From 9cc044e3b2f261df173876376609c530aea14cf8 Mon Sep 17 00:00:00 2001
From: dzzz2001 <153698752+dzzz2001@users.noreply.github.com>
Date: Sat, 23 Nov 2024 11:31:58 +0800
Subject: [PATCH] Refactor: remove some unused variables in module_gint (#5568)

* remove some unused variables

* small change

* remove some redundant lines

* modify the class interface of grid_meshk

* remove grid_index.h

* modify some comment

* [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>
---
 source/module_base/vector3.h                  |  3 ++
 source/module_hamilt_lcao/module_gint/gint.h  |  4 --
 .../module_gint/gint_gamma_env.cpp            |  1 -
 .../module_gint/gint_k_env.cpp                |  7 +---
 .../module_gint/gint_vl.cpp                   | 17 ++------
 .../module_gint/gint_vl_cpu_interface.cpp     | 16 +++----
 .../module_gint/grid_index.h                  | 20 ---------
 .../module_gint/grid_meshcell.h               |  6 ++-
 .../module_gint/grid_meshk.cpp                | 42 ++++++++-----------
 .../module_gint/grid_meshk.h                  | 22 +++++-----
 .../module_gint/grid_technique.h              | 17 --------
 .../module_gint/gtask_force.cpp               | 16 ++-----
 .../module_gint/gtask_rho.cpp                 | 16 ++-----
 .../module_gint/gtask_vl.cpp                  | 11 ++---
 .../module_gint/mult_psi_dmr.cpp              | 21 ++--------
 15 files changed, 65 insertions(+), 154 deletions(-)
 delete mode 100644 source/module_hamilt_lcao/module_gint/grid_index.h

diff --git a/source/module_base/vector3.h b/source/module_base/vector3.h
index 504adf5804..fda97c5482 100644
--- a/source/module_base/vector3.h
+++ b/source/module_base/vector3.h
@@ -36,6 +36,9 @@ template <class T> class Vector3
     Vector3(const Vector3<T> &v) : x(v.x), y(v.y), z(v.z){}; // Peize Lin add 2018-07-16   
     explicit Vector3(const std::array<T,3> &v) :x(v[0]), y(v[1]), z(v[2]){}
 
+    template <typename U>
+    explicit Vector3(const Vector3<U>& other) : x(static_cast<T>(other.x)), y(static_cast<T>(other.y)), z(static_cast<T>(other.z)) {}
+
     Vector3(Vector3<T> &&v) noexcept : x(v.x), y(v.y), z(v.z) {}
 
     /**
diff --git a/source/module_hamilt_lcao/module_gint/gint.h b/source/module_hamilt_lcao/module_gint/gint.h
index dc991de6b1..b0601af2d5 100644
--- a/source/module_hamilt_lcao/module_gint/gint.h
+++ b/source/module_hamilt_lcao/module_gint/gint.h
@@ -133,7 +133,6 @@ class Gint {
 
     //! calculate local potential contribution to the Hamiltonian
     //! na_grid: how many atoms on this (i,j,k) grid
-    //! block_iw: dim is [na_grid], index of wave function for each block
     //! block_size: dim is [block_size], number of columns of a band
     //! block_index: dim is [na_grid+1], total number of atomic orbitals
     //! grid_index: index of grid group, for tracing iat
@@ -141,11 +140,9 @@ class Gint {
     //! psir_ylm: dim is [bxyz][LD_pool]
     //! psir_vlbr3: dim is [bxyz][LD_pool]
     //! hR: HContainer for storing the <phi_0|V|phi_R> matrix elements
-
     void cal_meshball_vlocal(
         const int na_grid,
         const int LD_pool,
-        const int* const block_iw,
         const int* const block_size,
         const int* const block_index,
         const int grid_index,
@@ -154,7 +151,6 @@ class Gint {
         const double* const* const psir_vlbr3,
         hamilt::HContainer<double>* hR);
 
-
     //! in gint_fvl.cpp
     //! calculate vl contributuion to force & stress via grid integrals
     void gint_kernel_force(const int na_grid,
diff --git a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp b/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp
index 666a715895..708fea818a 100644
--- a/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp
+++ b/source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp
@@ -19,7 +19,6 @@ void Gint_Gamma::cal_env(const double* wfc, double* rho, UnitCell& ucell)
     }
     const int nbx = this->gridt->nbx;
     const int nby = this->gridt->nby;
-    const int nbz_start = this->gridt->nbzp_start;
     const int nbz = this->gridt->nbzp;
     const int ncyz = this->ny * this->nplane; // mohan add 2012-03-25
     const int bxyz = this->bxyz;
diff --git a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp b/source/module_hamilt_lcao/module_gint/gint_k_env.cpp
index a844205516..b6510a0a51 100644
--- a/source/module_hamilt_lcao/module_gint/gint_k_env.cpp
+++ b/source/module_hamilt_lcao/module_gint/gint_k_env.cpp
@@ -6,6 +6,7 @@
 #include "module_basis/module_ao/ORB_read.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_base/array_pool.h"
+#include "module_base/vector3.h"
 
 void Gint_k::cal_env_k(int ik,
                        const std::complex<double>* psi_k,
@@ -26,7 +27,6 @@ void Gint_k::cal_env_k(int ik,
     }
     const int nbx = this->gridt->nbx;
     const int nby = this->gridt->nby;
-    const int nbz_start = this->gridt->nbzp_start;
     const int nbz = this->gridt->nbzp;
     const int ncyz = this->ny * this->nplane; // mohan add 2012-03-25
 
@@ -88,10 +88,7 @@ void Gint_k::cal_env_k(int ik,
 
                 // find R by which_unitcell and cal kphase
                 const int id_ucell = this->gridt->which_unitcell[mcell_index1];
-                const int Rx = this->gridt->ucell_index2x[id_ucell] + this->gridt->min_ucell_para[0];
-                const int Ry = this->gridt->ucell_index2y[id_ucell] + this->gridt->min_ucell_para[1];
-                const int Rz = this->gridt->ucell_index2z[id_ucell] + this->gridt->min_ucell_para[2];
-                ModuleBase::Vector3<double> R((double)Rx, (double)Ry, (double)Rz);
+                ModuleBase::Vector3<double> R(this->gridt->get_ucell_coords(id_ucell));
                 // std::cout << "kvec_d: " << kvec_d[ik].x << " " << kvec_d[ik].y << " " << kvec_d[ik].z << std::endl;
                 // std::cout << "kvec_c: " << kvec_c[ik].x << " " << kvec_c[ik].y << " " << kvec_c[ik].z << std::endl;
                 // std::cout << "R: " << R.x << " " << R.y << " " << R.z << std::endl;
diff --git a/source/module_hamilt_lcao/module_gint/gint_vl.cpp b/source/module_hamilt_lcao/module_gint/gint_vl.cpp
index 826c8730e0..da33737c3c 100644
--- a/source/module_hamilt_lcao/module_gint/gint_vl.cpp
+++ b/source/module_hamilt_lcao/module_gint/gint_vl.cpp
@@ -8,6 +8,7 @@
 #include "module_base/blas_connector.h"
 #include "module_base/timer.h"
 #include "module_base/array_pool.h"
+#include "module_base/vector3.h"
 //#include <mkl_cblas.h>
 
 #ifdef _OPENMP
@@ -22,7 +23,6 @@
 void Gint::cal_meshball_vlocal(
 	const int na_grid,  					    // how many atoms on this (i,j,k) grid
 	const int LD_pool,
-	const int*const block_iw,				    // block_iw[na_grid],	index of wave functions for each block
 	const int*const block_size, 			    // block_size[na_grid],	number of columns of a band
 	const int*const block_index,		    	// block_index[na_grid+1], count total number of atomis orbitals
 	const int grid_index,                       // index of grid group, for tracing global atom index
@@ -41,18 +41,14 @@ void Gint::cal_meshball_vlocal(
 		const int bcell1 = mcell_index + ia1;
 		const int iat1 = this->gridt->which_atom[bcell1];
 		const int id1 = this->gridt->which_unitcell[bcell1];
-		const int r1x = this->gridt->ucell_index2x[id1];
-		const int r1y = this->gridt->ucell_index2y[id1];
-		const int r1z = this->gridt->ucell_index2z[id1];
+		const ModuleBase::Vector3<int> r1 = this->gridt->get_ucell_coords(id1);
 
 		for(int ia2=0; ia2<na_grid; ++ia2)
 		{
 			const int bcell2 = mcell_index + ia2;
 			const int iat2= this->gridt->which_atom[bcell2];
 			const int id2 = this->gridt->which_unitcell[bcell2];
-			const int r2x = this->gridt->ucell_index2x[id2];
-			const int r2y = this->gridt->ucell_index2y[id2];
-			const int r2z = this->gridt->ucell_index2z[id2];
+			const ModuleBase::Vector3<int> r2 = this->gridt->get_ucell_coords(id2);
 
 			if(iat1<=iat2)
 			{
@@ -77,12 +73,7 @@ void Gint::cal_meshball_vlocal(
                 const int ib_length = last_ib-first_ib;
                 if(ib_length<=0) { continue; }
 
-				// calculate the BaseMatrix of <iat1, iat2, R> atom-pair
-				const int dRx = r1x - r2x;
-            	const int dRy = r1y - r2y;
-            	const int dRz = r1z - r2z;
-
-				const auto tmp_matrix = hR->find_matrix(iat1, iat2, dRx, dRy, dRz);
+				const auto tmp_matrix = hR->find_matrix(iat1, iat2, r1-r2);
 				if (tmp_matrix == nullptr)
 				{
 					continue;
diff --git a/source/module_hamilt_lcao/module_gint/gint_vl_cpu_interface.cpp b/source/module_hamilt_lcao/module_gint/gint_vl_cpu_interface.cpp
index 670d4afec7..c7629ba387 100644
--- a/source/module_hamilt_lcao/module_gint/gint_vl_cpu_interface.cpp
+++ b/source/module_hamilt_lcao/module_gint/gint_vl_cpu_interface.cpp
@@ -72,7 +72,7 @@ void Gint::gint_kernel_vlocal(Gint_inout* inout) {
             //integrate (psi_mu*v(r)*dv) * psi_nu on grid
             //and accumulates to the corresponding element in Hamiltonian
             this->cal_meshball_vlocal(
-                na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index, 
+                na_grid, LD_pool, block_size.data(), block_index.data(), grid_index, 
                 cal_flag.get_ptr_2D(),psir_ylm.get_ptr_2D(), psir_vlbr3.get_ptr_2D(),
                 &hRGint_thread);
         }
@@ -158,13 +158,13 @@ void Gint::gint_kernel_dvlocal(Gint_inout* inout) {
 	//integrate (psi_mu*v(r)*dv) * psi_nu on grid
 	//and accumulates to the corresponding element in Hamiltonian
         this->cal_meshball_vlocal(na_grid, LD_pool, block_size.data(), block_index.data(),
-                                    block_iw.data(), grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
+                                    grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
                                     dpsir_ylm_x.get_ptr_2D(), &pvdpRx_thread);
         this->cal_meshball_vlocal(na_grid, LD_pool, block_size.data(), block_index.data(),
-                                    block_iw.data(), grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
+                                    grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
                                     dpsir_ylm_y.get_ptr_2D(), &pvdpRy_thread);
         this->cal_meshball_vlocal(na_grid, LD_pool, block_size.data(), block_index.data(),
-                                    block_iw.data(), grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
+                                    grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
                                     dpsir_ylm_z.get_ptr_2D(), &pvdpRz_thread);
     }
     #pragma omp critical(gint_k)
@@ -281,18 +281,18 @@ void Gint::gint_kernel_vlocal_meta(Gint_inout* inout) {
         //integrate (psi_mu*v(r)*dv) * psi_nu on grid
         //and accumulates to the corresponding element in Hamiltonian
         this->cal_meshball_vlocal(
-            na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
+            na_grid, LD_pool, block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
             psir_ylm.get_ptr_2D(), psir_vlbr3.get_ptr_2D(), &hRGint_thread);
         //integrate (d/dx_i psi_mu*vk(r)*dv) * (d/dx_i psi_nu) on grid (x_i=x,y,z)
         //and accumulates to the corresponding element in Hamiltonian
         this->cal_meshball_vlocal(
-            na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
+            na_grid, LD_pool, block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
             dpsir_ylm_x.get_ptr_2D(), dpsix_vlbr3.get_ptr_2D(), &hRGint_thread);
         this->cal_meshball_vlocal(
-            na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
+            na_grid, LD_pool, block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
             dpsir_ylm_y.get_ptr_2D(), dpsiy_vlbr3.get_ptr_2D(), &hRGint_thread);
         this->cal_meshball_vlocal(
-            na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
+            na_grid, LD_pool, block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
             dpsir_ylm_z.get_ptr_2D(), dpsiz_vlbr3.get_ptr_2D(), &hRGint_thread);
     }
 
diff --git a/source/module_hamilt_lcao/module_gint/grid_index.h b/source/module_hamilt_lcao/module_gint/grid_index.h
deleted file mode 100644
index 460e82b7d9..0000000000
--- a/source/module_hamilt_lcao/module_gint/grid_index.h
+++ /dev/null
@@ -1,20 +0,0 @@
-#include "module_base/vector3.h"
-/// index structure for grid integral module
-/// in ABACUS, this index is stored for tracing:
-/// 1. starting row and column index (mu, nu)
-/// 2. R distance from atom 1 and atom2 (dR)
-/// 3. number of orbitals for atom1 and atom2 (nw1, nw2)
-namespace gridIntegral
-{
-
-struct gridIndex
-{
-    int nnrg;
-    int mu;
-    int nu;
-    ModuleBase::Vector3<int> dR;
-    int nw1;
-    int nw2;
-};
-
-}
\ No newline at end of file
diff --git a/source/module_hamilt_lcao/module_gint/grid_meshcell.h b/source/module_hamilt_lcao/module_gint/grid_meshcell.h
index 71d57b5e88..67a1863ed0 100644
--- a/source/module_hamilt_lcao/module_gint/grid_meshcell.h
+++ b/source/module_hamilt_lcao/module_gint/grid_meshcell.h
@@ -18,6 +18,10 @@ class Grid_MeshCell: public Grid_MeshK
 	int nbzp_start,nbzp;
 	// save the position of each meshcell.
 	std::vector<std::vector<double>> meshcell_pos;
+
+	private:
+	// latvec0 and GT are not used in current code.
+	// these two variables may be removed in the future.
 	ModuleBase::Matrix3 meshcell_latvec0;
 	ModuleBase::Matrix3 meshcell_GT;
 	
@@ -45,7 +49,7 @@ class Grid_MeshCell: public Grid_MeshK
 			const int &nbzp_in);
 
 	void init_latvec(const UnitCell &ucell);
-    void init_meshcell_pos(void);
+    void init_meshcell_pos();
 
 };
 
diff --git a/source/module_hamilt_lcao/module_gint/grid_meshk.cpp b/source/module_hamilt_lcao/module_gint/grid_meshk.cpp
index b0c491f546..65db07437f 100644
--- a/source/module_hamilt_lcao/module_gint/grid_meshk.cpp
+++ b/source/module_hamilt_lcao/module_gint/grid_meshk.cpp
@@ -31,25 +31,14 @@ int Grid_MeshK::cal_Rindex(const int &u1, const int &u2, const int &u3)const
 	return (x3 + x2 * this->nu3 + x1 * this->nu2 * this->nu3);
 }
 
-void Grid_MeshK::init_ucell_para(void)
+ModuleBase::Vector3<int> Grid_MeshK::get_ucell_coords(const int &Rindex)const
 {
-	this->max_ucell_para=std::vector<int>(3,0);
-    this->max_ucell_para[0]=this->maxu1;
-    this->max_ucell_para[1]=this->maxu2;
-    this->max_ucell_para[2]=this->maxu3;
-	
-	this->min_ucell_para=std::vector<int>(3,0);
-    this->min_ucell_para[0]=this->minu1;
-    this->min_ucell_para[1]=this->minu2;
-    this->min_ucell_para[2]=this->minu3;
-    
-	this->num_ucell_para=std::vector<int>(4,0);
-	this->num_ucell_para[0]=this->nu1;
-    this->num_ucell_para[1]=this->nu2;
-    this->num_ucell_para[2]=this->nu3;
-    this->num_ucell_para[3]=this->nutot;
-}
+	const int x = ucell_index2x[Rindex];
+	const int y = ucell_index2y[Rindex];
+	const int z = ucell_index2z[Rindex];
 
+	return ModuleBase::Vector3<int>(x, y, z);
+}
 
 void Grid_MeshK::cal_extended_cell(const int &dxe, const int &dye, const int &dze,const int& nbx, const int& nby, const int& nbz)
 {
@@ -66,8 +55,10 @@ void Grid_MeshK::cal_extended_cell(const int &dxe, const int &dye, const int &dz
 	this->minu2 = (-dye+1) / nby - 1; 
 	this->minu3 = (-dze+1) / nbz - 1; 
 
-	if(PARAM.inp.test_gridt)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"MaxUnitcell",maxu1,maxu2,maxu3);
-	if(PARAM.inp.test_gridt)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"MinUnitcell",minu1,minu2,minu3);
+	if(PARAM.inp.test_gridt) {ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"MaxUnitcell",maxu1,maxu2,maxu3);
+}
+	if(PARAM.inp.test_gridt) {ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"MinUnitcell",minu1,minu2,minu3);
+}
 
 	//--------------------------------------
 	// number of unitcell in each direction.
@@ -77,9 +68,10 @@ void Grid_MeshK::cal_extended_cell(const int &dxe, const int &dye, const int &dz
 	this->nu3 = maxu3 - minu3 + 1;
 	this->nutot = nu1 * nu2 * nu3;
 
-	init_ucell_para();
-	if(PARAM.inp.test_gridt)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"UnitCellNumber",nu1,nu2,nu3);
-	if(PARAM.inp.out_level != "m") ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"UnitCellTotal",nutot);
+	if(PARAM.inp.test_gridt) {ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"UnitCellNumber",nu1,nu2,nu3);
+}
+	if(PARAM.inp.out_level != "m") { ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"UnitCellTotal",nutot);
+}
 
 
     this->ucell_index2x = std::vector<int>(nutot, 0);
@@ -97,9 +89,9 @@ void Grid_MeshK::cal_extended_cell(const int &dxe, const int &dye, const int &dz
 				const int cell = cal_Rindex(i,j,k);	
 				assert(cell<nutot);
 
-				this->ucell_index2x[cell] = i-minu1;
-				this->ucell_index2y[cell] = j-minu2;
-				this->ucell_index2z[cell] = k-minu3;
+				this->ucell_index2x[cell] = i;
+				this->ucell_index2y[cell] = j;
+				this->ucell_index2z[cell] = k;
 
 			}
 		}
diff --git a/source/module_hamilt_lcao/module_gint/grid_meshk.h b/source/module_hamilt_lcao/module_gint/grid_meshk.h
index c541a0b20f..22f27e1c78 100644
--- a/source/module_hamilt_lcao/module_gint/grid_meshk.h
+++ b/source/module_hamilt_lcao/module_gint/grid_meshk.h
@@ -2,29 +2,23 @@
 #define GRID_MESHK_H
 #include "module_base/global_function.h"
 #include "module_base/global_variable.h"
+#include "module_base/vector3.h"
 
 class Grid_MeshK
 {
 	public:
 		Grid_MeshK();
 		~Grid_MeshK();
-		// from 1D index to unitcell.
-		std::vector<int> ucell_index2x;
-		std::vector<int> ucell_index2y;
-		std::vector<int> ucell_index2z;
-
-		// the unitcell parameters.
-		std::vector<int> max_ucell_para;
-		std::vector<int> min_ucell_para;
-		std::vector<int> num_ucell_para;
 
 		// calculate the index of unitcell.
         int cal_Rindex(const int& u1, const int& u2, const int& u3)const;
 
+		ModuleBase::Vector3<int> get_ucell_coords(const int& Rindex)const;
+
         /// move operator for the next ESolver to directly use its infomation
         Grid_MeshK& operator=(Grid_MeshK&& rhs) = default;
 
-      protected:
+      private:
 		// the max and the min unitcell.
 		int maxu1;
 		int maxu2;
@@ -40,11 +34,15 @@ class Grid_MeshK
 		int nu3;
 		int nutot;
 
+		// from 1D index to unitcell.
+		std::vector<int> ucell_index2x;
+		std::vector<int> ucell_index2y;
+		std::vector<int> ucell_index2z;
+
+		protected:
 		// calculate the extended unitcell.
 		void cal_extended_cell(const int &dxe, const int &dye, const int &dze,
 								const int& nbx, const int& nby, const int& nbz);
-		// initialize the unitcell parameters.
-		void init_ucell_para(void);
 };
 
 #endif
diff --git a/source/module_hamilt_lcao/module_gint/grid_technique.h b/source/module_hamilt_lcao/module_gint/grid_technique.h
index 6f6b5cb095..7a3eac4d19 100644
--- a/source/module_hamilt_lcao/module_gint/grid_technique.h
+++ b/source/module_hamilt_lcao/module_gint/grid_technique.h
@@ -1,7 +1,6 @@
 #ifndef GRID_TECHNIQUE_H
 #define GRID_TECHNIQUE_H
 
-#include "grid_index.h"
 #include "grid_meshball.h"
 #include "module_basis/module_ao/ORB_read.h"
 #include "module_basis/module_ao/parallel_orbitals.h"
@@ -84,9 +83,6 @@ class Grid_Technique : public Grid_MeshBall {
     std::vector<std::vector<double>> dpsi_u;
     std::vector<std::vector<double>> d2psi_u;
 
-    // indexes for nnrg -> orbital index + R index
-    std::vector<gridIntegral::gridIndex> nnrg_index;
-
     // Determine whether the grid point integration is initialized.
     bool init_malloced;
 
@@ -132,19 +128,6 @@ class Grid_Technique : public Grid_MeshBall {
     // store the information of atom pairs on this processor, used to initialize hcontainer.
     // The meaning of ijr can be referred to in the get_ijr_info function in hcontainer.cpp.
     std::vector<int> ijr_info;
-    int maxB1;
-    int maxB2;
-    int maxB3;
-
-    int minB1;
-    int minB2;
-    int minB3;
-
-    int nB1;
-    int nB2;
-    int nB3;
-
-    int nbox;
 
     void cal_max_box_index();
     // atoms on meshball
diff --git a/source/module_hamilt_lcao/module_gint/gtask_force.cpp b/source/module_hamilt_lcao/module_gint/gtask_force.cpp
index c1df50ab7e..186bf37257 100644
--- a/source/module_hamilt_lcao/module_gint/gtask_force.cpp
+++ b/source/module_hamilt_lcao/module_gint/gtask_force.cpp
@@ -3,6 +3,7 @@
 #include "gint_force_gpu.h"
 #include "module_base/ylm.h"
 #include "module_hamilt_lcao/module_gint/gint_tools.h"
+#include "module_base/vector3.h"
 namespace GintKernel
 {
 
@@ -102,12 +103,8 @@ void alloc_mult_force(const hamilt::HContainer<double>* dm,
             const int mcell_index1 = bcell_start_index + atom1;
             const int iat1 = gridt.which_atom[mcell_index1];
             const int uc1 = gridt.which_unitcell[mcell_index1];
-            const int rx1 = gridt.ucell_index2x[uc1];
-            const int ry1 = gridt.ucell_index2y[uc1];
-            const int rz1 = gridt.ucell_index2z[uc1];
+            const ModuleBase::Vector3<int> r1 = gridt.get_ucell_coords(uc1); 
             const int it1 = ucell.iat2it[iat1];
-            const int lo1
-                = gridt.trace_lo[ucell.itiaiw2iwt(it1, ucell.iat2ia[iat1], 0)];
             const int nw1 = ucell.atoms[it1].nw;
 
             for (int atom2 = 0; atom2 < gridt.how_many_atoms[grid_index];atom2++)
@@ -115,18 +112,13 @@ void alloc_mult_force(const hamilt::HContainer<double>* dm,
                 const int mcell_index2 = bcell_start_index + atom2;
                 const int iat2 = gridt.which_atom[mcell_index2];
                 const int uc2 = gridt.which_unitcell[mcell_index2];
-                const int rx2 = gridt.ucell_index2x[uc2];
-                const int ry2 = gridt.ucell_index2y[uc2];
-                const int rz2 = gridt.ucell_index2z[uc2];
-                const int offset = dm->find_matrix_offset(iat1, iat2, rx1-rx2, ry1-ry2, rz1-rz2);
+                const ModuleBase::Vector3<int> r2 = gridt.get_ucell_coords(uc2);
+                const int offset = dm->find_matrix_offset(iat1, iat2, r1-r2);
                 if (offset == -1)
                 {
                     continue;
                 }
                 const int it2 = ucell.iat2it[iat2];
-                const int lo2 = gridt.trace_lo[ucell.itiaiw2iwt(it2,
-                                                            ucell.iat2ia[iat2],
-                                                            0)];
                 const int nw2 = ucell.atoms[it2].nw;
 
                 const int mat_A_idx = (pre_atoms + atom2) * nwmax * gridt.bxyz;
diff --git a/source/module_hamilt_lcao/module_gint/gtask_rho.cpp b/source/module_hamilt_lcao/module_gint/gtask_rho.cpp
index c24e7ed11a..9a7e618b42 100644
--- a/source/module_hamilt_lcao/module_gint/gtask_rho.cpp
+++ b/source/module_hamilt_lcao/module_gint/gtask_rho.cpp
@@ -1,6 +1,7 @@
 #include "gint_rho_gpu.h"
 #include "module_base/ylm.h"
 #include "module_hamilt_lcao/module_gint/gint_tools.h"
+#include "module_base/vector3.h"
 #include "omp.h"
 namespace GintKernel
 {
@@ -85,12 +86,8 @@ void alloc_mult_dot_rho(const hamilt::HContainer<double>* dm,
             const int mcell_index1 = bcell_start_index + atom1;
             const int iat1 = gridt.which_atom[mcell_index1];
             const int uc1 = gridt.which_unitcell[mcell_index1];
-            const int rx1 = gridt.ucell_index2x[uc1];
-            const int ry1 = gridt.ucell_index2y[uc1];
-            const int rz1 = gridt.ucell_index2z[uc1];
+            const ModuleBase::Vector3<int> r1 = gridt.get_ucell_coords(uc1);
             const int it1 = ucell.iat2it[iat1];
-            const int lo1
-                = gridt.trace_lo[ucell.itiaiw2iwt(it1, ucell.iat2ia[iat1], 0)];
             const int nw1 = ucell.atoms[it1].nw;
 
             for (int atom2 = atom1; atom2 < gridt.how_many_atoms[grid_index];
@@ -99,18 +96,13 @@ void alloc_mult_dot_rho(const hamilt::HContainer<double>* dm,
                 const int mcell_index2 = bcell_start_index + atom2;
                 const int iat2 = gridt.which_atom[mcell_index2];
                 const int uc2 = gridt.which_unitcell[mcell_index2];
-                const int rx2 = gridt.ucell_index2x[uc2];
-                const int ry2 = gridt.ucell_index2y[uc2];
-                const int rz2 = gridt.ucell_index2z[uc2];
-                const int offset = dm->find_matrix_offset(iat1, iat2, rx1-rx2, ry1-ry2, rz1-rz2);
+                const ModuleBase::Vector3<int> r2 = gridt.get_ucell_coords(uc2);
+                const int offset = dm->find_matrix_offset(iat1, iat2, r1-r2);
                 if (offset == -1)
                 {
                     continue;
                 }
                 const int it2 = ucell.iat2it[iat2];
-                const int lo2 = gridt.trace_lo[ucell.itiaiw2iwt(it2,
-                                                          ucell.iat2ia[iat2],
-                                                          0)];
                 const int nw2 = ucell.atoms[it2].nw;
 
                 const int mat_A_idx = bcell_start_psir + atom2 * nwmax;
diff --git a/source/module_hamilt_lcao/module_gint/gtask_vl.cpp b/source/module_hamilt_lcao/module_gint/gtask_vl.cpp
index d4f08750a9..ba09ea0949 100644
--- a/source/module_hamilt_lcao/module_gint/gtask_vl.cpp
+++ b/source/module_hamilt_lcao/module_gint/gtask_vl.cpp
@@ -3,6 +3,7 @@
 #include "gint_vl_gpu.h"
 #include "module_base/ylm.h"
 #include "module_hamilt_lcao/module_gint/gint_tools.h"
+#include "module_base/vector3.h"
 namespace GintKernel
 {
 
@@ -97,19 +98,15 @@ void alloc_mult_vlocal(const hamilt::HContainer<double>* hRGint,
         {
             const int iat1 = gridt.which_atom[bcell_start_index + atom1];
             const int uc1 = gridt.which_unitcell[bcell_start_index + atom1];
-            const int rx1 = gridt.ucell_index2x[uc1];
-            const int ry1 = gridt.ucell_index2y[uc1];
-            const int rz1 = gridt.ucell_index2z[uc1];
+            const ModuleBase::Vector3<int> r1 = gridt.get_ucell_coords(uc1);
             const int it1 = ucell.iat2it[iat1];
 
             for (int atom2 = 0; atom2 < atom_num; atom2++)
             {
                 const int iat2 = gridt.which_atom[bcell_start_index + atom2];
                 const int uc2 = gridt.which_unitcell[bcell_start_index + atom2];
-                const int rx2 = gridt.ucell_index2x[uc2];
-                const int ry2 = gridt.ucell_index2y[uc2];
-                const int rz2 = gridt.ucell_index2z[uc2];
-                int offset = hRGint->find_matrix_offset(iat1, iat2, rx1-rx2, ry1-ry2, rz1-rz2);
+                const ModuleBase::Vector3<int> r2 = gridt.get_ucell_coords(uc2);
+                int offset = hRGint->find_matrix_offset(iat1, iat2, r1-r2);
                 if (offset == -1)
                 {
                     continue;
diff --git a/source/module_hamilt_lcao/module_gint/mult_psi_dmr.cpp b/source/module_hamilt_lcao/module_gint/mult_psi_dmr.cpp
index cdbd940672..fabe3b0773 100644
--- a/source/module_hamilt_lcao/module_gint/mult_psi_dmr.cpp
+++ b/source/module_hamilt_lcao/module_gint/mult_psi_dmr.cpp
@@ -32,14 +32,10 @@ void mult_psi_DMR(
     {
         const int bcell1 = gt.bcell_start[grid_index] + ia1;
         const int iat1 = gt.which_atom[bcell1];
-        const int T1 = ucell.iat2it[iat1];
-        const int I1 = ucell.iat2ia[iat1];
 
         //! get cell R1, this step is redundant in gamma_only case.
         const int id1 = gt.which_unitcell[bcell1];
-        const int R1x = gt.ucell_index2x[id1];
-        const int R1y = gt.ucell_index2y[id1];
-        const int R1z = gt.ucell_index2z[id1];
+        const ModuleBase::Vector3<int> r1 = gt.get_ucell_coords(id1);
 
         //! density
         if (if_symm)
@@ -74,23 +70,14 @@ void mult_psi_DMR(
         for (int ia2 = start; ia2 < na_grid; ia2++)
         {
             const int bcell2 = gt.bcell_start[grid_index] + ia2;
-            const int T2 = ucell.iat2it[gt.which_atom[bcell2]];
             const int iat2 = gt.which_atom[bcell2];
             const int id2 = gt.which_unitcell[bcell2];
- 
-            //! get cell R2, this step is redundant in gamma_only case.
-            const int R2x = gt.ucell_index2x[id2];
-            const int R2y = gt.ucell_index2y[id2];
-            const int R2z = gt.ucell_index2z[id2];
 
-            //! calculate the 'offset': R2 position relative
-            //! to R1 atom, this step is redundant in gamma_only case.
-            const int dRx = R1x - R2x;
-            const int dRy = R1y - R2y;
-            const int dRz = R1z - R2z;
+            //! get cell R2, this step is redundant in gamma_only case.
+            const ModuleBase::Vector3<int> r2 = gt.get_ucell_coords(id2);
 
             // get AtomPair
-            const auto tmp_matrix = DM->find_matrix(iat1, iat2, dRx, dRy, dRz);
+            const auto tmp_matrix = DM->find_matrix(iat1, iat2, r1-r2);
             if (tmp_matrix == nullptr)
             {
                 continue;