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deepmodeling · Jun 5, 2024 · 1c5da6f · 1c5da6f
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Showing 18 changed files with 29 additions and 29 deletions.
diff --git a/source/module_elecstate/module_dm/density_matrix.cpp b/source/module_elecstate/module_dm/density_matrix.cpp
@@ -237,7 +237,7 @@ void DensityMatrix<TK, TR>::init_DMR(const hamilt::HContainer<TRShift>& DMR_in)
             const int iat2 = DMR_in.get_atom_pair(iap).get_atom_j();
             for(int ir = 0;ir<DMR_in.get_atom_pair(iap).get_R_size();ir++)
             {
-                const ModuleBase::Vector3<int>& R_index = DMR_in.get_atom_pair(iap).get_R_index(ir);
+                const ModuleBase::Vector3<int> R_index = DMR_in.get_atom_pair(iap).get_R_index(ir);
                 hamilt::AtomPair<TR> tmp_ap(iat1, iat2, R_index, paraV_);
                 tmp_DMR->insert_pair(tmp_ap);
             }
@@ -417,7 +417,7 @@ void DensityMatrix<TK,TR>::cal_DMR_test()
             }
             for (int ir = 0; ir < tmp_ap.get_R_size(); ++ir)
             {
-                const ModuleBase::Vector3<int>& r_index = tmp_ap.get_R_index(ir);
+                const ModuleBase::Vector3<int> r_index = tmp_ap.get_R_index(ir);
                 hamilt::BaseMatrix<TR>* tmp_matrix = tmp_ap.find_matrix(r_index);
 #ifdef __DEBUG
 				if (tmp_matrix == nullptr)
@@ -484,7 +484,7 @@ void DensityMatrix<std::complex<double>, double>::cal_DMR()
             }
             for (int ir = 0; ir < tmp_ap.get_R_size(); ++ir)
             {
-                const ModuleBase::Vector3<int>& r_index = tmp_ap.get_R_index(ir);
+                const ModuleBase::Vector3<int> r_index = tmp_ap.get_R_index(ir);
                 hamilt::BaseMatrix<double>* tmp_matrix = tmp_ap.find_matrix(r_index);
 #ifdef __DEBUG
                 if (tmp_matrix == nullptr)
@@ -644,7 +644,7 @@ void DensityMatrix<double, double>::cal_DMR()
                 throw std::string("Atom-pair not belong this process");
             }
             // R index
-            const ModuleBase::Vector3<int>& r_index = tmp_ap.get_R_index(0);
+            const ModuleBase::Vector3<int> r_index = tmp_ap.get_R_index(0);
 #ifdef __DEBUG
             assert(tmp_ap.get_R_size() == 1);
             assert(r_index.x == 0 && r_index.y == 0 && r_index.z == 0);
@@ -695,7 +695,7 @@ void DensityMatrix<TK, TR>::sum_DMR_spin()
             hamilt::AtomPair<TR>& tmp_ap_down = tmp_DMR_down->get_atom_pair(i);
             for (int ir = 0; ir < tmp_ap_up.get_R_size(); ++ir)
             {
-                const ModuleBase::Vector3<int>& r_index = tmp_ap_up.get_R_index(ir);
+                const ModuleBase::Vector3<int> r_index = tmp_ap_up.get_R_index(ir);
                 hamilt::BaseMatrix<double>* tmp_matrix_up = tmp_ap_up.find_matrix(r_index);
                 hamilt::BaseMatrix<double>* tmp_matrix_down = tmp_ap_down.find_matrix(r_index);
                 TR* ptr_up = tmp_matrix_up->get_pointer();

diff --git a/source/module_esolver/io_npz.cpp b/source/module_esolver/io_npz.cpp
@@ -448,7 +448,7 @@ void ESolver_KS_LCAO<TK, TR>::output_mat_npz(std::string& zipname, const hamilt:
             for(int iR=0;iR<HR_serial[0].get_atom_pair(iap).get_R_size();++iR)
             {
                 auto& matrix = HR_serial[0].get_atom_pair(iap).get_HR_values(iR);
-                const ModuleBase::Vector3<int>& r_index = HR_serial[0].get_atom_pair(iap).get_R_index(iR);
+                const ModuleBase::Vector3<int> r_index = HR_serial[0].get_atom_pair(iap).get_R_index(iR);
                 filename = "mat_"+std::to_string(atom_i)+"_"+std::to_string(atom_j)+"_"
                     +std::to_string(r_index.x)+"_"+std::to_string(r_index.y)+"_"+std::to_string(r_index.z);
                 std::vector<size_t> shape = {(size_t)row_size,(size_t)col_size};
@@ -472,7 +472,7 @@ void ESolver_KS_LCAO<TK, TR>::output_mat_npz(std::string& zipname, const hamilt:
         for(int iR=0;iR<hR.get_atom_pair(iap).get_R_size();++iR)
         {
             auto& matrix = hR.get_atom_pair(iap).get_HR_values(iR);
-            const ModuleBase::Vector3<int>& r_index = hR.get_atom_pair(iap).get_R_index(iR);
+            const ModuleBase::Vector3<int> r_index = hR.get_atom_pair(iap).get_R_index(iR);
 
             filename = "mat_"+std::to_string(atom_i)+"_"+std::to_string(atom_j)+"_"
                 +std::to_string(r_index.x)+"_"+std::to_string(r_index.y)+"_"+std::to_string(r_index.z);

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/overlap_new.cpp
@@ -91,7 +91,7 @@ void hamilt::OverlapNew<hamilt::OperatorLCAO<TK, TR>>::calculate_SR()
 
         for (int iR = 0; iR < tmp.get_R_size(); ++iR)
         {
-            const ModuleBase::Vector3<int>& R_index = tmp.get_R_index(iR);
+            const ModuleBase::Vector3<int> R_index = tmp.get_R_index(iR);
             auto dtau = ucell->cal_dtau(iat1, iat2, R_index);
             TR* data_pointer = tmp.get_pointer(iR);
             this->cal_SR_IJR(iat1, iat2, paraV, dtau, data_pointer);

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp
@@ -310,7 +310,7 @@ void TDEkinetic<OperatorLCAO<TK, TR>>::initialize_HR_tmp(const Parallel_Orbitals
         hamilt::AtomPair<TR>& tmp = this->hR->get_atom_pair(i);
         for(int ir = 0;ir < tmp.get_R_size(); ++ir )
         {
-            const ModuleBase::Vector3<int>& R_index = tmp.get_R_index(ir);
+            const ModuleBase::Vector3<int> R_index = tmp.get_R_index(ir);
             const int iat1 = tmp.get_atom_i();
             const int iat2 = tmp.get_atom_j(); 
 

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.cpp
@@ -112,7 +112,7 @@ void hamilt::TDNonlocal<hamilt::OperatorLCAO<TK, TR>>::initialize_HR_tmp(const P
         hamilt::AtomPair<TR>& tmp = this->hR->get_atom_pair(i);
         for(int ir = 0;ir < tmp.get_R_size(); ++ir )
         {
-            const ModuleBase::Vector3<int>& R_index = tmp.get_R_index(ir);
+            const ModuleBase::Vector3<int> R_index = tmp.get_R_index(ir);
             const int iat1 = tmp.get_atom_i();
             const int iat2 = tmp.get_atom_j(); 
 

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/spar_hsr.cpp
@@ -150,7 +150,7 @@ void sparse_format::cal_HContainer_d(
         for(int iR=0;iR<hR.get_atom_pair(iap).get_R_size();++iR)
         {
             auto& matrix = hR.get_atom_pair(iap).get_HR_values(iR);
-            const ModuleBase::Vector3<int>& r_index = hR.get_atom_pair(iap).get_R_index(iR);
+            const ModuleBase::Vector3<int> r_index = hR.get_atom_pair(iap).get_R_index(iR);
             Abfs::Vector3_Order<int> dR(r_index.x, r_index.y, r_index.z);
             for(int i=0;i<row_size;++i)
             {
@@ -194,7 +194,7 @@ void sparse_format::cal_HContainer_cd(
         for(int iR=0;iR<hR.get_atom_pair(iap).get_R_size();++iR)
         {
             auto& matrix = hR.get_atom_pair(iap).get_HR_values(iR);
-            const ModuleBase::Vector3<int>& r_index = hR.get_atom_pair(iap).get_R_index(iR);
+            const ModuleBase::Vector3<int> r_index = hR.get_atom_pair(iap).get_R_index(iR);
             Abfs::Vector3_Order<int> dR(r_index.x, r_index.y, r_index.z);
             for(int i=0;i<row_size;++i)
             {
@@ -238,7 +238,7 @@ void sparse_format::cal_HContainer_td(
         for(int iR=0;iR<hR.get_atom_pair(iap).get_R_size();++iR)
         {
             auto& matrix = hR.get_atom_pair(iap).get_HR_values(iR);
-            const ModuleBase::Vector3<int>& r_index = hR.get_atom_pair(iap).get_R_index(iR);
+            const ModuleBase::Vector3<int> r_index = hR.get_atom_pair(iap).get_R_index(iR);
             Abfs::Vector3_Order<int> dR(r_index.x, r_index.y, r_index.z);
             for(int i=0;i<row_size;++i)
             {

diff --git a/source/module_hamilt_lcao/module_gint/gint.cpp b/source/module_hamilt_lcao/module_gint/gint.cpp
@@ -725,7 +725,7 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D)
 			int iat2 = ap.get_atom_j();
 			for(int ir = 0;ir<ap.get_R_size();++ir)
 			{
-				const ModuleBase::Vector3<int>& r_index = ap.get_R_index(ir);
+				const ModuleBase::Vector3<int> r_index = ap.get_R_index(ir);
 				for (int is = 0; is < 4; is++)
 				{
 					tmp_pointer[is] = this->DMRGint[is]->find_matrix(iat1, iat2, r_index)->get_pointer();

diff --git a/source/module_hamilt_lcao/module_hcontainer/atom_pair.cpp b/source/module_hamilt_lcao/module_hcontainer/atom_pair.cpp
@@ -788,7 +788,7 @@ std::tuple<std::vector<int>, T*> AtomPair<T>::get_matrix_values(int ir) const
 
 // interface for get (rx, ry, rz) of index-th R-index in this->R_index, the return should be ModuleBase::Vector3<int>
 template <typename T>
-ModuleBase::Vector3<int> & AtomPair<T>::get_R_index(const int& index) const
+ModuleBase::Vector3<int> AtomPair<T>::get_R_index(const int& index) const
 {
     if (index >= R_index.size() || index < 0)
     {
@@ -803,7 +803,7 @@ ModuleBase::Vector3<int> & AtomPair<T>::get_R_index(const int& index) const
 }
 
 template <typename T>
-ModuleBase::Vector3<int> & AtomPair<T>::get_R_index() const
+ModuleBase::Vector3<int> AtomPair<T>::get_R_index() const
 {
     // return the ModuleBase::Vector3<int> of R_index[index]
     return R_index[current_R];

diff --git a/source/module_hamilt_lcao/module_hcontainer/atom_pair.h b/source/module_hamilt_lcao/module_hcontainer/atom_pair.h
@@ -176,9 +176,9 @@ class AtomPair
     BaseMatrix<T>& get_HR_values(const int& index) const;
 
     // interface for get (rx, ry, rz) of index-th R-index in this->R_index, the return should be ModuleBase::Vector3<int>
-    ModuleBase::Vector3<int> & get_R_index(const int& index) const;
+    ModuleBase::Vector3<int> get_R_index(const int& index) const;
     // interface for get (rx, ry, rz) of current_R, the return should be ModuleBase::Vector3<int>
-    ModuleBase::Vector3<int> & get_R_index() const;
+    ModuleBase::Vector3<int> get_R_index() const;
     // interface for search (rx, ry, rz) in this->R_index, if found, current_R would be set to index
     int find_R(const int& rx_in, const int& ry_in, const int& rz_in) const;
     int find_R(const ModuleBase::Vector3<int>& R_in) const;

diff --git a/source/module_hamilt_lcao/module_hcontainer/func_folding.cpp b/source/module_hamilt_lcao/module_hcontainer/func_folding.cpp
@@ -26,7 +26,7 @@ void folding_HR(const hamilt::HContainer<TR>& hR,
         hamilt::AtomPair<TR>& tmp = hR.get_atom_pair(i);
         for(int ir = 0;ir < tmp.get_R_size(); ++ir )
         {
-            const ModuleBase::Vector3<int>& r_index = tmp.get_R_index(ir);
+            const ModuleBase::Vector3<int> r_index = tmp.get_R_index(ir);
             // cal k_phase
             // if TK==std::complex<double>, kphase is e^{ikR}
             const ModuleBase::Vector3<double> dR(r_index.x, r_index.y, r_index.z);

diff --git a/source/module_hamilt_lcao/module_hcontainer/hcontainer.cpp b/source/module_hamilt_lcao/module_hcontainer/hcontainer.cpp
@@ -490,7 +490,7 @@ size_t HContainer<T>::size_R_loop() const
          */
         for (int iR = 0; iR < it->get_R_size(); iR++)
         {
-            const ModuleBase::Vector3<int>& r_vec = it->get_R_index(iR);
+            const ModuleBase::Vector3<int> r_vec = it->get_R_index(iR);
             int it_tmp = this->find_R(r_vec);
             if (it_tmp == -1)
             {
@@ -689,7 +689,7 @@ void HContainer<T>::shape_synchron( const HContainer<T>& other)
         {
             for(int ir = 0;ir < other.atom_pairs[i].get_R_size();++ir)
             {
-                const ModuleBase::Vector3<int>& R_vec = other.atom_pairs[i].get_R_index(ir);
+                const ModuleBase::Vector3<int> R_vec = other.atom_pairs[i].get_R_index(ir);
                 if(tmp_pointer->find_R(R_vec) != -1)
                 {
                     // do nothing
@@ -726,7 +726,7 @@ std::vector<int> HContainer<T>::get_ijr_info() const
         // loop R
         for (int ir = 0; ir < number_R; ++ir)
         {
-            const ModuleBase::Vector3<int>& R_vec = this->atom_pairs[i].get_R_index(ir);
+            const ModuleBase::Vector3<int> R_vec = this->atom_pairs[i].get_R_index(ir);
             ijr_info.push_back(R_vec.x);
             ijr_info.push_back(R_vec.y);
             ijr_info.push_back(R_vec.z);

diff --git a/source/module_hamilt_lcao/module_hcontainer/hcontainer.h b/source/module_hamilt_lcao/module_hcontainer/hcontainer.h
@@ -116,7 +116,7 @@ namespace hamilt
  *           // loop R-index
  *           for (int iR = 0; iR < atom_ij.size_R(); iR++)
  *           {
- *               const ModuleBase::Vector3<int>& r_index = atom_ij.get_R_index(iR);
+ *               const ModuleBase::Vector3<int> r_index = atom_ij.get_R_index(iR);
  *               auto tmp_matrix = atom_ij.get_HR_values(r_index.x, r_index.y, r_index.z);              
  *               // do something with tmp_matrix
  *               ...

diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer.cpp b/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer.cpp
@@ -307,7 +307,7 @@ TEST_F(HContainerTest, size_atom_pairs)
     EXPECT_EQ(HR->get_atom_pair(0).get_atom_j(), 1);
     EXPECT_EQ(HR->get_atom_pair(0).get_row_size(), 2);
     EXPECT_EQ(HR->get_atom_pair(0).get_col_size(), 2);
-    const ModuleBase::Vector3<int>& R_ptr = HR->get_atom_pair(0).get_R_index();
+    const ModuleBase::Vector3<int> R_ptr = HR->get_atom_pair(0).get_R_index();
     EXPECT_EQ(R_ptr.x, 1);
     EXPECT_EQ(R_ptr.y, 0);
     EXPECT_EQ(R_ptr.z, 0);

diff --git a/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_complex.cpp b/source/module_hamilt_lcao/module_hcontainer/test/test_hcontainer_complex.cpp
@@ -310,7 +310,7 @@ TEST_F(HContainerTest, size_atom_pairs)
     EXPECT_EQ(HR->get_atom_pair(0).get_atom_j(), 1);
     EXPECT_EQ(HR->get_atom_pair(0).get_row_size(), 2);
     EXPECT_EQ(HR->get_atom_pair(0).get_col_size(), 2);
-    const ModuleBase::Vector3<int>& R_ptr = HR->get_atom_pair(0).get_R_index();
+    const ModuleBase::Vector3<int> R_ptr = HR->get_atom_pair(0).get_R_index();
     EXPECT_EQ(R_ptr.x, 1);
     EXPECT_EQ(R_ptr.y, 0);
     EXPECT_EQ(R_ptr.z, 0);

diff --git a/source/module_hamilt_lcao/module_hcontainer/transfer.cpp b/source/module_hamilt_lcao/module_hcontainer/transfer.cpp
@@ -358,7 +358,7 @@ void HTransSerial<T>::cal_ap_indexes(int irank, std::vector<int>* ap_indexes)
                 // loop of R
                 for (int k = 0; k < atom_pair.get_R_size(); k++)
                 {
-                    const ModuleBase::Vector3<int>& r_index = atom_pair.get_R_index(k);
+                    const ModuleBase::Vector3<int> r_index = atom_pair.get_R_index(k);
                     // rx
                     *data++ = r_index.x;
                     // ry

diff --git a/source/module_io/fR_overlap.cpp b/source/module_io/fR_overlap.cpp
@@ -126,7 +126,7 @@ void FR_overlap<T>::calculate_FR()
 
         for (int iR = 0; iR < tmp.get_R_size(); ++iR)
         {
-            const ModuleBase::Vector3<int>& R_index = tmp.get_R_index(iR);
+            const ModuleBase::Vector3<int> R_index = tmp.get_R_index(iR);
             ModuleBase::Vector3<int> R_vector(R_index);
             auto dtau = ucell->cal_dtau(iat1, iat2, R_vector) * ucell->lat0;
             T* data_pointer = tmp.get_pointer(iR);

diff --git a/source/module_io/td_current_io.cpp b/source/module_io/td_current_io.cpp
@@ -84,7 +84,7 @@ void ModuleIO::cal_tmp_DM(elecstate::DensityMatrix<std::complex<double>, double>
             }
             for (int ir = 0; ir < tmp_ap.get_R_size(); ++ir)
             {
-                const ModuleBase::Vector3<int>& r_index = tmp_ap.get_R_index(ir);
+                const ModuleBase::Vector3<int> r_index = tmp_ap.get_R_index(ir);
                 hamilt::BaseMatrix<double>* tmp_matrix = tmp_ap.find_matrix(r_index);
 #ifdef __DEBUG
                 if (tmp_matrix == nullptr)

diff --git a/source/module_io/to_wannier90_lcao.cpp b/source/module_io/to_wannier90_lcao.cpp
@@ -381,7 +381,7 @@ void toWannier90_LCAO::unkdotkb(
         for(int iR = 0; iR < tmp_FR_container->get_atom_pair(iap).get_R_size(); ++iR)
         {
             auto& matrix = tmp_FR_container->get_atom_pair(iap).get_HR_values(iR);
-            const ModuleBase::Vector3<int>& r_index = tmp_FR_container->get_atom_pair(iap).get_R_index(iR);
+            const ModuleBase::Vector3<int> r_index = tmp_FR_container->get_atom_pair(iap).get_R_index(iR);
             ModuleBase::Vector3<double> dR = ModuleBase::Vector3<double>(r_index.x, r_index.y, r_index.z) * GlobalC::ucell.latvec;
             double phase = ikb_car * dR * ModuleBase::TWO_PI;
             std::complex<double> kRn_phase = std::exp(ModuleBase::IMAG_UNIT * phase);