remove inheritance in Gint

maki49 · Jun 21, 2024 · 62eeb69 · 62eeb69
1 parent 985d3f6
commit 62eeb69
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Showing 7 changed files with 11 additions and 13 deletions.
diff --git a/source/module_hamilt_lcao/module_gint/gint.cpp b/source/module_hamilt_lcao/module_gint/gint.cpp
@@ -170,7 +170,7 @@ void Gint::cal_gint(Gint_inout* inout)
 
                 // it's a uniform grid to save orbital values, so the delta_r is
                 // a constant.
-                const double delta_r = this->dr_uniform;
+                const double delta_r = this->gridt->dr_uniform;
 
             if((inout->job==Gint_Tools::job_type::vlocal
                 || inout->job==Gint_Tools::job_type::vlocal_meta)
@@ -483,9 +483,7 @@ void Gint::prep_grid(const Grid_Technique& gt,
     this->ny = ny_in;
     this->nplane = nplane_in;
     this->startz_current = startz_current_in;
-    this->ucell= ucell_in;
-    this->dr_uniform=gt.dr_uniform;
-    this->rcuts=gt.rcuts;
+    this->ucell = ucell_in;
     assert(nbx > 0);
     assert(nby > 0);
     assert(nbz >= 0);
@@ -603,7 +601,7 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, Grid_Driver* gd)
 					{
 						ModuleBase::Vector3<double> dtau = gd->getAdjacentTau(ad) - tau1;
 						double distance = dtau.norm() * ucell_in.lat0;
-						double rcut = this->rcuts[T1] + this->rcuts[T2];
+                        double rcut = this->gridt->rcuts[T1] + this->gridt->rcuts[T2];
 
 						//if(distance < rcut)
 						// mohan reset this 2013-07-02 in Princeton

diff --git a/source/module_hamilt_lcao/module_gint/gint.h b/source/module_hamilt_lcao/module_gint/gint.h
@@ -13,7 +13,7 @@
 #include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_hamilt_lcao/module_gint/grid_technique.h"
-class Gint :public Grid_Technique
+class Gint
 {
     public:
 

diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp b/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp
@@ -10,7 +10,7 @@ void Gint_Gamma::cal_env(const double* wfc, double* rho,UnitCell &ucell)
     ModuleBase::TITLE("Grid_Integral","cal_env");
 
     // it's a uniform grid to save orbital values, so the delta_r is a constant.
-    const double delta_r = this->dr_uniform;
+    const double delta_r = this->gridt->dr_uniform;
 	const int max_size = this->gridt->max_atom;
 	const int LD_pool = max_size*ucell.nwmax;
 

diff --git a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp b/source/module_hamilt_lcao/module_gint/gint_k_env.cpp
@@ -13,7 +13,7 @@ void Gint_k::cal_env_k(int ik, const std::complex<double>* psi_k, double* rho,
     ModuleBase::timer::tick("Gint_k", "cal_env_k");
 
     // it's a uniform grid to save orbital values, so the delta_r is a constant.
-    const double delta_r = this->dr_uniform;
+    const double delta_r = this->gridt->dr_uniform;
     const int max_size = this->gridt->max_atom;
     const int LD_pool = max_size * ucell.nwmax;
 

diff --git a/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp b/source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp
@@ -170,7 +170,7 @@ void Gint_k::folding_vl_k(const int &ik,
                         Atom* atom2 = &ucell.atoms[T2];
                         dtau = adjs.adjacent_tau[ad] - tau1;
                         double distance = dtau.norm() * ucell.lat0;
-                        double rcut = this->rcuts[T1] + this->rcuts[T2];
+                        double rcut = this->gridt->rcuts[T1] + this->gridt->rcuts[T2];
 
                         // for the local part, only need to calculate <phi_i | phi_j> within range
                         // mohan note 2012-07-06
@@ -473,7 +473,7 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<double> *hR,const UnitCell* ucell_
                         Atom* atom2 = &ucell.atoms[T2];
                         auto dtau = adjs.adjacent_tau[ad] - tau1;
                         double distance = dtau.norm() * ucell.lat0;
-                        double rcut = this->rcuts[T1] + this->rcuts[T2];
+                        double rcut = this->gridt->rcuts[T1] + this->gridt->rcuts[T2];
 
                         if(distance < rcut)
                         {
@@ -598,7 +598,7 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>> *hR,const Un
                         Atom* atom2 = &ucell.atoms[T2];
                         auto dtau = adjs.adjacent_tau[ad] - tau1;
                         double distance = dtau.norm() * ucell.lat0;
-                        double rcut = this->rcuts[T1] + this->rcuts[T2];
+                        double rcut = this->gridt->rcuts[T1] + this->gridt->rcuts[T2];
 
                         if(distance < rcut)
                         {

diff --git a/source/module_hamilt_lcao/module_gint/gint_k_sparse.cpp b/source/module_hamilt_lcao/module_gint/gint_k_sparse.cpp
@@ -322,7 +322,7 @@ void Gint_k::cal_vlocal_R_sparseMatrix(const int &current_spin, const double &sp
                         Atom* atom2 = &ucell.atoms[T2];
                         dtau = gdriver.getAdjacentTau(ad) - tau1;
                         double distance = dtau.norm() * ucell.lat0;
-                        double rcut = this->rcuts[T1]+this->rcuts[T2];
+                        double rcut = this->gridt->rcuts[T1] + this->gridt->rcuts[T2];
 
                         if(distance < rcut)
                         {

diff --git a/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp b/source/module_hamilt_lcao/module_gint/gint_k_sparse1.cpp
@@ -368,7 +368,7 @@ void Gint_k::cal_dvlocal_R_sparseMatrix(const int &current_spin, const double &s
                         Atom* atom2 = &ucell.atoms[T2];
                         dtau = gdriver.getAdjacentTau(ad) - tau1;
                         double distance = dtau.norm() * ucell.lat0;
-                        double rcut = this->rcuts[T1] + this->rcuts[T2];
+                        double rcut = this->gridt->rcuts[T1] + this->gridt->rcuts[T2];
 
                         if(distance < rcut)
                         {