add HexxR(R)instead of Hexx(k)

maki49 · Jul 6, 2024 · 3bd6367 · 3bd6367
1 parent 08518df
commit 3bd6367
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Showing 7 changed files with 303 additions and 139 deletions.
diff --git a/source/module_cell/klist.h b/source/module_cell/klist.h
@@ -127,6 +127,11 @@ class K_Vectors
         return this->nkstot_full;
     }
 
+    double get_koffset(const int i) const
+    {
+        return this->koffset[i];
+    }
+
     void set_nks(int value)
     {
         this->nks = value;

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp
@@ -361,16 +361,17 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
 #ifdef __EXX
     if (GlobalC::exx_info.info_global.cal_exx)
     {
-        Operator<TK>* exx = new OperatorEXX<OperatorLCAO<TK, TR>>(this->hsk,
-                                                                  LM_in,
-                                                                  this->hR,
-                                                                  *this->kv,
-                                                                  LM_in->Hexxd,
-                                                                  LM_in->Hexxc,
-                                                                  exx_two_level_step,
-                                                                  !GlobalC::restart.info_load.restart_exx
-                                                                      && GlobalC::restart.info_load.load_H);
-        this->getOperator()->add(exx);
+    Operator<TK>*exx = new OperatorEXX<OperatorLCAO<TK, TR>>(this->hsk,
+            LM_in,
+            this->hR,
+            *this->kv,
+            LM_in->Hexxd,
+            LM_in->Hexxc,
+            Add_Hexx_Type::R,
+            exx_two_level_step,
+            !GlobalC::restart.info_load.restart_exx
+            && GlobalC::restart.info_load.load_H);
+            this->getOperator()->add(exx);
     }
 #endif
     // if NSPIN==2, HR should be separated into two parts, save HR into this->hRS2

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h
@@ -4,6 +4,7 @@
 #ifdef __EXX
 
 #include <RI/global/Tensor.h>
+#include <RI/ri/Cell_Nearest.h>
 #include "operator_lcao.h"
 #include "module_cell/klist.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_matrix.h"
@@ -20,7 +21,7 @@ class OperatorEXX : public T
 };
 
 #endif
-
+enum Add_Hexx_Type { R, k };
 template <typename TK, typename TR>
 class OperatorEXX<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
 {
@@ -32,13 +33,16 @@ class OperatorEXX<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
         const K_Vectors& kv_in,
         std::vector<std::map<int, std::map<TAC, RI::Tensor<double>>>>* Hexxd_in = nullptr,
         std::vector<std::map<int, std::map<TAC, RI::Tensor<std::complex<double>>>>>* Hexxc_in = nullptr,
+        Add_Hexx_Type add_hexx_type_in = Add_Hexx_Type::R,
         int* two_level_step_in = nullptr,
         const bool restart_in = false);
 
     virtual void contributeHk(int ik) override;
+    virtual void contributeHR() override;
 
   private:
-
+      Add_Hexx_Type add_hexx_type = Add_Hexx_Type::R;
+      int current_spin = 0;
       bool HR_fixed_done = false;
 
       std::vector<std::map<int, std::map<TAC, RI::Tensor<double>>>>* Hexxd = nullptr;
@@ -53,9 +57,14 @@ class OperatorEXX<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
       bool restart = false;
 
       void add_loaded_Hexx(const int ik);
+      void add_loaded_HexxR() {};
+      void clear_loaded_HexxR() {};
       const K_Vectors& kv;
 
       LCAO_Matrix* LM = nullptr;
+      // if k points has no shift, use cell_nearest to reduce the memory cost
+      RI::Cell_Nearest<int, int, 3, double, 3> cell_nearest;
+      bool use_cell_nearest = true;
 };
 
 } // namespace hamilt