delete hr_gint_full_ to reduce memory usage

Author: zgn-26714

source/source_lcao/module_gint/temp_gint/gint_common.cpp

@@ -47,95 +47,163 @@ 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");
+}
+
+//hRgint_tmp to hR
+void transfer_hr_gint_to_hR_nspin4(std::vector<HContainer<double>>& hRGint_tmp, 
+                            HContainer<std::complex<double>>& hR,
+                            const GintInfo& gint_info)
+{
+    ModuleBase::TITLE("Gint", "transfer_hr_gint_to_hR_nspin4");
+    ModuleBase::timer::tick("Gint", "transfer_hr_gint_to_hR_nspin4");
+#ifdef __MPI
+    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;
+    int blacs_ctxt = hR.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 = hR.get_ijr_info();
+
+    hamilt::HContainer<double>* hR_tmp = new hamilt::HContainer<double>(pv, nullptr, &ijr_info);
+    for (int is = 0; is < 4; is++){
+        hR_tmp->set_zero();
+        //std::cout<<"is: "<<is<<std::endl;
+        hamilt::transferSerials2Parallels( hRGint_tmp[is], hR_tmp);
+        for (int iap = 0; iap < hR.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++)
+            //std::cout<<"iap: "<<iap<<std::endl;
+            auto* ap = &hR.get_atom_pair(iap);
+            const int iat1 = ap->get_atom_i();
+            const int iat2 = ap->get_atom_j();
+            const hamilt::AtomPair<double>* ap_nspin = nullptr;
+            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)
+                hamilt::AtomPair<std::complex<double>>* upper_ap = ap;
+                hamilt::AtomPair<std::complex<double>>* lower_ap = hR.find_pair(iat2, iat1);
+                switch (is)
                 {
-                    for (int icol = 0; icol < mat_nspin_0->get_col_size(); ++icol)
-                    {
-                        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);
-                    }
+                case 0:
+                    ap_nspin = hR_tmp->find_pair(iat1, iat2);
+                    break;
+                case 3:
+                    ap_nspin = hR_tmp->find_pair(iat1, iat2);
+                    break;
                 }
+                if(ap_nspin == nullptr) break;
+                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_nspin = ap_nspin->find_matrix(R_index);
 
-                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)
+                    // 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)
                     {
-                        for (int icol = 0; icol < mat_nspin_1->get_col_size(); ++icol)
+                        for (int icol = 0; icol < mat_nspin->get_col_size(); ++icol)
                         {
-                            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);
+                            switch (is)
+                            {
+                            case 0:
+                                upper_mat->get_value(2*irow, 2*icol) = mat_nspin->get_value(irow, icol);
+                                upper_mat->get_value(2*irow+1, 2*icol+1) = mat_nspin->get_value(irow, icol);
+                                break;
+                            case 3:
+                                upper_mat->get_value(2*irow, 2*icol) += mat_nspin->get_value(irow, icol);
+                                upper_mat->get_value(2*irow+1, 2*icol+1) -= mat_nspin->get_value(irow, icol);
+                                break;
+                            }
                         }
                     }
-                }
 
-                // fill the lower triangle matrix
-                if (iat1 < iat2)
-                {
-                    auto lower_mat = lower_ap->find_matrix(-R_index);
-                    for (int irow = 0; irow < upper_mat->get_row_size(); ++irow)
+                    if (PARAM.globalv.domag)
                     {
-                        for (int icol = 0; icol < upper_mat->get_col_size(); ++icol)
+                        const hamilt::AtomPair<double>* ap_nspin = nullptr;
+                        switch (is)
                         {
-                            lower_mat->get_value(icol, irow) = conj(upper_mat->get_value(irow, icol));
+                        case 1:
+                            ap_nspin = hR_tmp->find_pair(iat1, iat2);
+                            break;
+                        case 2:
+                            ap_nspin = hR_tmp->find_pair(iat1, iat2);
+                            break;
+                        }
+                        const auto mat_nspin = ap_nspin->find_matrix(R_index);
+                        for (int irow = 0; irow < mat_nspin->get_row_size(); ++irow)
+                        {
+                            for (int icol = 0; icol < mat_nspin->get_col_size(); ++icol)
+                            {
+                                switch(is)
+                                {
+                                    case 1:
+                                        upper_mat->get_value(2*irow, 2*icol+1) = mat_nspin->get_value(irow, icol);
+                                        upper_mat->get_value(2*irow+1, 2*icol) = mat_nspin->get_value(irow, icol);
+                                        break;
+                                    case 2:
+                                        upper_mat->get_value(2*irow, 2*icol+1) += std::complex<double>(0.0, 1.0) * mat_nspin->get_value(irow, icol);
+                                        upper_mat->get_value(2*irow+1, 2*icol) -= std::complex<double>(0.0, 1.0) * mat_nspin->get_value(irow, icol);
+                                        break;
+                                }
+                             }
+                        }
+                    }
+                    
+                    // fill the lower triangle matrix
+                    if(is == 3){
+                        if (iat1 < iat2)
+                        {
+                            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 < upper_mat->get_col_size(); ++icol)
+                                {
+                                    lower_mat->get_value(icol, irow) = conj(upper_mat->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[] iat2iwt;
+    delete pv;
+    delete hR_tmp;
 #else
-    hR.add(hr_gint);
+
 #endif
-    ModuleBase::timer::tick("Gint", "transfer_hr_gint_to_hR");
+    ModuleBase::timer::tick("Gint", "transfer_hr_gint_to_hR_nspin4");
+    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>

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 transfer_hr_gint_to_hR_nspin4(std::vector<HContainer<double>>& hRGint_tmp, 
+                            HContainer<std::complex<double>>& hR,
+                            const GintInfo& gint_info);
 
     template<typename T>
     void transfer_dm_2d_to_gint(

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_);
+    transfer_hr_gint_to_hR_nspin4(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_()

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_;
 };
 
 }

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_);
+    transfer_hr_gint_to_hR_nspin4(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_()

source/source_lcao/module_gint/temp_gint/gint_vl_metagga_nspin4_gpu.h

@@ -42,7 +42,7 @@ 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_;
+    //HContainer<std::complex<double>> hr_gint_full_;
 
     std::vector<CudaMemWrapper<double>> vr_eff_d_;
     std::vector<CudaMemWrapper<double>> vofk_d_;

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_);
+    transfer_hr_gint_to_hR_nspin4(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_()

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

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_);
+    transfer_hr_gint_to_hR_nspin4(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_()

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_;