.kgmatrix[isym].e21 << " " << GlobalC::ucell.symm.kgmatrix[isym].e22 << " " << GlobalC::ucell.symm.kgmatrix[isym].e23 << std::endl;
-                            ofs << GlobalC::ucell.symm.kgmatrix[isym].e31 << " " << GlobalC::ucell.symm.kgmatrix[isym].e32 << " " << GlobalC::ucell.symm.kgmatrix[isym].e33 << std::endl;
+                            ofs << ucell.symm.kgmatrix[isym].e11 << " " << ucell.symm.kgmatrix[isym].e12 << " " << ucell.symm.kgmatrix[isym].e13 << std::endl;
+                            ofs << ucell.symm.kgmatrix[isym].e21 << " " << ucell.symm.kgmatrix[isym].e22 << " " << ucell.symm.kgmatrix[isym].e23 << std::endl;
+                            ofs << ucell.symm.kgmatrix[isym].e31 << " " << ucell.symm.kgmatrix[isym].e32 << " " << ucell.symm.kgmatrix[isym].e33 << std::endl;
                             ofs << "euler_angle/pi: " << euler_angles_test[isym].x / ModuleBase::PI << " "
                                 << euler_angles_test[isym].y / ModuleBase::PI << " " << euler_angles_test[isym].z / ModuleBase::PI << std::endl;
                             for (int l = 0;l <= lmax;++l)