refactor: remove the useless loc in veff (deepmodeling#4532)

* refactor: remove the useless loc in veff * [pre-commit.ci lite] apply automatic fixes --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
maki49 · Jul 1, 2024 · d474610 · d474610
1 parent 4eef2ca
commit d474610
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Showing 4 changed files with 397 additions and 333 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -478,7 +478,6 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners()
                                     this->GG,
                                     this->GK,
                                     this->LM,
-                                    this->LOC,
                                     this->kv,
                                     this->pelec->wg,
                                     GlobalC::GridD);

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp
@@ -175,7 +175,6 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
                 pot_in->pot_register(pot_register_in);
                 // effective potential term
                 Operator<TK>* veff = new Veff<OperatorLCAO<TK, TR>>(GG_in,
-                                                                    loc_in,
                                                                     LM_in,
                                                                     this->kv->kvec_d,
                                                                     pot_in,
@@ -248,7 +247,6 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
                 pot_in->pot_register(pot_register_in);
                 // Veff term
                 this->getOperator() = new Veff<OperatorLCAO<TK, TR>>(GK_in,
-                                                                     loc_in,
                                                                      LM_in,
                                                                      kv->kvec_d,
                                                                      pot_in,

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h
@@ -1,13 +1,12 @@
 #ifndef VEFFLCAO_H
 #define VEFFLCAO_H
 #include "module_base/timer.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
+#include "module_cell/unitcell.h"
 #include "module_elecstate/potentials/potential_new.h"
-#include "module_hamilt_lcao/hamilt_lcaodft/local_orbital_charge.h"
 #include "module_hamilt_lcao/module_gint/gint_gamma.h"
 #include "module_hamilt_lcao/module_gint/gint_k.h"
 #include "operator_lcao.h"
-#include "module_cell/module_neighbor/sltk_grid_driver.h"
-#include "module_cell/unitcell.h"
 
 namespace hamilt
 {
@@ -25,32 +24,26 @@ class Veff : public T
 /// @brief Effective potential class, used for calculating Hamiltonian with grid integration tools
 /// If user want to separate the contribution of V_{eff} into V_{H} and V_{XC} and V_{local pseudopotential} and so on,
 /// the user can separate the Potential class into different parts, and construct different Veff class for each part.
-/// @tparam TK 
-/// @tparam TR 
+/// @tparam TK
+/// @tparam TR
 template <typename TK, typename TR>
 class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
 {
   public:
     /**
      * @brief Construct a new Veff object for multi-kpoint calculation
      * @param GK_in: the pointer of Gint_k object, used for grid integration
-    */
+     */
     Veff<OperatorLCAO<TK, TR>>(Gint_k* GK_in,
-                          Local_Orbital_Charge* loc_in,
-                          LCAO_Matrix* LM_in,
-                          const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
-                          elecstate::Potential* pot_in,
-                          hamilt::HContainer<TR>* hR_in,
-                          std::vector<TK>* hK_in,
-                          const UnitCell* ucell_in,
-                          Grid_Driver* GridD_in,
-                          const Parallel_Orbitals* paraV)
-        : GK(GK_in),
-          loc(loc_in),
-          pot(pot_in),
-          ucell(ucell_in),
-          gd(GridD_in),
-          OperatorLCAO<TK, TR>(LM_in, kvec_d_in, hR_in, hK_in)
+                               LCAO_Matrix* LM_in,
+                               const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
+                               elecstate::Potential* pot_in,
+                               hamilt::HContainer<TR>* hR_in,
+                               std::vector<TK>* hK_in,
+                               const UnitCell* ucell_in,
+                               Grid_Driver* GridD_in,
+                               const Parallel_Orbitals* paraV)
+        : GK(GK_in), pot(pot_in), ucell(ucell_in), gd(GridD_in), OperatorLCAO<TK, TR>(LM_in, kvec_d_in, hR_in, hK_in)
     {
         this->cal_type = calculation_type::lcao_gint;
 
@@ -60,20 +53,17 @@ class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
     /**
      * @brief Construct a new Veff object for Gamma-only calculation
      * @param GG_in: the pointer of Gint_Gamma object, used for grid integration
-    */
+     */
     Veff<OperatorLCAO<TK, TR>>(Gint_Gamma* GG_in,
-                          Local_Orbital_Charge* loc_in,
-                          LCAO_Matrix* LM_in,
-                          const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
-                          elecstate::Potential* pot_in,
-                          hamilt::HContainer<TR>* hR_in,
-                          std::vector<TK>* hK_in,
-                          const UnitCell* ucell_in,
-                          Grid_Driver* GridD_in,
-                          const Parallel_Orbitals* paraV
-                          )
-        : GG(GG_in), loc(loc_in), pot(pot_in),
-        OperatorLCAO<TK, TR>(LM_in, kvec_d_in, hR_in, hK_in)
+                               LCAO_Matrix* LM_in,
+                               const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
+                               elecstate::Potential* pot_in,
+                               hamilt::HContainer<TR>* hR_in,
+                               std::vector<TK>* hK_in,
+                               const UnitCell* ucell_in,
+                               Grid_Driver* GridD_in,
+                               const Parallel_Orbitals* paraV)
+        : GG(GG_in), pot(pot_in), OperatorLCAO<TK, TR>(LM_in, kvec_d_in, hR_in, hK_in)
     {
         this->cal_type = calculation_type::lcao_gint;
         this->initialize_HR(ucell_in, GridD_in, paraV);
@@ -86,13 +76,14 @@ class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
     /**
      * @brief contributeHR() is used to calculate the HR matrix
      * <phi_{\mu, 0}|V_{eff}|phi_{\nu, R}>
-     * the contribution of V_{eff} is calculated by the contribution of V_{H} and V_{XC} and V_{local pseudopotential} and so on.
-     * grid integration is used to calculate the contribution Hamiltonian of effective potential
+     * the contribution of V_{eff} is calculated by the contribution of V_{H} and V_{XC} and V_{local pseudopotential}
+     * and so on. grid integration is used to calculate the contribution Hamiltonian of effective potential
      */
     virtual void contributeHR() override;
-
-  const UnitCell* ucell;
-  Grid_Driver* gd;
+
+    const UnitCell* ucell;
+    Grid_Driver* gd;
+
   private:
     // used for k-dependent grid integration.
     Gint_k* GK = nullptr;
@@ -101,7 +92,6 @@ class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
     Gint_Gamma* GG = nullptr;
 
     // Charge calculating method in LCAO base and contained grid base calculation: DM_R, DM, pvpR_reduced
-    Local_Orbital_Charge* loc = nullptr;
 
     elecstate::Potential* pot = nullptr;
 
@@ -114,7 +104,6 @@ class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
      * the size of HR will be fixed after initialization
      */
     void initialize_HR(const UnitCell* ucell_in, Grid_Driver* GridD_in, const Parallel_Orbitals* paraV);
-
 };
 
 } // namespace hamilt