From 7d4fe5aa9f48b57af742e06c74132593719457ec Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Thu, 21 Aug 2025 21:13:49 +0800
Subject: [PATCH 01/12] delete tem Hcontainer to reduce memory usage

---
 source/source_lcao/module_gint/gint.h         |   2 +-
 source/source_lcao/module_gint/gint_old.cpp   | 100 +++++++++++-------
 .../module_gint/temp_gint/gint_common.cpp     |  91 ++++++++++------
 .../module_gint/temp_gint/gint_info.h         |   1 +
 .../source_lcao/module_lr/utils/gint_move.hpp |   4 +-
 5 files changed, 121 insertions(+), 77 deletions(-)

diff --git a/source/source_lcao/module_gint/gint.h b/source/source_lcao/module_gint/gint.h
index 6ca6f53eab..979d5051e2 100644
--- a/source/source_lcao/module_gint/gint.h
+++ b/source/source_lcao/module_gint/gint.h
@@ -265,7 +265,7 @@ class Gint {
     std::vector<hamilt::HContainer<double>*> DMRGint; 
 
     //! tmp tools used in transfer_DM2DtoGrid 
-    hamilt::HContainer<double>* DMRGint_full = nullptr;
+    hamilt::HContainer<double>* DM2D_tmp = nullptr;
 
     std::vector<hamilt::HContainer<double>> pvdpRx_reduced;
     std::vector<hamilt::HContainer<double>> pvdpRy_reduced;
diff --git a/source/source_lcao/module_gint/gint_old.cpp b/source/source_lcao/module_gint/gint_old.cpp
index caaf2f92c7..07f24a25ea 100644
--- a/source/source_lcao/module_gint/gint_old.cpp
+++ b/source/source_lcao/module_gint/gint_old.cpp
@@ -33,7 +33,7 @@ Gint::~Gint() {
         delete this->hRGint_tmp[is];
     }
 #ifdef __MPI
-    delete this->DMRGint_full;
+    delete this->DM2D_tmp;
 #endif
 }
 
@@ -171,10 +171,9 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
             this->hRGint_tmp[is] = new hamilt::HContainer<double>(ucell_in.nat);
         }
 #ifdef __MPI
-        if (this->DMRGint_full != nullptr) {
-            delete this->DMRGint_full;
+        if (this->DM2D_tmp != nullptr) {
+            delete this->DM2D_tmp;
         }
-        this->DMRGint_full = new hamilt::HContainer<double>(ucell_in.nat);
 #endif
     }
 
@@ -210,12 +209,6 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
         ModuleBase::Memory::record("Gint::DMRGint",
                                        this->DMRGint[0]->get_memory_size()
                                            * this->DMRGint.size()*nspin);
-#ifdef __MPI
-        this->DMRGint_full->insert_ijrs(this->gridt->get_ijr_info(), ucell_in, npol);
-        this->DMRGint_full->allocate(nullptr, true);
-        ModuleBase::Memory::record("Gint::DMRGint_full",
-                                   this->DMRGint_full->get_memory_size());
-#endif
     }
 }
 
@@ -231,9 +224,7 @@ void Gint::reset_DMRGint(const int& nspin)
         {
             for (auto& d : this->DMRGint) { d->allocate(nullptr, false); }
 #ifdef __MPI
-            delete this->DMRGint_full;
-            this->DMRGint_full = new hamilt::HContainer<double>(*this->hRGint);
-            this->DMRGint_full->allocate(nullptr, false);
+            delete this->DM2D_tmp;
 #endif
         }
     }
@@ -262,37 +253,66 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
     } else // NSPIN=4 case
     {
 #ifdef __MPI
-        hamilt::transferParallels2Serials(*DM2D[0], this->DMRGint_full);
-#else
-        this->DMRGint_full = DM2D[0];
-#endif
-        std::vector<double*> tmp_pointer(4, nullptr);
-        for (int iap = 0; iap < this->DMRGint_full->size_atom_pairs(); ++iap) {
-            auto& ap = this->DMRGint_full->get_atom_pair(iap);
-            int iat1 = ap.get_atom_i();
-            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);
-                for (int is = 0; is < 4; is++) {
-                    tmp_pointer[is] = this->DMRGint[is]
-                                          ->find_matrix(iat1, iat2, r_index)
-                                          ->get_pointer();
-                }
-                double* data_full = ap.get_pointer(ir);
-                for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
-                    for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                        *(tmp_pointer[0])++ = data_full[icol];
-                        *(tmp_pointer[1])++ = data_full[icol + 1];
-                    }
-                    data_full += ap.get_col_size();
-                    for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                        *(tmp_pointer[2])++ = data_full[icol];
-                        *(tmp_pointer[3])++ = data_full[icol + 1];
+        int mg = DM2D[0]->get_paraV()->get_global_row_size()/2;
+        int ng = DM2D[0]->get_paraV()->get_global_col_size()/2;
+        int nb = DM2D[0]->get_paraV()->get_block_size()/2;
+        int blacs_ctxt = DM2D[0]->get_paraV()->blacs_ctxt;
+        int *iat2iwt = new int[ucell->nat];
+        for (int iat = 0; iat < ucell->nat; iat++) {
+            iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
+        }
+        Parallel_Orbitals *pv = new Parallel_Orbitals();
+        pv->set(mg, ng, nb, blacs_ctxt);
+        pv->set_atomic_trace(iat2iwt, ucell->nat, mg);
+        auto ijr_info = DM2D[0]->get_ijr_info();
+        this-> DM2D_tmp = new hamilt::HContainer<double>(pv, nullptr, &ijr_info);
+        ModuleBase::Memory::record("Gint::DM2D_tmp", this->DM2D_tmp->get_memory_size());
+        for (int is = 0; is < 4; is++){
+            for (int iap = 0; iap < DM2D[0]->size_atom_pairs(); ++iap) {
+                auto& ap = DM2D[0]->get_atom_pair(iap);
+                int iat1 = ap.get_atom_i();
+                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);
+                    double* tmp_pointer = this -> DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
+                    double* data_full = ap.get_pointer(ir);
+                    for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
+                        switch (is) {//todo: It can be written more compactly
+                            case 0:
+                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
+                                    *(tmp_pointer)++ = data_full[icol];
+                                }
+                                data_full += ap.get_col_size() * 2;
+                                break;
+                            case 1:
+                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
+                                    *(tmp_pointer)++ = data_full[icol + 1];
+                                }
+                                data_full += ap.get_col_size() * 2;
+                                break;
+                            case 2:
+                                data_full += ap.get_col_size();
+                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
+                                    *(tmp_pointer)++ = data_full[icol];
+                                }
+                                data_full += ap.get_col_size();
+                                break;
+                            case 3:
+                                data_full += ap.get_col_size();
+                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
+                                    *(tmp_pointer)++ = data_full[icol + 1];
+                                }
+                                data_full += ap.get_col_size();
+                                break;           
+                        }
                     }
-                    data_full += ap.get_col_size();
                 }
             }
+            hamilt::transferParallels2Serials( *(this->DM2D_tmp), this->DMRGint[is]);
         }
+#else
+        //this->DMRGint_full = DM2D[0];
+#endif
     }
     ModuleBase::timer::tick("Gint", "transfer_DMR");
 }
\ No newline at end of file
diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index fc3248ad93..4e09479c26 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -163,44 +163,67 @@ void transfer_dm_2d_to_gint(
     } else  // NSPIN=4 case
     {
 #ifdef __MPI
-        const int npol = 2;
-        HContainer<T> dm_full = gint_info.get_hr<T>(npol);
-        hamilt::transferParallels2Serials(*dm[0], &dm_full);
-#else
-        HContainer<T>& dm_full = *(dm[0]);
-#endif
-        std::vector<T*> tmp_pointer(4, nullptr);
-        for (int iap = 0; iap < dm_full.size_atom_pairs(); iap++)
-        {
-            auto& ap = dm_full.get_atom_pair(iap);
-            const int iat1 = ap.get_atom_i();
-            const 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);
-                for (int is = 0; is < 4; is++)
-                {
-                    tmp_pointer[is] =
-                        dm_gint[is].find_matrix(iat1, iat2, r_index)->get_pointer();
-                }
-                T* data_full = ap.get_pointer(ir);
-                for (int irow = 0; irow < ap.get_row_size(); irow += 2)
-                {
-                    for (int icol = 0; icol < ap.get_col_size(); icol += 2)
-                    {
-                        *(tmp_pointer[0])++ = data_full[icol];
-                        *(tmp_pointer[1])++ = data_full[icol + 1];
-                    }
-                    data_full += ap.get_col_size();
-                    for (int icol = 0; icol < ap.get_col_size(); icol += 2)
-                    {
-                        *(tmp_pointer[2])++ = data_full[icol];
-                        *(tmp_pointer[3])++ = data_full[icol + 1];
+        int mg = dm[0]->get_paraV()->get_global_row_size()/2;
+        int ng = dm[0]->get_paraV()->get_global_col_size()/2;
+        int nb = dm[0]->get_paraV()->get_block_size()/2;
+        int blacs_ctxt = dm[0]->get_paraV()->blacs_ctxt;
+        const UnitCell* ucell = gint_info.get_ucell();
+        int *iat2iwt = new int[ucell->nat];
+        for (int iat = 0; iat < ucell->nat; iat++) {
+            iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
+        }
+        Parallel_Orbitals *pv = new Parallel_Orbitals();
+        pv->set(mg, ng, nb, blacs_ctxt);
+        pv->set_atomic_trace(iat2iwt, ucell->nat, mg);
+        auto ijr_info = dm[0]->get_ijr_info();
+        HContainer<T>* DM2D_tmp = new hamilt::HContainer<T>(pv, nullptr, &ijr_info);
+        //ModuleBase::Memory::record("Gint::DM2D_tmp", this->DM2D_tmp->get_memory_size());
+         for (int is = 0; is < 4; is++){
+            for (int iap = 0; iap < dm[0]->size_atom_pairs(); ++iap) {
+                auto& ap = dm[0]->get_atom_pair(iap);
+                int iat1 = ap.get_atom_i();
+                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);
+                    T* tmp_pointer = DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
+                    T* data_full = ap.get_pointer(ir);
+                    for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
+                        switch (is) {//todo: It can be written more compactly
+                            case 0:
+                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
+                                    *(tmp_pointer)++ = data_full[icol];
+                                }
+                                data_full += ap.get_col_size() * 2;
+                                break;
+                            case 1:
+                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
+                                    *(tmp_pointer)++ = data_full[icol + 1];
+                                }
+                                data_full += ap.get_col_size() * 2;
+                                break;
+                            case 2:
+                                data_full += ap.get_col_size();
+                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
+                                    *(tmp_pointer)++ = data_full[icol];
+                                }
+                                data_full += ap.get_col_size();
+                                break;
+                            case 3:
+                                data_full += ap.get_col_size();
+                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
+                                    *(tmp_pointer)++ = data_full[icol + 1];
+                                }
+                                data_full += ap.get_col_size();
+                                break;           
+                        }
                     }
-                    data_full += ap.get_col_size();
                 }
             }
+            hamilt::transferParallels2Serials( *DM2D_tmp, &dm_gint[is]);
         }
+#else
+        //HContainer<T>& dm_full = *(dm[0]);
+#endif
     }
     ModuleBase::timer::tick("Gint", "transfer_dm_2d_to_gint");
 }
diff --git a/source/source_lcao/module_gint/temp_gint/gint_info.h b/source/source_lcao/module_gint/temp_gint/gint_info.h
index 7cfe476d25..356a62127e 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_info.h
+++ b/source/source_lcao/module_gint/temp_gint/gint_info.h
@@ -38,6 +38,7 @@ class GintInfo
     const std::vector<int>& get_trace_lo() const{ return trace_lo_; }
     int get_lgd() const { return lgd_; }
     int get_nat() const { return ucell_->nat; }        // return the number of atoms in the unitcell
+    const UnitCell* get_ucell() const { return ucell_; }
     int get_local_mgrid_num() const { return localcell_info_->get_mgrids_num(); }
     double get_mgrid_volume() const { return meshgrid_info_->get_volume(); }
 
diff --git a/source/source_lcao/module_lr/utils/gint_move.hpp b/source/source_lcao/module_lr/utils/gint_move.hpp
index 0faa68f39d..cddfbd3fe2 100644
--- a/source/source_lcao/module_lr/utils/gint_move.hpp
+++ b/source/source_lcao/module_lr/utils/gint_move.hpp
@@ -60,8 +60,8 @@ Gint& Gint::operator=(Gint&& rhs)
     this->pvdpRz_reduced = std::move(rhs.pvdpRz_reduced);
     this->DMRGint = std::move(rhs.DMRGint);
     this->hRGint_tmp = std::move(rhs.hRGint_tmp);
-    this->DMRGint_full = rhs.DMRGint_full;
-    rhs.DMRGint_full = nullptr;
+    this->DM2D_tmp = rhs.DM2D_tmp;
+    rhs.DM2D_tmp = nullptr;
 
     return *this;
 }

From e6a198366e456ca8281a725febbbc05b3348e831 Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Sat, 6 Sep 2025 21:03:43 +0800
Subject: [PATCH 02/12] simplify the compute code

---
 source/source_lcao/module_gint/gint_old.cpp   | 40 +++++--------------
 .../module_gint/temp_gint/gint_common.cpp     | 40 +++++--------------
 2 files changed, 20 insertions(+), 60 deletions(-)

diff --git a/source/source_lcao/module_gint/gint_old.cpp b/source/source_lcao/module_gint/gint_old.cpp
index 07f24a25ea..1e38b5e9f4 100644
--- a/source/source_lcao/module_gint/gint_old.cpp
+++ b/source/source_lcao/module_gint/gint_old.cpp
@@ -253,6 +253,9 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
     } else // NSPIN=4 case
     {
 #ifdef __MPI
+        // is=0:↑↑, 1:↑↓, 2:↓↑, 3:↓↓
+        const int row_set[4] = {0, 0, 1, 1};
+        const int col_set[4] = {0, 1, 0, 1};
         int mg = DM2D[0]->get_paraV()->get_global_row_size()/2;
         int ng = DM2D[0]->get_paraV()->get_global_col_size()/2;
         int nb = DM2D[0]->get_paraV()->get_block_size()/2;
@@ -274,36 +277,13 @@ 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);
-                    double* tmp_pointer = this -> DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
-                    double* data_full = ap.get_pointer(ir);
-                    for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
-                        switch (is) {//todo: It can be written more compactly
-                            case 0:
-                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                                    *(tmp_pointer)++ = data_full[icol];
-                                }
-                                data_full += ap.get_col_size() * 2;
-                                break;
-                            case 1:
-                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                                    *(tmp_pointer)++ = data_full[icol + 1];
-                                }
-                                data_full += ap.get_col_size() * 2;
-                                break;
-                            case 2:
-                                data_full += ap.get_col_size();
-                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                                    *(tmp_pointer)++ = data_full[icol];
-                                }
-                                data_full += ap.get_col_size();
-                                break;
-                            case 3:
-                                data_full += ap.get_col_size();
-                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                                    *(tmp_pointer)++ = data_full[icol + 1];
-                                }
-                                data_full += ap.get_col_size();
-                                break;           
+                    double* matrix_out = this -> DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
+                    double* matrix_in = ap.get_pointer(ir);
+                    for (int irow = 0; irow < ap.get_row_size()/2; irow ++) {
+                        for (int icol = 0; icol < ap.get_col_size()/2; icol++){
+                            int index_i = irow* ap.get_col_size()/2 + icol;
+                            int index_j = (irow*2+row_set[is]) * ap.get_col_size() + icol*2+col_set[is];
+                            matrix_out[index_i] = matrix_in[index_j];
                         }
                     }
                 }
diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index 4e09479c26..37af480d7d 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -163,6 +163,9 @@ void transfer_dm_2d_to_gint(
     } else  // NSPIN=4 case
     {
 #ifdef __MPI
+        // is=0:↑↑, 1:↑↓, 2:↓↑, 3:↓↓
+        const int row_set[4] = {0, 0, 1, 1};
+        const int col_set[4] = {0, 1, 0, 1};
         int mg = dm[0]->get_paraV()->get_global_row_size()/2;
         int ng = dm[0]->get_paraV()->get_global_col_size()/2;
         int nb = dm[0]->get_paraV()->get_block_size()/2;
@@ -185,36 +188,13 @@ void transfer_dm_2d_to_gint(
                 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);
-                    T* tmp_pointer = DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
-                    T* data_full = ap.get_pointer(ir);
-                    for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
-                        switch (is) {//todo: It can be written more compactly
-                            case 0:
-                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                                    *(tmp_pointer)++ = data_full[icol];
-                                }
-                                data_full += ap.get_col_size() * 2;
-                                break;
-                            case 1:
-                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                                    *(tmp_pointer)++ = data_full[icol + 1];
-                                }
-                                data_full += ap.get_col_size() * 2;
-                                break;
-                            case 2:
-                                data_full += ap.get_col_size();
-                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                                    *(tmp_pointer)++ = data_full[icol];
-                                }
-                                data_full += ap.get_col_size();
-                                break;
-                            case 3:
-                                data_full += ap.get_col_size();
-                                for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
-                                    *(tmp_pointer)++ = data_full[icol + 1];
-                                }
-                                data_full += ap.get_col_size();
-                                break;           
+                    T* matrix_out = DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
+                    T* matrix_in = ap.get_pointer(ir);
+                    for (int irow = 0; irow < ap.get_row_size()/2; irow ++) {
+                        for (int icol = 0; icol < ap.get_col_size()/2; icol ++) {
+                            int index_i = irow* ap.get_col_size()/2 + icol;
+                            int index_j = (irow*2+row_set[is]) * ap.get_col_size() + icol*2+col_set[is];
+                            matrix_out[index_i] = matrix_in[index_j];
                         }
                     }
                 }

From 6d2c711c6e2ca8f943dc46a42d61b31ad7403bdc Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Thu, 11 Sep 2025 13:26:19 +0800
Subject: [PATCH 03/12] change DM2D_tmp to dm2d_tmp, use vector instead of new

---
 source/source_lcao/module_gint/gint.h         |  2 +-
 source/source_lcao/module_gint/gint_old.cpp   | 20 +++++++++----------
 .../module_gint/temp_gint/gint_common.cpp     | 11 +++++-----
 .../source_lcao/module_lr/utils/gint_move.hpp |  4 ++--
 4 files changed, 18 insertions(+), 19 deletions(-)

diff --git a/source/source_lcao/module_gint/gint.h b/source/source_lcao/module_gint/gint.h
index 979d5051e2..9810b913f2 100644
--- a/source/source_lcao/module_gint/gint.h
+++ b/source/source_lcao/module_gint/gint.h
@@ -265,7 +265,7 @@ class Gint {
     std::vector<hamilt::HContainer<double>*> DMRGint; 
 
     //! tmp tools used in transfer_DM2DtoGrid 
-    hamilt::HContainer<double>* DM2D_tmp = nullptr;
+    hamilt::HContainer<double>* dm2d_tmp = nullptr;
 
     std::vector<hamilt::HContainer<double>> pvdpRx_reduced;
     std::vector<hamilt::HContainer<double>> pvdpRy_reduced;
diff --git a/source/source_lcao/module_gint/gint_old.cpp b/source/source_lcao/module_gint/gint_old.cpp
index 1e38b5e9f4..4c0f11c12a 100644
--- a/source/source_lcao/module_gint/gint_old.cpp
+++ b/source/source_lcao/module_gint/gint_old.cpp
@@ -33,7 +33,7 @@ Gint::~Gint() {
         delete this->hRGint_tmp[is];
     }
 #ifdef __MPI
-    delete this->DM2D_tmp;
+    delete this->dm2d_tmp;
 #endif
 }
 
@@ -171,8 +171,8 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
             this->hRGint_tmp[is] = new hamilt::HContainer<double>(ucell_in.nat);
         }
 #ifdef __MPI
-        if (this->DM2D_tmp != nullptr) {
-            delete this->DM2D_tmp;
+        if (this->dm2d_tmp != nullptr) {
+            delete this->dm2d_tmp;
         }
 #endif
     }
@@ -224,7 +224,7 @@ void Gint::reset_DMRGint(const int& nspin)
         {
             for (auto& d : this->DMRGint) { d->allocate(nullptr, false); }
 #ifdef __MPI
-            delete this->DM2D_tmp;
+            delete this->dm2d_tmp;
 #endif
         }
     }
@@ -260,16 +260,16 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
         int ng = DM2D[0]->get_paraV()->get_global_col_size()/2;
         int nb = DM2D[0]->get_paraV()->get_block_size()/2;
         int blacs_ctxt = DM2D[0]->get_paraV()->blacs_ctxt;
-        int *iat2iwt = new int[ucell->nat];
+        std::vector<int> iat2iwt(ucell->nat);
         for (int iat = 0; iat < ucell->nat; iat++) {
             iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
         }
         Parallel_Orbitals *pv = new Parallel_Orbitals();
         pv->set(mg, ng, nb, blacs_ctxt);
-        pv->set_atomic_trace(iat2iwt, ucell->nat, mg);
+        pv->set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
         auto ijr_info = DM2D[0]->get_ijr_info();
-        this-> DM2D_tmp = new hamilt::HContainer<double>(pv, nullptr, &ijr_info);
-        ModuleBase::Memory::record("Gint::DM2D_tmp", this->DM2D_tmp->get_memory_size());
+        this-> dm2d_tmp = new hamilt::HContainer<double>(pv, nullptr, &ijr_info);
+        ModuleBase::Memory::record("Gint::dm2d_tmp", this->dm2d_tmp->get_memory_size());
         for (int is = 0; is < 4; is++){
             for (int iap = 0; iap < DM2D[0]->size_atom_pairs(); ++iap) {
                 auto& ap = DM2D[0]->get_atom_pair(iap);
@@ -277,7 +277,7 @@ 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);
-                    double* matrix_out = this -> DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
+                    double* matrix_out = this -> dm2d_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
                     double* matrix_in = ap.get_pointer(ir);
                     for (int irow = 0; irow < ap.get_row_size()/2; irow ++) {
                         for (int icol = 0; icol < ap.get_col_size()/2; icol++){
@@ -288,7 +288,7 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
                     }
                 }
             }
-            hamilt::transferParallels2Serials( *(this->DM2D_tmp), this->DMRGint[is]);
+            hamilt::transferParallels2Serials( *(this->dm2d_tmp), this->DMRGint[is]);
         }
 #else
         //this->DMRGint_full = DM2D[0];
diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index 37af480d7d..7c3649641d 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -171,16 +171,15 @@ void transfer_dm_2d_to_gint(
         int nb = dm[0]->get_paraV()->get_block_size()/2;
         int blacs_ctxt = dm[0]->get_paraV()->blacs_ctxt;
         const UnitCell* ucell = gint_info.get_ucell();
-        int *iat2iwt = new int[ucell->nat];
+        std::vector<int> iat2iwt(ucell->nat);
         for (int iat = 0; iat < ucell->nat; iat++) {
             iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
         }
         Parallel_Orbitals *pv = new Parallel_Orbitals();
         pv->set(mg, ng, nb, blacs_ctxt);
-        pv->set_atomic_trace(iat2iwt, ucell->nat, mg);
+        pv->set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
         auto ijr_info = dm[0]->get_ijr_info();
-        HContainer<T>* DM2D_tmp = new hamilt::HContainer<T>(pv, nullptr, &ijr_info);
-        //ModuleBase::Memory::record("Gint::DM2D_tmp", this->DM2D_tmp->get_memory_size());
+        HContainer<T>* dm2d_tmp = new hamilt::HContainer<T>(pv, nullptr, &ijr_info);
          for (int is = 0; is < 4; is++){
             for (int iap = 0; iap < dm[0]->size_atom_pairs(); ++iap) {
                 auto& ap = dm[0]->get_atom_pair(iap);
@@ -188,7 +187,7 @@ void transfer_dm_2d_to_gint(
                 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);
-                    T* matrix_out = DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
+                    T* matrix_out = dm2d_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
                     T* matrix_in = ap.get_pointer(ir);
                     for (int irow = 0; irow < ap.get_row_size()/2; irow ++) {
                         for (int icol = 0; icol < ap.get_col_size()/2; icol ++) {
@@ -199,7 +198,7 @@ void transfer_dm_2d_to_gint(
                     }
                 }
             }
-            hamilt::transferParallels2Serials( *DM2D_tmp, &dm_gint[is]);
+            hamilt::transferParallels2Serials( *dm2d_tmp, &dm_gint[is]);
         }
 #else
         //HContainer<T>& dm_full = *(dm[0]);
diff --git a/source/source_lcao/module_lr/utils/gint_move.hpp b/source/source_lcao/module_lr/utils/gint_move.hpp
index cddfbd3fe2..6b4a8c82e6 100644
--- a/source/source_lcao/module_lr/utils/gint_move.hpp
+++ b/source/source_lcao/module_lr/utils/gint_move.hpp
@@ -60,8 +60,8 @@ Gint& Gint::operator=(Gint&& rhs)
     this->pvdpRz_reduced = std::move(rhs.pvdpRz_reduced);
     this->DMRGint = std::move(rhs.DMRGint);
     this->hRGint_tmp = std::move(rhs.hRGint_tmp);
-    this->DM2D_tmp = rhs.DM2D_tmp;
-    rhs.DM2D_tmp = nullptr;
+    this->dm2d_tmp = rhs.dm2d_tmp;
+    rhs.dm2d_tmp = nullptr;
 
     return *this;
 }

From 6daf2de92aece1cc9c20c1645020a9f4004ecf65 Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Tue, 16 Sep 2025 11:05:35 +0800
Subject: [PATCH 04/12] delete hr_gint_full_ to reduce memory

---
 .../module_gint/temp_gint/gint_common.cpp     | 186 +++++++++++-------
 .../module_gint/temp_gint/gint_common.h       |   8 +-
 .../temp_gint/gint_vl_metagga_nspin4.cpp      |   5 +-
 .../temp_gint/gint_vl_metagga_nspin4.h        |   1 -
 .../temp_gint/gint_vl_metagga_nspin4_gpu.cpp  |   5 +-
 .../temp_gint/gint_vl_metagga_nspin4_gpu.h    |   1 -
 .../module_gint/temp_gint/gint_vl_nspin4.cpp  |   5 +-
 .../module_gint/temp_gint/gint_vl_nspin4.h    |   1 -
 .../temp_gint/gint_vl_nspin4_gpu.cpp          |   5 +-
 .../temp_gint/gint_vl_nspin4_gpu.h            |   1 -
 10 files changed, 129 insertions(+), 89 deletions(-)

diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index 7c3649641d..5b87579ba0 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -47,95 +47,149 @@ void compose_hr_gint(HContainer<double>& hr_gint)
     ModuleBase::timer::tick("Gint", "compose_hr_gint");
 }
 
-void compose_hr_gint(const std::vector<HContainer<double>>& hr_gint_part,
-                     HContainer<std::complex<double>>& hr_gint_full)
+template <typename T>
+void transfer_hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR)
 {
-    ModuleBase::TITLE("Gint", "compose_hr_gint");
-    ModuleBase::timer::tick("Gint", "compose_hr_gint");
-    for (int iap = 0; iap < hr_gint_full.size_atom_pairs(); iap++)
+    ModuleBase::TITLE("Gint", "transfer_hr_gint_to_hR");
+    ModuleBase::timer::tick("Gint", "transfer_hr_gint_to_hR");
+#ifdef __MPI
+    int size = 0;
+    MPI_Comm_size(MPI_COMM_WORLD, &size);
+    if (size == 1)
+    {
+        hR.add(hr_gint);
+    }
+    else
     {
-        auto* ap = &(hr_gint_full.get_atom_pair(iap));
-        const int iat1 = ap->get_atom_i();
-        const int iat2 = ap->get_atom_j();
-        if (iat1 <= iat2)
+        hamilt::transferSerials2Parallels(hr_gint, &hR);
+    }
+#else
+    hR.add(hr_gint);
+#endif
+    ModuleBase::timer::tick("Gint", "transfer_hr_gint_to_hR");
+}
+
+
+void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_tmp,
+                         hamilt::HContainer<std::complex<double>>* hR,
+                         const GintInfo& gint_info){
+    ModuleBase::TITLE("Gint_k", "transfer_pvpR");
+    ModuleBase::timer::tick("Gint_k", "transfer_pvpR");
+
+    int mg = hR->get_paraV()->get_global_row_size()/2;
+    int ng = hR->get_paraV()->get_global_col_size()/2;
+    int nb = hR->get_paraV()->get_block_size()/2;
+    const UnitCell* ucell_in = gint_info.get_ucell();
+#ifdef __MPI
+    int blacs_ctxt = hR->get_paraV()->blacs_ctxt;
+    std::vector<int> iat2iwt(ucell_in->nat);
+    for (int iat = 0; iat < ucell_in->nat; iat++) {
+        iat2iwt[iat] = ucell_in->get_iat2iwt()[iat]/2;
+    }
+    Parallel_Orbitals *pv = new Parallel_Orbitals();
+    pv->set(mg, ng, nb, blacs_ctxt);
+    pv->set_atomic_trace(iat2iwt.data(), ucell_in->nat, mg);
+    auto ijr_info = hR->get_ijr_info();
+
+    auto* hR_tmp = new hamilt::HContainer<std::complex<double>>(pv, nullptr, &ijr_info);
+
+    //select hRGint_tmp
+    std::vector<int> first = {0, 1, 1, 0};
+    std::vector<int> second= {3, 2, 2, 3};
+    //select position in the big matrix
+    std::vector<int> row_set = {0, 0, 1, 1};
+    std::vector<int> col_set = {0, 1, 0, 1};
+    //construct complex matrix
+    std::vector<int> clx_i = {1, 0, 0, -1};
+    std::vector<int> clx_j = {0, 1, -1, 0};
+    for (int is = 0; is < 4; is++){
+        if(!PARAM.globalv.domag && (is==1 || is==2)) continue;
+        hR_tmp->set_zero();
+        hamilt::HContainer<std::complex<double>>* hRGint_tmpCd = new hamilt::HContainer<std::complex<double>>(ucell_in->nat);
+        hRGint_tmpCd->insert_ijrs(&ijr_info, *ucell_in);
+        hRGint_tmpCd->allocate(nullptr, true);
+        hRGint_tmpCd->set_zero();
+        for (int iap = 0; iap < hRGint_tmpCd->size_atom_pairs(); iap++)
         {
-            hamilt::AtomPair<std::complex<double>>* upper_ap = ap;
-            hamilt::AtomPair<std::complex<double>>* lower_ap = hr_gint_full.find_pair(iat2, iat1);
-            const hamilt::AtomPair<double>* ap_nspin_0 = hr_gint_part[0].find_pair(iat1, iat2);
-            const hamilt::AtomPair<double>* ap_nspin_3 = hr_gint_part[3].find_pair(iat1, iat2);
-            for (int ir = 0; ir < upper_ap->get_R_size(); ir++)
+            auto* ap = &hRGint_tmpCd->get_atom_pair(iap);
+            const int iat1 = ap->get_atom_i();
+            const int iat2 = ap->get_atom_j();
+            if (iat1 <= iat2)
             {
-                const auto R_index = upper_ap->get_R_index(ir);
-                auto upper_mat = upper_ap->find_matrix(R_index);
-                auto mat_nspin_0 = ap_nspin_0->find_matrix(R_index);
-                auto mat_nspin_3 = ap_nspin_3->find_matrix(R_index);
-
-                // The row size and the col size of upper_matrix is double that of matrix_nspin_0
-                for (int irow = 0; irow < mat_nspin_0->get_row_size(); ++irow)
-                {
-                    for (int icol = 0; icol < mat_nspin_0->get_col_size(); ++icol)
+                hamilt::AtomPair<std::complex<double>>* upper_ap = ap;
+                hamilt::AtomPair<std::complex<double>>* lower_ap = hRGint_tmpCd->find_pair(iat2, iat1);
+                const hamilt::AtomPair<double>* ap_nspin1 = hRGint_tmp[first[is]].find_pair(iat1, iat2);
+                const hamilt::AtomPair<double>* ap_nspin2 = hRGint_tmp[second[is]].find_pair(iat1, iat2);
+                for (int ir = 0; ir < upper_ap->get_R_size(); ir++)
+                {   
+                    const auto R_index = upper_ap->get_R_index(ir);
+                    auto upper_mat = upper_ap->find_matrix(R_index);
+                    auto mat_nspin1 = ap_nspin1->find_matrix(R_index);
+                    auto mat_nspin2 = ap_nspin2->find_matrix(R_index);
+                    // The row size and the col size of upper_matrix is double that of matrix_nspin_0
+                    for (int irow = 0; irow < mat_nspin1->get_row_size(); ++irow)
                     {
-                        upper_mat->get_value(2*irow, 2*icol) = mat_nspin_0->get_value(irow, icol) + mat_nspin_3->get_value(irow, icol);
-                        upper_mat->get_value(2*irow+1, 2*icol+1) = mat_nspin_0->get_value(irow, icol) - mat_nspin_3->get_value(irow, icol);
+                        for (int icol = 0; icol < mat_nspin1->get_col_size(); ++icol)
+                        {
+                            upper_mat->get_value(irow, icol) = mat_nspin1->get_value(irow, icol) 
+                            + std::complex<double>(clx_i[is], clx_j[is]) * mat_nspin2->get_value(irow, icol);
+                        }
                     }
-                }
-
-                if (PARAM.globalv.domag)
-                {
-                    const hamilt::AtomPair<double>* ap_nspin_1 = hr_gint_part[1].find_pair(iat1, iat2);
-                    const hamilt::AtomPair<double>* ap_nspin_2 = hr_gint_part[2].find_pair(iat1, iat2);
-                    const auto mat_nspin_1 = ap_nspin_1->find_matrix(R_index);
-                    const auto mat_nspin_2 = ap_nspin_2->find_matrix(R_index);
-                    for (int irow = 0; irow < mat_nspin_1->get_row_size(); ++irow)
+                    //fill the lower triangle matrix
+                    //When is=0 or 3, the real part does not need conjugation; 
+                    //when is=1 or 2, the small matrix is not Hermitian, so conjugation is not needed
+                    if (iat1 < iat2)
                     {
-                        for (int icol = 0; icol < mat_nspin_1->get_col_size(); ++icol)
+                        auto lower_mat = lower_ap->find_matrix(-R_index);
+                        for (int irow = 0; irow < upper_mat->get_row_size(); ++irow)
                         {
-                            upper_mat->get_value(2*irow, 2*icol+1) = mat_nspin_1->get_value(irow, icol) +  std::complex<double>(0.0, 1.0) * mat_nspin_2->get_value(irow, icol);
-                            upper_mat->get_value(2*irow+1, 2*icol) = mat_nspin_1->get_value(irow, icol) -  std::complex<double>(0.0, 1.0) * mat_nspin_2->get_value(irow, icol);
+                            for (int icol = 0; icol < upper_mat->get_col_size(); ++icol)
+                            {
+                                lower_mat->get_value(icol, irow) = upper_mat->get_value(irow, icol);
+                            }
                         }
                     }
+
                 }
+            }
+        }
 
-                // fill the lower triangle matrix
-                if (iat1 < iat2)
+        // transfer hRGint_tmpCd to parallel hR_tmp
+        hamilt::transferSerials2Parallels( *hRGint_tmpCd, hR_tmp);
+        // merge hR_tmp to hR
+        for (int iap = 0; iap < hR->size_atom_pairs(); iap++)
+        {
+            auto* ap = &hR->get_atom_pair(iap);
+            const int iat1 = ap->get_atom_i();
+            const int iat2 = ap->get_atom_j();
+            auto* ap_nspin = hR_tmp ->find_pair(iat1, iat2);
+            for (int ir = 0; ir < ap->get_R_size(); ir++)
+            {   
+                const auto R_index = ap->get_R_index(ir);
+                auto upper_mat = ap->find_matrix(R_index);
+                auto mat_nspin = ap_nspin->find_matrix(R_index);
+                // The row size and the col size of upper_matrix is double that of matrix_nspin_0
+                for (int irow = 0; irow < mat_nspin->get_row_size(); ++irow)
                 {
-                    auto lower_mat = lower_ap->find_matrix(-R_index);
-                    for (int irow = 0; irow < upper_mat->get_row_size(); ++irow)
+                    for (int icol = 0; icol < mat_nspin->get_col_size(); ++icol)
                     {
-                        for (int icol = 0; icol < upper_mat->get_col_size(); ++icol)
-                        {
-                            lower_mat->get_value(icol, irow) = conj(upper_mat->get_value(irow, icol));
-                        }
+                        upper_mat->get_value(2*irow+row_set[is], 2*icol+col_set[is]) = 
+                        mat_nspin->get_value(irow, icol);
                     }
                 }
             }
         }
-    }
-    ModuleBase::timer::tick("Gint", "compose_hr_gint");
-}
-
-template <typename T>
-void transfer_hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR)
-{
-    ModuleBase::TITLE("Gint", "transfer_hr_gint_to_hR");
-    ModuleBase::timer::tick("Gint", "transfer_hr_gint_to_hR");
-#ifdef __MPI
-    int size = 0;
-    MPI_Comm_size(MPI_COMM_WORLD, &size);
-    if (size == 1)
-    {
-        hR.add(hr_gint);
-    }
-    else
-    {
-        hamilt::transferSerials2Parallels(hr_gint, &hR);
+        delete hRGint_tmpCd;
     }
 #else
-    hR.add(hr_gint);
+
 #endif
-    ModuleBase::timer::tick("Gint", "transfer_hr_gint_to_hR");
+    ModuleBase::timer::tick("Gint_k", "transfer_pvpR");
+    return;
 }
 
+
+
 // gint_info should not have been a parameter, but it was added to initialize dm_gint_full
 // In the future, we might try to remove the gint_info parameter
 template<typename T>
diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.h b/source/source_lcao/module_gint/temp_gint/gint_common.h
index 17a324df2b..a03c7307db 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.h
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.h
@@ -6,12 +6,14 @@ namespace ModuleGint
 {
     // fill the lower triangle matrix with the upper triangle matrix
     void compose_hr_gint(HContainer<double>& hr_gint);
-    // for nspin=4 case
-    void compose_hr_gint(const std::vector<HContainer<double>>& hr_gint_part,
-                         HContainer<std::complex<double>>& hr_gint_full);
+    
 
     template <typename T>
     void transfer_hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR);
+    // for nspin=4 case
+    void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_tmp,
+                         hamilt::HContainer<std::complex<double>>* hR,
+                         const GintInfo& gint_info);
 
     template<typename T>
     void transfer_dm_2d_to_gint(
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp
index d5880600b0..5b4c45e5db 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.cpp
@@ -14,8 +14,7 @@ void Gint_vl_metagga_nspin4::cal_gint()
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
     init_hr_gint_();
     cal_hr_gint_();
-    compose_hr_gint(hr_gint_part_, hr_gint_full_);
-    transfer_hr_gint_to_hR(hr_gint_full_, *hR_);
+    merge_hr_part_to_hR(hr_gint_part_, hR_, *gint_info_);
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
 }
 
@@ -26,8 +25,6 @@ void Gint_vl_metagga_nspin4::init_hr_gint_()
     {
         hr_gint_part_[i] = gint_info_->get_hr<double>();
     }
-    const int npol = 2;
-    hr_gint_full_ = gint_info_->get_hr<std::complex<double>>(npol);
 }
 
 void Gint_vl_metagga_nspin4::cal_hr_gint_()
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h
index 12722fef21..138cb1a277 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h
+++ b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4.h
@@ -37,7 +37,6 @@ class Gint_vl_metagga_nspin4 : public Gint
     const int nspin_ = 4;
 
     std::vector<HContainer<double>> hr_gint_part_;
-    HContainer<std::complex<double>> hr_gint_full_;
 };
 
 }
\ No newline at end of file
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4_gpu.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4_gpu.cpp
index 9adc4cb137..ec8b940710 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4_gpu.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4_gpu.cpp
@@ -13,8 +13,7 @@ void Gint_vl_metagga_nspin4_gpu::cal_gint()
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
     init_hr_gint_();
     cal_hr_gint_();
-    compose_hr_gint(hr_gint_part_, hr_gint_full_);
-    transfer_hr_gint_to_hR(hr_gint_full_, *hR_);
+    merge_hr_part_to_hR(hr_gint_part_, hR_, *gint_info_);
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
 }
 
@@ -25,8 +24,6 @@ void Gint_vl_metagga_nspin4_gpu::init_hr_gint_()
     {
         hr_gint_part_[i] = gint_info_->get_hr<double>();
     }
-    const int npol = 2;
-    hr_gint_full_ = gint_info_->get_hr<std::complex<double>>(npol);
 }
 
 void Gint_vl_metagga_nspin4_gpu::transfer_cpu_to_gpu_()
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4_gpu.h b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4_gpu.h
index fd967a63ec..c5f6f7c729 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4_gpu.h
+++ b/source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4_gpu.h
@@ -42,7 +42,6 @@ class Gint_vl_metagga_nspin4_gpu : public Gint
     const int nspin_ = 4;
 
     std::vector<HContainer<double>> hr_gint_part_;
-    HContainer<std::complex<double>> hr_gint_full_;
     
     std::vector<CudaMemWrapper<double>> vr_eff_d_;
     std::vector<CudaMemWrapper<double>> vofk_d_;
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp
index 56aca5edeb..14350eb218 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.cpp
@@ -13,8 +13,7 @@ void Gint_vl_nspin4::cal_gint()
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
     init_hr_gint_();
     cal_hr_gint_();
-    compose_hr_gint(hr_gint_part_, hr_gint_full_);
-    transfer_hr_gint_to_hR(hr_gint_full_, *hR_);
+    merge_hr_part_to_hR(hr_gint_part_, hR_, *gint_info_);
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
 }
 
@@ -25,8 +24,6 @@ void Gint_vl_nspin4::init_hr_gint_()
     {
         hr_gint_part_[i] = gint_info_->get_hr<double>();
     }
-    const int npol = 2;
-    hr_gint_full_ = gint_info_->get_hr<std::complex<double>>(npol);
 }
 
 void Gint_vl_nspin4::cal_hr_gint_()
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.h b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.h
index eed9827242..97aa47ca58 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.h
+++ b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4.h
@@ -39,7 +39,6 @@ class Gint_vl_nspin4 : public Gint
     const int nspin_ = 4;
 
     std::vector<HContainer<double>> hr_gint_part_;
-    HContainer<std::complex<double>> hr_gint_full_;
 };
 
 } // namespace ModuleGint
\ No newline at end of file
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.cpp
index c070258db5..fa42ee3eb7 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.cpp
@@ -13,8 +13,7 @@ void Gint_vl_nspin4_gpu::cal_gint()
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
     init_hr_gint_();
     cal_hr_gint_();
-    compose_hr_gint(hr_gint_part_, hr_gint_full_);
-    transfer_hr_gint_to_hR(hr_gint_full_, *hR_);
+    merge_hr_part_to_hR(hr_gint_part_, *hR_, *gint_info_);
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
 }
 
@@ -25,8 +24,6 @@ void Gint_vl_nspin4_gpu::init_hr_gint_()
     {
         hr_gint_part_[i] = gint_info_->get_hr<double>();
     }
-    const int npol = 2;
-    hr_gint_full_ = gint_info_->get_hr<std::complex<double>>(npol);
 }
 
 void Gint_vl_nspin4_gpu::transfer_cpu_to_gpu_()
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.h b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.h
index 81215b33ac..6d17a9a1bb 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.h
+++ b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.h
@@ -44,7 +44,6 @@ class Gint_vl_nspin4_gpu : public Gint
     const int nspin_ = 4;
 
     std::vector<HContainer<double>> hr_gint_part_;
-    HContainer<std::complex<double>> hr_gint_full_;
     
     std::vector<CudaMemWrapper<double>> vr_eff_d_;
     std::vector<CudaMemWrapper<double>> hr_gint_part_d_;

From b822832d2c00853c278a8c5e83826003f26469b1 Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Tue, 16 Sep 2025 12:04:10 +0800
Subject: [PATCH 05/12] add serial code

---
 .../module_gint/temp_gint/gint_common.cpp     | 26 +++++++++++--------
 .../temp_gint/gint_vl_nspin4_gpu.cpp          |  2 +-
 2 files changed, 16 insertions(+), 12 deletions(-)

diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index 5b87579ba0..d15a8f7e5e 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -80,6 +80,7 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
     int ng = hR->get_paraV()->get_global_col_size()/2;
     int nb = hR->get_paraV()->get_block_size()/2;
     const UnitCell* ucell_in = gint_info.get_ucell();
+    auto ijr_info = hR->get_ijr_info();
 #ifdef __MPI
     int blacs_ctxt = hR->get_paraV()->blacs_ctxt;
     std::vector<int> iat2iwt(ucell_in->nat);
@@ -89,10 +90,9 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
     Parallel_Orbitals *pv = new Parallel_Orbitals();
     pv->set(mg, ng, nb, blacs_ctxt);
     pv->set_atomic_trace(iat2iwt.data(), ucell_in->nat, mg);
-    auto ijr_info = hR->get_ijr_info();
-
     auto* hR_tmp = new hamilt::HContainer<std::complex<double>>(pv, nullptr, &ijr_info);
-
+    hR_tmp->set_zero();
+#endif
     //select hRGint_tmp
     std::vector<int> first = {0, 1, 1, 0};
     std::vector<int> second= {3, 2, 2, 3};
@@ -104,7 +104,6 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
     std::vector<int> clx_j = {0, 1, -1, 0};
     for (int is = 0; is < 4; is++){
         if(!PARAM.globalv.domag && (is==1 || is==2)) continue;
-        hR_tmp->set_zero();
         hamilt::HContainer<std::complex<double>>* hRGint_tmpCd = new hamilt::HContainer<std::complex<double>>(ucell_in->nat);
         hRGint_tmpCd->insert_ijrs(&ijr_info, *ucell_in);
         hRGint_tmpCd->allocate(nullptr, true);
@@ -153,9 +152,12 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
                 }
             }
         }
-
+#ifdef __MPI
         // transfer hRGint_tmpCd to parallel hR_tmp
         hamilt::transferSerials2Parallels( *hRGint_tmpCd, hR_tmp);
+#else
+        auto* hR_tmp = hRGint_tmpCd;
+#endif
         // merge hR_tmp to hR
         for (int iap = 0; iap < hR->size_atom_pairs(); iap++)
         {
@@ -181,9 +183,6 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
         }
         delete hRGint_tmpCd;
     }
-#else
-
-#endif
     ModuleBase::timer::tick("Gint_k", "transfer_pvpR");
     return;
 }
@@ -216,13 +215,14 @@ void transfer_dm_2d_to_gint(
         }
     } else  // NSPIN=4 case
     {
-#ifdef __MPI
+
         // is=0:↑↑, 1:↑↓, 2:↓↑, 3:↓↓
         const int row_set[4] = {0, 0, 1, 1};
         const int col_set[4] = {0, 1, 0, 1};
         int mg = dm[0]->get_paraV()->get_global_row_size()/2;
         int ng = dm[0]->get_paraV()->get_global_col_size()/2;
         int nb = dm[0]->get_paraV()->get_block_size()/2;
+#ifdef __MPI
         int blacs_ctxt = dm[0]->get_paraV()->blacs_ctxt;
         const UnitCell* ucell = gint_info.get_ucell();
         std::vector<int> iat2iwt(ucell->nat);
@@ -234,6 +234,7 @@ void transfer_dm_2d_to_gint(
         pv->set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
         auto ijr_info = dm[0]->get_ijr_info();
         HContainer<T>* dm2d_tmp = new hamilt::HContainer<T>(pv, nullptr, &ijr_info);
+#endif
          for (int is = 0; is < 4; is++){
             for (int iap = 0; iap < dm[0]->size_atom_pairs(); ++iap) {
                 auto& ap = dm[0]->get_atom_pair(iap);
@@ -252,11 +253,14 @@ void transfer_dm_2d_to_gint(
                     }
                 }
             }
+#ifdef __MPI
             hamilt::transferParallels2Serials( *dm2d_tmp, &dm_gint[is]);
-        }
 #else
-        //HContainer<T>& dm_full = *(dm[0]);
+            dm_gint[is].set_zero();
+            dm_gint[is].add(*dm2d_tmp);
 #endif
+        }
+
     }
     ModuleBase::timer::tick("Gint", "transfer_dm_2d_to_gint");
 }
diff --git a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.cpp b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.cpp
index fa42ee3eb7..4f9b86c0b4 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_vl_nspin4_gpu.cpp
@@ -13,7 +13,7 @@ void Gint_vl_nspin4_gpu::cal_gint()
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
     init_hr_gint_();
     cal_hr_gint_();
-    merge_hr_part_to_hR(hr_gint_part_, *hR_, *gint_info_);
+    merge_hr_part_to_hR(hr_gint_part_, hR_, *gint_info_);
     ModuleBase::timer::tick("Gint", "cal_gint_vl");
 }
 

From 6353cf4bafb5fa494a145071727cbf6f00192057 Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Tue, 16 Sep 2025 12:22:31 +0800
Subject: [PATCH 06/12] fix bug

---
 source/source_lcao/module_gint/temp_gint/gint_common.cpp | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index d15a8f7e5e..b4b030def0 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -222,9 +222,10 @@ void transfer_dm_2d_to_gint(
         int mg = dm[0]->get_paraV()->get_global_row_size()/2;
         int ng = dm[0]->get_paraV()->get_global_col_size()/2;
         int nb = dm[0]->get_paraV()->get_block_size()/2;
+        const UnitCell* ucell = gint_info.get_ucell();
+        auto ijr_info = dm[0]->get_ijr_info();
 #ifdef __MPI
         int blacs_ctxt = dm[0]->get_paraV()->blacs_ctxt;
-        const UnitCell* ucell = gint_info.get_ucell();
         std::vector<int> iat2iwt(ucell->nat);
         for (int iat = 0; iat < ucell->nat; iat++) {
             iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
@@ -232,8 +233,11 @@ void transfer_dm_2d_to_gint(
         Parallel_Orbitals *pv = new Parallel_Orbitals();
         pv->set(mg, ng, nb, blacs_ctxt);
         pv->set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
-        auto ijr_info = dm[0]->get_ijr_info();
         HContainer<T>* dm2d_tmp = new hamilt::HContainer<T>(pv, nullptr, &ijr_info);
+#else
+        dm2d_tmp = new hamilt::HContainer<double>(ucell->nat);
+        dm2d_tmp -> insert_ijrs(gint_info.get_ijr_info(), *ucell);
+        dm2d_tmp -> allocate(nullptr, true);
 #endif
          for (int is = 0; is < 4; is++){
             for (int iap = 0; iap < dm[0]->size_atom_pairs(); ++iap) {

From 6dd0e6dc4551163b6b6311ca38d7d5209c57a03a Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Tue, 16 Sep 2025 12:31:47 +0800
Subject: [PATCH 07/12] fix a not declare bug

---
 source/source_lcao/module_gint/temp_gint/gint_common.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index b4b030def0..4db42590fc 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -235,7 +235,7 @@ void transfer_dm_2d_to_gint(
         pv->set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
         HContainer<T>* dm2d_tmp = new hamilt::HContainer<T>(pv, nullptr, &ijr_info);
 #else
-        dm2d_tmp = new hamilt::HContainer<double>(ucell->nat);
+        auto* dm2d_tmp = new hamilt::HContainer<double>(ucell->nat);
         dm2d_tmp -> insert_ijrs(gint_info.get_ijr_info(), *ucell);
         dm2d_tmp -> allocate(nullptr, true);
 #endif

From a2f7ea74943138c82be7b1390496fb00fb42dc75 Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Tue, 16 Sep 2025 12:50:46 +0800
Subject: [PATCH 08/12] fix serial bug

---
 source/source_lcao/module_gint/gint_old.cpp   | 20 +++++++++++++++----
 .../module_gint/temp_gint/gint_common.cpp     |  4 ++--
 2 files changed, 18 insertions(+), 6 deletions(-)

diff --git a/source/source_lcao/module_gint/gint_old.cpp b/source/source_lcao/module_gint/gint_old.cpp
index 4c0f11c12a..294d8eb289 100644
--- a/source/source_lcao/module_gint/gint_old.cpp
+++ b/source/source_lcao/module_gint/gint_old.cpp
@@ -252,13 +252,15 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
         }
     } else // NSPIN=4 case
     {
-#ifdef __MPI
+
         // is=0:↑↑, 1:↑↓, 2:↓↑, 3:↓↓
         const int row_set[4] = {0, 0, 1, 1};
         const int col_set[4] = {0, 1, 0, 1};
         int mg = DM2D[0]->get_paraV()->get_global_row_size()/2;
         int ng = DM2D[0]->get_paraV()->get_global_col_size()/2;
         int nb = DM2D[0]->get_paraV()->get_block_size()/2;
+        auto ijr_info = DM2D[0]->get_ijr_info();
+#ifdef __MPI
         int blacs_ctxt = DM2D[0]->get_paraV()->blacs_ctxt;
         std::vector<int> iat2iwt(ucell->nat);
         for (int iat = 0; iat < ucell->nat; iat++) {
@@ -267,8 +269,15 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
         Parallel_Orbitals *pv = new Parallel_Orbitals();
         pv->set(mg, ng, nb, blacs_ctxt);
         pv->set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
-        auto ijr_info = DM2D[0]->get_ijr_info();
         this-> dm2d_tmp = new hamilt::HContainer<double>(pv, nullptr, &ijr_info);
+#else
+        if (this->dm2d_tmp != nullptr) {
+            delete this->dm2d_tmp;
+        }
+        this-> dm2d_tmp = new hamilt::HContainer<double>(*this->hRGint);
+        this-> dm2d_tmp -> insert_ijrs(this->gridt->get_ijr_info(), *(this->ucell));
+        this-> dm2d_tmp -> allocate(nullptr, true);
+#endif
         ModuleBase::Memory::record("Gint::dm2d_tmp", this->dm2d_tmp->get_memory_size());
         for (int is = 0; is < 4; is++){
             for (int iap = 0; iap < DM2D[0]->size_atom_pairs(); ++iap) {
@@ -288,11 +297,14 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
                     }
                 }
             }
+#ifdef __MPI
             hamilt::transferParallels2Serials( *(this->dm2d_tmp), this->DMRGint[is]);
-        }
 #else
-        //this->DMRGint_full = DM2D[0];
+            this->DMRGint[is]->set_zero();
+            this->DMRGint[is]->add(*(this->dm2d_tmp));
 #endif
+        }
+
     }
     ModuleBase::timer::tick("Gint", "transfer_DMR");
 }
\ No newline at end of file
diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index a2ff02be0c..d6863e9efc 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -235,8 +235,8 @@ void transfer_dm_2d_to_gint(
         pv->set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
         HContainer<T>* dm2d_tmp = new hamilt::HContainer<T>(pv, nullptr, &ijr_info);
 #else
-        auto* dm2d_tmp = new hamilt::HContainer<double>(ucell->nat);
-        dm2d_tmp -> insert_ijrs(gint_info.get_ijr_info(), *ucell);
+        auto* dm2d_tmp = new hamilt::HContainer<T>(ucell->nat);
+        dm2d_tmp -> insert_ijrs(&ijr_info, *ucell);
         dm2d_tmp -> allocate(nullptr, true);
 #endif
          for (int is = 0; is < 4; is++){

From 57a3d2a6565f76a6187b660fa7630c7719303835 Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Wed, 24 Sep 2025 11:20:27 +0800
Subject: [PATCH 09/12] Fix the issue of not resetting to zero in the loop

---
 .../module_gint/temp_gint/gint_common.cpp      | 18 +++++++++++-------
 .../module_gint/temp_gint/gint_info.h          |  1 +
 2 files changed, 12 insertions(+), 7 deletions(-)

diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index d6863e9efc..7b8b860d94 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -76,11 +76,13 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
     ModuleBase::TITLE("Gint_k", "transfer_pvpR");
     ModuleBase::timer::tick("Gint_k", "transfer_pvpR");
 
+    const UnitCell* ucell_in = gint_info.get_ucell();
     int mg = hR->get_paraV()->get_global_row_size()/2;
     int ng = hR->get_paraV()->get_global_col_size()/2;
     int nb = hR->get_paraV()->get_block_size()/2;
-    const UnitCell* ucell_in = gint_info.get_ucell();
-    auto ijr_info = hR->get_ijr_info();
+    hamilt::HContainer<std::complex<double>>* hR_tmp;
+
+
 #ifdef __MPI
     int blacs_ctxt = hR->get_paraV()->blacs_ctxt;
     std::vector<int> iat2iwt(ucell_in->nat);
@@ -90,9 +92,10 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
     Parallel_Orbitals *pv = new Parallel_Orbitals();
     pv->set(mg, ng, nb, blacs_ctxt);
     pv->set_atomic_trace(iat2iwt.data(), ucell_in->nat, mg);
-    auto* hR_tmp = new hamilt::HContainer<std::complex<double>>(pv, nullptr, &ijr_info);
-    hR_tmp->set_zero();
+    auto ijr_info = hR->get_ijr_info();
+    hR_tmp = new hamilt::HContainer<std::complex<double>>(pv, nullptr, &ijr_info);
 #endif
+
     //select hRGint_tmp
     std::vector<int> first = {0, 1, 1, 0};
     std::vector<int> second= {3, 2, 2, 3};
@@ -104,8 +107,9 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
     std::vector<int> clx_j = {0, 1, -1, 0};
     for (int is = 0; is < 4; is++){
         if(!PARAM.globalv.domag && (is==1 || is==2)) continue;
+        hR_tmp->set_zero();
         hamilt::HContainer<std::complex<double>>* hRGint_tmpCd = new hamilt::HContainer<std::complex<double>>(ucell_in->nat);
-        hRGint_tmpCd->insert_ijrs(&ijr_info, *ucell_in);
+        hRGint_tmpCd->insert_ijrs( &(gint_info.get_ijr_info()), *(ucell_in));
         hRGint_tmpCd->allocate(nullptr, true);
         hRGint_tmpCd->set_zero();
         for (int iap = 0; iap < hRGint_tmpCd->size_atom_pairs(); iap++)
@@ -152,11 +156,11 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
                 }
             }
         }
-#ifdef __MPI
         // transfer hRGint_tmpCd to parallel hR_tmp
+#ifdef __MPI
         hamilt::transferSerials2Parallels( *hRGint_tmpCd, hR_tmp);
 #else
-        auto* hR_tmp = hRGint_tmpCd;
+        hR_tmp = hRGint_tmpCd;
 #endif
         // merge hR_tmp to hR
         for (int iap = 0; iap < hR->size_atom_pairs(); iap++)
diff --git a/source/source_lcao/module_gint/temp_gint/gint_info.h b/source/source_lcao/module_gint/temp_gint/gint_info.h
index 356a62127e..0f311c1bcc 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_info.h
+++ b/source/source_lcao/module_gint/temp_gint/gint_info.h
@@ -39,6 +39,7 @@ class GintInfo
     int get_lgd() const { return lgd_; }
     int get_nat() const { return ucell_->nat; }        // return the number of atoms in the unitcell
     const UnitCell* get_ucell() const { return ucell_; }
+    const std::vector<int>& get_ijr_info() const {return ijr_info_;}
     int get_local_mgrid_num() const { return localcell_info_->get_mgrids_num(); }
     double get_mgrid_volume() const { return meshgrid_info_->get_volume(); }
 

From f8e85bd3c5604dee54ae6e02b663a4ddf3855de4 Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Wed, 24 Sep 2025 11:40:56 +0800
Subject: [PATCH 10/12] resolve confilct

---
 source/source_lcao/module_gint/gint_old.cpp              | 1 -
 source/source_lcao/module_gint/temp_gint/gint_common.cpp | 1 -
 2 files changed, 2 deletions(-)

diff --git a/source/source_lcao/module_gint/gint_old.cpp b/source/source_lcao/module_gint/gint_old.cpp
index fdcf4df5df..81c12e6d8f 100644
--- a/source/source_lcao/module_gint/gint_old.cpp
+++ b/source/source_lcao/module_gint/gint_old.cpp
@@ -269,7 +269,6 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
         Parallel_Orbitals pv{};
         pv.set(mg, ng, nb, blacs_ctxt);
         pv.set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
-        auto ijr_info = DM2D[0]->get_ijr_info();
         this-> dm2d_tmp = new hamilt::HContainer<double>(&pv, nullptr, &ijr_info);
 #else
         if (this->dm2d_tmp != nullptr) {
diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index cc7e6ec60d..59130286e8 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -237,7 +237,6 @@ void transfer_dm_2d_to_gint(
         Parallel_Orbitals pv{};
         pv.set(mg, ng, nb, blacs_ctxt);
         pv.set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
-        auto ijr_info = dm[0]->get_ijr_info();
         HContainer<T> dm2d_tmp(&pv, nullptr, &ijr_info);
 #else
         auto* dm2d_tmp = new hamilt::HContainer<T>(ucell->nat);

From d6d800657d291a51b5ac9a40d47a034268a215e7 Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Wed, 24 Sep 2025 12:08:30 +0800
Subject: [PATCH 11/12] resolve confilct

---
 source/source_lcao/module_gint/temp_gint/gint_common.cpp | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index 59130286e8..a05b9104e8 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -250,7 +250,11 @@ void transfer_dm_2d_to_gint(
                 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);
+#ifdef __MPI
                     T* matrix_out = dm2d_tmp.find_matrix(iat1, iat2, r_index)->get_pointer();
+#else
+                    T* matrix_out = dm2d_tmp->find_matrix(iat1, iat2, r_index)->get_pointer();
+#endif
                     T* matrix_in = ap.get_pointer(ir);
                     for (int irow = 0; irow < ap.get_row_size()/2; irow ++) {
                         for (int icol = 0; icol < ap.get_col_size()/2; icol ++) {

From 9f7febc85dbb261c6dbd3be7b80a177eeaaf9e8c Mon Sep 17 00:00:00 2001
From: hn <3022939753@qq.com>
Date: Sun, 28 Sep 2025 01:52:40 +0800
Subject: [PATCH 12/12] Change the names to comply with the conventions

---
 source/source_estate/elecstate_lcao.cpp       |   6 +-
 source/source_lcao/module_gint/gint.h         |  10 +-
 .../module_gint/gint_force_cpu_interface.cpp  |  10 +-
 .../module_gint/gint_gpu_interface.cpp        |   6 +-
 .../source_lcao/module_gint/gint_k_pvpr.cpp   |   8 +-
 source/source_lcao/module_gint/gint_old.cpp   | 118 +++++++++---------
 .../module_gint/gint_rho_cpu_interface.cpp    |   8 +-
 .../module_gint/gint_vl_cpu_interface.cpp     |   4 +-
 .../module_gint/grid_technique.cpp            |   8 +-
 .../module_gint/temp_gint/gint_common.cpp     |   8 +-
 .../module_gint/temp_gint/gint_common.h       |   2 +-
 .../source_lcao/module_lr/utils/gint_move.hpp |  12 +-
 12 files changed, 97 insertions(+), 103 deletions(-)

diff --git a/source/source_estate/elecstate_lcao.cpp b/source/source_estate/elecstate_lcao.cpp
index 0a02774687..7eaef537b0 100644
--- a/source/source_estate/elecstate_lcao.cpp
+++ b/source/source_estate/elecstate_lcao.cpp
@@ -35,7 +35,7 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d
 
     ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
 #ifdef __OLD_GINT
-    this->gint_k->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
+    this->gint_k->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer dm2d to DM_grid in gint
     Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
     this->gint_k->cal_gint(&inout);
 #else
@@ -72,7 +72,7 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
     ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
 
 #ifdef __OLD_GINT 
-    this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
+    this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer dm2d to DM_grid in gint
     Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
     this->gint_gamma->cal_gint(&inout);
 #else
@@ -140,7 +140,7 @@ void ElecStateLCAO<double>::dmToRho(std::vector<double*> pexsi_DM, std::vector<d
 
     ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
 #ifdef __OLD_GINT
-    this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
+    this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer dm2d to DM_grid in gint
     Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
     this->gint_gamma->cal_gint(&inout);
 #else
diff --git a/source/source_lcao/module_gint/gint.h b/source/source_lcao/module_gint/gint.h
index 9810b913f2..3c447b7e4f 100644
--- a/source/source_lcao/module_gint/gint.h
+++ b/source/source_lcao/module_gint/gint.h
@@ -26,7 +26,7 @@ class Gint {
 
     hamilt::HContainer<double>* get_hRGint() const { return hRGint; }
 
-    std::vector<hamilt::HContainer<double>*> get_DMRGint() const { return DMRGint; }
+    std::vector<hamilt::HContainer<double>*> get_DMRGint() const { return dmr_gint; }
 
     int get_ncxyz() const { return ncxyz; }
 
@@ -58,14 +58,14 @@ class Gint {
     void initialize_pvpR(const UnitCell& unitcell, const Grid_Driver* gd, const int& nspin);
 
     /**
-     * @brief resize DMRGint to nspin and reallocate the memory
+     * @brief resize dmr_gint to nspin and reallocate the memory
      */
     void reset_DMRGint(const int& nspin);
 
     /**
      * @brief transfer DMR (2D para) to DMR (Grid para) in elecstate_lcao.cpp
      */
-    void transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D);
+    void transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> dm2d);
 
     const Grid_Technique* gridt = nullptr;
     const UnitCell* ucell;
@@ -256,13 +256,13 @@ class Gint {
     hamilt::HContainer<double>* hRGint = nullptr; 
 
     //! size of vec is 4, only used when nspin = 4
-    std::vector<hamilt::HContainer<double>*> hRGint_tmp; 
+    std::vector<hamilt::HContainer<double>*> hr_gint_tmp; 
 
     //! stores Hamiltonian in sparse format
     hamilt::HContainer<std::complex<double>>* hRGintCd = nullptr; 
 
     //! stores DMR in sparse format
-    std::vector<hamilt::HContainer<double>*> DMRGint; 
+    std::vector<hamilt::HContainer<double>*> dmr_gint; 
 
     //! tmp tools used in transfer_DM2DtoGrid 
     hamilt::HContainer<double>* dm2d_tmp = nullptr;
diff --git a/source/source_lcao/module_gint/gint_force_cpu_interface.cpp b/source/source_lcao/module_gint/gint_force_cpu_interface.cpp
index e3b6a30077..f4f346783d 100644
--- a/source/source_lcao/module_gint/gint_force_cpu_interface.cpp
+++ b/source/source_lcao/module_gint/gint_force_cpu_interface.cpp
@@ -82,7 +82,7 @@ void Gint::gint_kernel_force(Gint_inout* inout) {
                 cal_flag.get_ptr_2D(),
                 psir_vlbr3.get_ptr_2D(), 
                 psir_vlbr3_DM.get_ptr_2D(), 
-                this->DMRGint[inout->ispin], 
+                this->dmr_gint[inout->ispin], 
                 false);
 
         if(inout->isforce)
@@ -230,19 +230,19 @@ void Gint::gint_kernel_force_meta(Gint_inout* inout) {
 	//calculating g_mu(r) = sum_nu rho_mu,nu f_nu(r)
         Gint_Tools::mult_psi_DMR(*this->gridt, this->bxyz, LD_pool, grid_index, 
             na_grid, block_index.data(), block_size.data(), cal_flag.get_ptr_2D(),
-            psir_vlbr3.get_ptr_2D(), psir_vlbr3_DM.get_ptr_2D(), this->DMRGint[inout->ispin], false);
+            psir_vlbr3.get_ptr_2D(), psir_vlbr3_DM.get_ptr_2D(), this->dmr_gint[inout->ispin], false);
 
         Gint_Tools::mult_psi_DMR(*this->gridt, this->bxyz, LD_pool, grid_index, 
             na_grid, block_index.data(), block_size.data(), cal_flag.get_ptr_2D(),
-            dpsir_x_vlbr3.get_ptr_2D(), dpsirx_v_DM.get_ptr_2D(), this->DMRGint[inout->ispin], false);
+            dpsir_x_vlbr3.get_ptr_2D(), dpsirx_v_DM.get_ptr_2D(), this->dmr_gint[inout->ispin], false);
 
         Gint_Tools::mult_psi_DMR(*this->gridt, this->bxyz, LD_pool, grid_index,
             na_grid, block_index.data(), block_size.data(), cal_flag.get_ptr_2D(),
-            dpsir_y_vlbr3.get_ptr_2D(), dpsiry_v_DM.get_ptr_2D(), this->DMRGint[inout->ispin], false);
+            dpsir_y_vlbr3.get_ptr_2D(), dpsiry_v_DM.get_ptr_2D(), this->dmr_gint[inout->ispin], false);
 
         Gint_Tools::mult_psi_DMR(*this->gridt, this->bxyz, LD_pool, grid_index, 
             na_grid, block_index.data(), block_size.data(), cal_flag.get_ptr_2D(),
-            dpsir_z_vlbr3.get_ptr_2D(), dpsirz_v_DM.get_ptr_2D(), this->DMRGint[inout->ispin], false);
+            dpsir_z_vlbr3.get_ptr_2D(), dpsirz_v_DM.get_ptr_2D(), this->dmr_gint[inout->ispin], false);
 
         if(inout->isforce)
         {
diff --git a/source/source_lcao/module_gint/gint_gpu_interface.cpp b/source/source_lcao/module_gint/gint_gpu_interface.cpp
index f033722ecf..8e8e362f23 100644
--- a/source/source_lcao/module_gint/gint_gpu_interface.cpp
+++ b/source/source_lcao/module_gint/gint_gpu_interface.cpp
@@ -18,7 +18,7 @@ void Gint::gpu_vlocal_interface(Gint_inout* inout) {
         ylmcoef[i] = ModuleBase::Ylm::ylmcoef[i];
     }
 
-    hamilt::HContainer<double>* hRGint_kernel = PARAM.inp.nspin != 4 ? this->hRGint : this->hRGint_tmp[inout->ispin];
+    hamilt::HContainer<double>* hRGint_kernel = PARAM.inp.nspin != 4 ? this->hRGint : this->hr_gint_tmp[inout->ispin];
     GintKernel::gint_vl_gpu(hRGint_kernel,
                             inout->vl,
                             ylmcoef,
@@ -45,7 +45,7 @@ void Gint::gpu_rho_interface(Gint_inout* inout) {
     int nrxx = this->gridt->ncx * this->gridt->ncy * this->nplane;
     for (int is = 0; is < PARAM.inp.nspin; ++is) {
         ModuleBase::GlobalFunc::ZEROS(inout->rho[is], nrxx);
-        GintKernel::gint_rho_gpu(this->DMRGint[is],
+        GintKernel::gint_rho_gpu(this->dmr_gint[is],
                                        ylmcoef,
                                        dr,
                                        this->gridt->rcuts.data(),
@@ -76,7 +76,7 @@ void Gint::gpu_force_interface(Gint_inout* inout) {
     if (isforce || isstress) {
         std::vector<double> force(nat * 3, 0.0);
         std::vector<double> stress(6, 0.0);
-        GintKernel::gint_fvl_gpu(this->DMRGint[inout->ispin],
+        GintKernel::gint_fvl_gpu(this->dmr_gint[inout->ispin],
                                        inout->vl,
                                        force.data(),
                                        stress.data(),
diff --git a/source/source_lcao/module_gint/gint_k_pvpr.cpp b/source/source_lcao/module_gint/gint_k_pvpr.cpp
index e59ed4443d..8f98e1dcaf 100644
--- a/source/source_lcao/module_gint/gint_k_pvpr.cpp
+++ b/source/source_lcao/module_gint/gint_k_pvpr.cpp
@@ -89,8 +89,8 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR,
         {
             hamilt::AtomPair<std::complex<double>>* upper_ap = ap;
             hamilt::AtomPair<std::complex<double>>* lower_ap = this->hRGintCd->find_pair(iat2, iat1);
-            const hamilt::AtomPair<double>* ap_nspin_0 = this->hRGint_tmp[0]->find_pair(iat1, iat2);
-            const hamilt::AtomPair<double>* ap_nspin_3 = this->hRGint_tmp[3]->find_pair(iat1, iat2);
+            const hamilt::AtomPair<double>* ap_nspin_0 = this->hr_gint_tmp[0]->find_pair(iat1, iat2);
+            const hamilt::AtomPair<double>* ap_nspin_3 = this->hr_gint_tmp[3]->find_pair(iat1, iat2);
             for (int ir = 0; ir < upper_ap->get_R_size(); ir++)
             {   
                 const auto R_index = upper_ap->get_R_index(ir);
@@ -110,8 +110,8 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR,
 
                 if (PARAM.globalv.domag)
                 {
-                    const hamilt::AtomPair<double>* ap_nspin_1 = this->hRGint_tmp[1]->find_pair(iat1, iat2);
-                    const hamilt::AtomPair<double>* ap_nspin_2 = this->hRGint_tmp[2]->find_pair(iat1, iat2);
+                    const hamilt::AtomPair<double>* ap_nspin_1 = this->hr_gint_tmp[1]->find_pair(iat1, iat2);
+                    const hamilt::AtomPair<double>* ap_nspin_2 = this->hr_gint_tmp[2]->find_pair(iat1, iat2);
                     const auto mat_nspin_1 = ap_nspin_1->find_matrix(R_index);
                     const auto mat_nspin_2 = ap_nspin_2->find_matrix(R_index);
                     for (int irow = 0; irow < mat_nspin_1->get_row_size(); ++irow)
diff --git a/source/source_lcao/module_gint/gint_old.cpp b/source/source_lcao/module_gint/gint_old.cpp
index 81c12e6d8f..73b666581c 100644
--- a/source/source_lcao/module_gint/gint_old.cpp
+++ b/source/source_lcao/module_gint/gint_old.cpp
@@ -24,13 +24,13 @@ Gint::~Gint() {
 
     delete this->hRGint;
     delete this->hRGintCd;
-    // in gamma_only case, DMRGint.size()=0, 
-    // in multi-k case, DMRGint.size()=nspin
-    for (int is = 0; is < this->DMRGint.size(); is++) {
-        delete this->DMRGint[is];
+    // in gamma_only case, dmr_gint.size()=0, 
+    // in multi-k case, dmr_gint.size()=nspin
+    for (int is = 0; is < this->dmr_gint.size(); is++) {
+        delete this->dmr_gint[is];
     }
-    for(int is = 0; is < this->hRGint_tmp.size(); is++) {
-        delete this->hRGint_tmp[is];
+    for(int is = 0; is < this->hr_gint_tmp .size(); is++) {
+        delete this->hr_gint_tmp [is];
     }
 #ifdef __MPI
     delete this->dm2d_tmp;
@@ -141,13 +141,12 @@ void Gint::prep_grid(const Grid_Technique& gt,
 void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, const int& nspin)
 {
     ModuleBase::TITLE("Gint", "initialize_pvpR");
-
     int npol = 1;
-    // there is the only resize code of DMRGint
-    if (this->DMRGint.size() == 0) {
-        this->DMRGint.resize(nspin);
+    // there is the only resize code of dmr_gint
+    if (this->dmr_gint.size() == 0) {
+        this->dmr_gint.resize(nspin);
     }
-    hRGint_tmp.resize(nspin);
+    hr_gint_tmp.resize(nspin);
     if (nspin != 4) {
         if (this->hRGint != nullptr) {
             delete this->hRGint;
@@ -161,14 +160,14 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
         this->hRGintCd
             = new hamilt::HContainer<std::complex<double>>(ucell_in.nat);
         for (int is = 0; is < nspin; is++) {
-            if (this->DMRGint[is] != nullptr) {
-                delete this->DMRGint[is];
+            if (this->dmr_gint[is] != nullptr) {
+                delete this->dmr_gint[is];
             }
-            if (this->hRGint_tmp[is] != nullptr) {
-                delete this->hRGint_tmp[is];
+            if (this->hr_gint_tmp[is] != nullptr) {
+                delete this->hr_gint_tmp[is];
             }
-            this->DMRGint[is] = new hamilt::HContainer<double>(ucell_in.nat);
-            this->hRGint_tmp[is] = new hamilt::HContainer<double>(ucell_in.nat);
+            this->dmr_gint[is] = new hamilt::HContainer<double>(ucell_in.nat);
+            this->hr_gint_tmp[is] = new hamilt::HContainer<double>(ucell_in.nat);
         }
 #ifdef __MPI
         if (this->dm2d_tmp != nullptr) {
@@ -176,7 +175,6 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
         }
 #endif
     }
-
     if (PARAM.globalv.gamma_only_local && nspin != 4) {
         this->hRGint->fix_gamma();
     }
@@ -185,30 +183,30 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
         this->hRGint->allocate(nullptr, true);
         ModuleBase::Memory::record("Gint::hRGint",
                             this->hRGint->get_memory_size());
-        // initialize DMRGint with hRGint when NSPIN != 4
-        for (int is = 0; is < this->DMRGint.size(); is++) {
-            if (this->DMRGint[is] != nullptr) {
-                delete this->DMRGint[is];
+        // initialize dmr_gint with hRGint when NSPIN != 4
+        for (int is = 0; is < this->dmr_gint.size(); is++) {
+            if (this->dmr_gint[is] != nullptr) {
+                delete this->dmr_gint[is];
             }
-            this->DMRGint[is] = new hamilt::HContainer<double>(*this->hRGint);
+            this->dmr_gint[is] = new hamilt::HContainer<double>(*this->hRGint);
         }
-        ModuleBase::Memory::record("Gint::DMRGint",
-                                   this->DMRGint[0]->get_memory_size()
-                                       * this->DMRGint.size());
+        ModuleBase::Memory::record("Gint::dmr_gint",
+                                   this->dmr_gint[0]->get_memory_size()
+                                       * this->dmr_gint.size());
     } else {
         this->hRGintCd->insert_ijrs(this->gridt->get_ijr_info(), ucell_in, npol);
         this->hRGintCd->allocate(nullptr, true);
         for(int is = 0; is < nspin; is++) {
-            this->hRGint_tmp[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
-            this->DMRGint[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
-            this->hRGint_tmp[is]->allocate(nullptr, true);
-            this->DMRGint[is]->allocate(nullptr, true);
+            this->hr_gint_tmp[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
+            this->dmr_gint[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
+            this->hr_gint_tmp[is]->allocate(nullptr, true);
+            this->dmr_gint[is]->allocate(nullptr, true);
         }
-        ModuleBase::Memory::record("Gint::hRGint_tmp",
-                                       this->hRGint_tmp[0]->get_memory_size()*nspin);
-        ModuleBase::Memory::record("Gint::DMRGint",
-                                       this->DMRGint[0]->get_memory_size()
-                                           * this->DMRGint.size()*nspin);
+        ModuleBase::Memory::record("Gint::hr_gint_tmp",
+                                       this->hr_gint_tmp[0]->get_memory_size()*nspin);
+        ModuleBase::Memory::record("Gint::dmr_gint",
+                                       this->dmr_gint[0]->get_memory_size()
+                                           * this->dmr_gint.size()*nspin);
     }
 }
 
@@ -216,13 +214,13 @@ void Gint::reset_DMRGint(const int& nspin)
 {
     if (this->hRGint)
     {
-        for (auto& d : this->DMRGint) { delete d; }
-        this->DMRGint.resize(nspin);
-        this->DMRGint.shrink_to_fit();
-        for (auto& d : this->DMRGint) { d = new hamilt::HContainer<double>(*this->hRGint); }
+        for (auto& d : this->dmr_gint) { delete d; }
+        this->dmr_gint.resize(nspin);
+        this->dmr_gint.shrink_to_fit();
+        for (auto& d : this->dmr_gint) { d = new hamilt::HContainer<double>(*this->hRGint); }
         if (nspin == 4)
         {
-            for (auto& d : this->DMRGint) { d->allocate(nullptr, false); }
+            for (auto& d : this->dmr_gint) { d->allocate(nullptr, false); }
 #ifdef __MPI
             delete this->dm2d_tmp;
 #endif
@@ -230,38 +228,35 @@ void Gint::reset_DMRGint(const int& nspin)
     }
 }
 
-void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
+void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> dm2d) {
     ModuleBase::TITLE("Gint", "transfer_DMR");
-
-    // To check whether input parameter DM2D has been initialized
+    // To check whether input parameter dm2d has been initialized
 #ifdef __DEBUG
-    assert(!DM2D.empty()
-           && "Input parameter DM2D has not been initialized while calling "
+    assert(!dm2d.empty()
+           && "Input parameter dm2d has not been initialized while calling "
               "function transfer_DM2DtoGrid!");
 #endif
-
     ModuleBase::timer::tick("Gint", "transfer_DMR");
     if (PARAM.inp.nspin != 4) {
-        for (int is = 0; is < this->DMRGint.size(); is++) {
+        for (int is = 0; is < this->dmr_gint.size(); is++) {
 #ifdef __MPI
-            hamilt::transferParallels2Serials(*DM2D[is], DMRGint[is]);
+            hamilt::transferParallels2Serials(*dm2d[is], dmr_gint[is]);
 #else
-            this->DMRGint[is]->set_zero();
-            this->DMRGint[is]->add(*DM2D[is]);
+            this->dmr_gint[is]->set_zero();
+            this->dmr_gint[is]->add(*dm2d[is]);
 #endif
         }
     } else // NSPIN=4 case
     {
-
         // is=0:↑↑, 1:↑↓, 2:↓↑, 3:↓↓
         const int row_set[4] = {0, 0, 1, 1};
         const int col_set[4] = {0, 1, 0, 1};
-        int mg = DM2D[0]->get_paraV()->get_global_row_size()/2;
-        int ng = DM2D[0]->get_paraV()->get_global_col_size()/2;
-        int nb = DM2D[0]->get_paraV()->get_block_size()/2;
-        auto ijr_info = DM2D[0]->get_ijr_info();
+        int mg = dm2d[0]->get_paraV()->get_global_row_size()/2;
+        int ng = dm2d[0]->get_paraV()->get_global_col_size()/2;
+        int nb = dm2d[0]->get_paraV()->get_block_size()/2;
+        auto ijr_info = dm2d[0]->get_ijr_info();
 #ifdef __MPI
-        int blacs_ctxt = DM2D[0]->get_paraV()->blacs_ctxt;
+        int blacs_ctxt = dm2d[0]->get_paraV()->blacs_ctxt;
         std::vector<int> iat2iwt(ucell->nat);
         for (int iat = 0; iat < ucell->nat; iat++) {
             iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
@@ -278,11 +273,10 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
         this-> dm2d_tmp -> insert_ijrs(this->gridt->get_ijr_info(), *(this->ucell));
         this-> dm2d_tmp -> allocate(nullptr, true);
 #endif
-
         ModuleBase::Memory::record("Gint::dm2d_tmp", this->dm2d_tmp->get_memory_size());
         for (int is = 0; is < 4; is++){
-            for (int iap = 0; iap < DM2D[0]->size_atom_pairs(); ++iap) {
-                auto& ap = DM2D[0]->get_atom_pair(iap);
+            for (int iap = 0; iap < dm2d[0]->size_atom_pairs(); ++iap) {
+                auto& ap = dm2d[0]->get_atom_pair(iap);
                 int iat1 = ap.get_atom_i();
                 int iat2 = ap.get_atom_j();
                 for (int ir = 0; ir < ap.get_R_size(); ++ir) {
@@ -299,10 +293,10 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
                 }
             }
 #ifdef __MPI
-            hamilt::transferParallels2Serials( *(this->dm2d_tmp), this->DMRGint[is]);
+            hamilt::transferParallels2Serials( *(this->dm2d_tmp), this->dmr_gint[is]);
 #else
-            this->DMRGint[is]->set_zero();
-            this->DMRGint[is]->add(*(this->dm2d_tmp));
+            this->dmr_gint[is]->set_zero();
+            this->dmr_gint[is]->add(*(this->dm2d_tmp));
 #endif
         }//is=4
         delete this->dm2d_tmp;
diff --git a/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp b/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp
index 073a1821b0..2f41152fc3 100644
--- a/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp
+++ b/source/source_lcao/module_gint/gint_rho_cpu_interface.cpp
@@ -76,7 +76,7 @@ void Gint::gint_kernel_rho(Gint_inout* inout) {
                                     cal_flag.get_ptr_2D(),
                                     psir_ylm_1.get_ptr_2D(),
                                     psir_DM.get_ptr_2D(),
-                                    this->DMRGint[is],
+                                    this->dmr_gint[is],
                                     inout->if_symm);
 
             // do sum_mu g_mu(r)psi_mu(r) to get electron density on grid
@@ -156,7 +156,7 @@ void Gint::gint_kernel_tau(Gint_inout* inout) {
                 cal_flag.get_ptr_2D(),
                 dpsir_ylm_x.get_ptr_2D(),
                 dpsix_DM.get_ptr_2D(),
-                this->DMRGint[is],
+                this->dmr_gint[is],
                 true);
             Gint_Tools::mult_psi_DMR(
                 *this->gridt, this->bxyz,
@@ -166,7 +166,7 @@ void Gint::gint_kernel_tau(Gint_inout* inout) {
                 cal_flag.get_ptr_2D(),
                 dpsir_ylm_y.get_ptr_2D(),
                 dpsiy_DM.get_ptr_2D(),
-                this->DMRGint[is],
+                this->dmr_gint[is],
                 true);
             Gint_Tools::mult_psi_DMR(
                 *this->gridt, this->bxyz,
@@ -176,7 +176,7 @@ void Gint::gint_kernel_tau(Gint_inout* inout) {
                 cal_flag.get_ptr_2D(),
                 dpsir_ylm_z.get_ptr_2D(),
                 dpsiz_DM.get_ptr_2D(),
-                this->DMRGint[is],
+                this->dmr_gint[is],
                 true);
 
             //do sum_i,mu g_i,mu(r) * d/dx_i psi_mu(r) to get kinetic energy density on grid
diff --git a/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp b/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp
index 4f65c1147a..f913fab83e 100644
--- a/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp
+++ b/source/source_lcao/module_gint/gint_vl_cpu_interface.cpp
@@ -12,7 +12,7 @@ void Gint::gint_kernel_vlocal(Gint_inout* inout) {
     const int ncyz = this->ny * this->nplane;
     const double dv = ucell.omega / this->ncxyz;
     const double delta_r = this->gridt->dr_uniform;
-    hamilt::HContainer<double>* hRGint_kernel = PARAM.inp.nspin != 4 ? this->hRGint : this->hRGint_tmp[inout->ispin];
+    hamilt::HContainer<double>* hRGint_kernel = PARAM.inp.nspin != 4 ? this->hRGint : this->hr_gint_tmp[inout->ispin];
     hRGint_kernel->set_zero();
 
 #pragma omp parallel 
@@ -166,7 +166,7 @@ void Gint::gint_kernel_vlocal_meta(Gint_inout* inout) {
     const int ncyz = this->ny * this->nplane;
     const double dv = ucell.omega / this->ncxyz;
     const double delta_r = this->gridt->dr_uniform;
-    hamilt::HContainer<double>* hRGint_kernel = PARAM.inp.nspin != 4 ? this->hRGint : this->hRGint_tmp[inout->ispin];
+    hamilt::HContainer<double>* hRGint_kernel = PARAM.inp.nspin != 4 ? this->hRGint : this->hr_gint_tmp[inout->ispin];
     hRGint_kernel->set_zero();
     const int nnrg = hRGint_kernel->get_nnr();
 
diff --git a/source/source_lcao/module_gint/grid_technique.cpp b/source/source_lcao/module_gint/grid_technique.cpp
index 9241c81d0a..de52f4d5f9 100644
--- a/source/source_lcao/module_gint/grid_technique.cpp
+++ b/source/source_lcao/module_gint/grid_technique.cpp
@@ -556,7 +556,7 @@ void Grid_Technique::init_ijr_and_nnrg(const UnitCell& ucell, const Grid_Driver&
 {
     ModuleBase::TITLE("Grid_Technique", "init_ijr_and_nnrg");
 
-    hamilt::HContainer<double> hRGint_tmp(ucell.nat);
+    hamilt::HContainer<double> hr_gint_tmp(ucell.nat);
     // prepare the row_index and col_index for construct AtomPairs, they are
     // same, name as orb_index
     std::vector<int> orb_index(ucell.nat + 1);
@@ -614,15 +614,15 @@ void Grid_Technique::init_ijr_and_nnrg(const UnitCell& ucell, const Grid_Driver&
                                         orb_index.data(),
                                         orb_index.data(),
                                         ucell.nat);
-                                    hRGint_tmp.insert_pair(tmp_atom_pair);
+                                    hr_gint_tmp.insert_pair(tmp_atom_pair);
                             }
                         }
                     }
                 }
             }
     }
-    this->ijr_info = hRGint_tmp.get_ijr_info();
-    this->nnrg = hRGint_tmp.get_nnr();
+    this->ijr_info = hr_gint_tmp.get_ijr_info();
+    this->nnrg = hr_gint_tmp.get_nnr();
     return;
 }
 
diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.cpp b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
index a05b9104e8..69957f0b38 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.cpp
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.cpp
@@ -70,7 +70,7 @@ void transfer_hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR)
 }
 
 
-void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_tmp,
+void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hr_gint_tmp ,
                          hamilt::HContainer<std::complex<double>>* hR,
                          const GintInfo& gint_info){
     ModuleBase::TITLE("Gint_k", "transfer_pvpR");
@@ -96,7 +96,7 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
     hR_tmp = new hamilt::HContainer<std::complex<double>>(pv, nullptr, &ijr_info);
 #endif
 
-    //select hRGint_tmp
+    //select hr_gint_tmp 
     std::vector<int> first = {0, 1, 1, 0};
     std::vector<int> second= {3, 2, 2, 3};
     //select position in the big matrix
@@ -121,8 +121,8 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_t
             {
                 hamilt::AtomPair<std::complex<double>>* upper_ap = ap;
                 hamilt::AtomPair<std::complex<double>>* lower_ap = hRGint_tmpCd->find_pair(iat2, iat1);
-                const hamilt::AtomPair<double>* ap_nspin1 = hRGint_tmp[first[is]].find_pair(iat1, iat2);
-                const hamilt::AtomPair<double>* ap_nspin2 = hRGint_tmp[second[is]].find_pair(iat1, iat2);
+                const hamilt::AtomPair<double>* ap_nspin1 = hr_gint_tmp [first[is]].find_pair(iat1, iat2);
+                const hamilt::AtomPair<double>* ap_nspin2 = hr_gint_tmp [second[is]].find_pair(iat1, iat2);
                 for (int ir = 0; ir < upper_ap->get_R_size(); ir++)
                 {   
                     const auto R_index = upper_ap->get_R_index(ir);
diff --git a/source/source_lcao/module_gint/temp_gint/gint_common.h b/source/source_lcao/module_gint/temp_gint/gint_common.h
index a03c7307db..0e04a7cffc 100644
--- a/source/source_lcao/module_gint/temp_gint/gint_common.h
+++ b/source/source_lcao/module_gint/temp_gint/gint_common.h
@@ -11,7 +11,7 @@ namespace ModuleGint
     template <typename T>
     void transfer_hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR);
     // for nspin=4 case
-    void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hRGint_tmp,
+    void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hr_gint_tmp ,
                          hamilt::HContainer<std::complex<double>>* hR,
                          const GintInfo& gint_info);
 
diff --git a/source/source_lcao/module_lr/utils/gint_move.hpp b/source/source_lcao/module_lr/utils/gint_move.hpp
index 6b4a8c82e6..b7c01118ef 100644
--- a/source/source_lcao/module_lr/utils/gint_move.hpp
+++ b/source/source_lcao/module_lr/utils/gint_move.hpp
@@ -47,19 +47,19 @@ Gint& Gint::operator=(Gint&& rhs)
     rhs.hRGint = nullptr;
     this->hRGintCd = rhs.hRGintCd;
     rhs.hRGintCd = nullptr;
-    for (int i = 0; i < this->DMRGint.size(); i++)
+    for (int i = 0; i < this->dmr_gint.size(); i++)
     {
-        delete this->DMRGint[i];
+        delete this->dmr_gint[i];
     }
-    for (int i = 0; i < this->hRGint_tmp.size(); i++)
+    for (int i = 0; i < this->hr_gint_tmp .size(); i++)
     {
-        delete this->hRGint_tmp[i];
+        delete this->hr_gint_tmp [i];
     }
     this->pvdpRx_reduced = std::move(rhs.pvdpRx_reduced);
     this->pvdpRy_reduced = std::move(rhs.pvdpRy_reduced);
     this->pvdpRz_reduced = std::move(rhs.pvdpRz_reduced);
-    this->DMRGint = std::move(rhs.DMRGint);
-    this->hRGint_tmp = std::move(rhs.hRGint_tmp);
+    this->dmr_gint = std::move(rhs.dmr_gint);
+    this->hr_gint_tmp  = std::move(rhs.hr_gint_tmp );
     this->dm2d_tmp = rhs.dm2d_tmp;
     rhs.dm2d_tmp = nullptr;