complete HContainer with non-adjcent atom pairs

maki49 · Aug 31, 2024 · 2037ae3 · 2037ae3
1 parent 69e3487
commit 2037ae3
Showing 1 changed file with 26 additions and 18 deletions.
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp
@@ -17,21 +17,22 @@ namespace hamilt
     inline void reallocate_hcontainer(const std::vector<std::map<int, std::map<TAC, RI::Tensor<Tdata>>>>& Hexxs,
         HContainer<TR>* hR)
     {
+        auto* pv = hR->get_paraV();
         bool need_allocate = false;
         for (auto& Htmp1 : Hexxs[0])
         {
             const int& iat0 = Htmp1.first;
             for (auto& Htmp2 : Htmp1.second)
             {
                 const int& iat1 = Htmp2.first.first;
-                if (hR->find_pair(iat0, iat1))
+                if (pv->get_row_size(iat0) > 0 && pv->get_col_size(iat1) > 0)
                 {
                     const Abfs::Vector3_Order<int>& R = RI_Util::array3_to_Vector3(Htmp2.first.second);
                     BaseMatrix<TR>* HlocR = hR->find_matrix(iat0, iat1, R.x, R.y, R.z);
                     if (HlocR == nullptr)
                     { // add R to HContainer
                         need_allocate = true;
-                        AtomPair<TR> tmp(iat0, iat1, R.x, R.y, R.z, hR->get_paraV());
+                        AtomPair<TR> tmp(iat0, iat1, R.x, R.y, R.z, pv);
                         hR->insert_pair(tmp);
                     }
                 }
@@ -45,29 +46,36 @@ namespace hamilt
         const std::array<int, 3>& Rs_period,
         const RI::Cell_Nearest<int, int, 3, double, 3>* const cell_nearest = nullptr)
     {
+        auto* pv = hR->get_paraV();
         auto Rs = RI_Util::get_Born_von_Karmen_cells(Rs_period);
         bool need_allocate = false;
-        for (int iap = 0;iap < hR->size_atom_pairs();++iap)
+        for (int iat0 = 0;iat0 < GlobalC::ucell.nat;++iat0)
         {
-            hamilt::AtomPair<TR>& ap = hR->get_atom_pair(iap);
-            const int iat0 = ap.get_atom_i();
-            const int iat1 = ap.get_atom_j();
-            for (auto& cell : Rs)
+            for (int iat1 = 0;iat1 < GlobalC::ucell.nat;++iat1)
             {
-                const Abfs::Vector3_Order<int>& R = RI_Util::array3_to_Vector3(
-                    (cell_nearest ?
-                        cell_nearest->get_cell_nearest_discrete(iat0, iat1, cell)
-                        : cell));
-                BaseMatrix<TR>* HlocR = hR->find_matrix(iat0, iat1, R.x, R.y, R.z);
-                if (HlocR == nullptr)
-                { // add R to HContainer
-                    need_allocate = true;
-                    AtomPair<TR> tmp(iat0, iat1, R.x, R.y, R.z, hR->get_paraV());
-                    hR->insert_pair(tmp);
+                // complete the atom pairs that has orbitals in this processor but not in hR due to the adj_list 
+                // but adj_list is not enought for EXX, which is more nonlocal than Nonlocal 
+                if(pv->get_row_size(iat0) > 0 && pv->get_col_size(iat1) > 0)
+                {
+                    for (auto& cell : Rs)
+                    {
+                        const Abfs::Vector3_Order<int>& R = RI_Util::array3_to_Vector3(
+                            (cell_nearest ?
+                                cell_nearest->get_cell_nearest_discrete(iat0, iat1, cell)
+                                : cell));
+                        BaseMatrix<TR>* HlocR = hR->find_matrix(iat0, iat1, R.x, R.y, R.z);
+
+                        if (HlocR == nullptr)
+                        { // add R to HContainer
+                            need_allocate = true;
+                            AtomPair<TR> tmp(iat0, iat1, R.x, R.y, R.z, pv);
+                            hR->insert_pair(tmp);
+                        }
+                    }
                 }
             }
         }
-        if (need_allocate) { hR->allocate(nullptr, true); }
+        if (need_allocate) { hR->allocate(nullptr, true);}
     }
 
 template <typename TK, typename TR>