simplify member function of biggrid_info

Author: dzzz2001

source/module_hamilt_lcao/module_gint/new_grid_tech/biggrid_info.cpp

@@ -46,4 +46,21 @@ BigGridInfo::BigGridInfo(
         }
     }
 
+    Vec3i BigGridInfo::max_ext_bgrid_num(double r) const
+    {
+        const double g1 = sqrt(biggrid_GT_.e11 * biggrid_GT_.e11
+            + biggrid_GT_.e21 * biggrid_GT_.e21
+            + biggrid_GT_.e31 * biggrid_GT_.e31);
+        const double g2 = sqrt(biggrid_GT_.e12 * biggrid_GT_.e12
+            + biggrid_GT_.e22 * biggrid_GT_.e22
+            + biggrid_GT_.e32 * biggrid_GT_.e32);
+        const double g3 = sqrt(biggrid_GT_.e13 * biggrid_GT_.e13
+            + biggrid_GT_.e23 * biggrid_GT_.e23
+            + biggrid_GT_.e33 * biggrid_GT_.e33);
+        int ext_x = static_cast<int>(r * g1) + 1;
+        int ext_y = static_cast<int>(r * g2) + 1;
+        int ext_z = static_cast<int>(r * g3) + 1;
+        return Vec3i(ext_x, ext_y, ext_z);
+    }
+
 } // namespace ModuleGint

source/module_hamilt_lcao/module_gint/new_grid_tech/biggrid_info.h

@@ -22,18 +22,23 @@ class BigGridInfo
             Vec3d biggrid_vec3,
             int nmx, int nmy, int nmz);
 
-        // getter functions
-        const Vec3d &get_vec1() const { return biggrid_vec1_; };
-        const Vec3d &get_vec2() const { return biggrid_vec2_; };
-        const Vec3d &get_vec3() const { return biggrid_vec3_; };
-        const Matrix3 &get_latvec0() const { return biggrid_latvec0_; };
-        const Matrix3 &get_GT() const { return biggrid_GT_; };
+        Vec3d get_cartesian_coord(const Vec3d& index_3d) const { return index_3d * biggrid_latvec0_; };
+        Vec3d get_cartesian_coord(const Vec3i& index_3d) const { return index_3d * biggrid_latvec0_; };
+        const Vec3d get_direct_coord(const Vec3d& cart_coord) const { return cart_coord * biggrid_GT_; };
+
+        // Return the maximum number of big grids that can fit inside a sphere of radius r,
+        // along the three lattice vector directions.
+        Vec3i max_ext_bgrid_num(double r) const;
+
+        // get number of meshgrids along three lattice directions
         int get_nmx() const { return nmx_; };
         int get_nmy() const { return nmy_; };
         int get_nmz() const { return nmz_; };
         int get_nmxyz() const { return nmxyz_; };
+
         const std::vector<Vec3d>& get_meshgrid_coords() const { return meshgrid_coords_; };
         const Vec3d& get_meshgrid_coord(int index_1d) const { return meshgrid_coords_[index_1d]; };
+
         std::shared_ptr<const MeshGridInfo> get_meshgrid_info() const { return meshgrid_info_; };
 
         // get the 3D index of a meshgrid in the big grid from the 1D index

source/module_hamilt_lcao/module_gint/new_grid_tech/gint_info.cpp

@@ -62,17 +62,6 @@ void GintInfo::init_atoms_(int ntype, const Atom* atoms, const Numerical_Orbital
 {
     ModuleBase::timer::tick("GintInfo", "init_atoms");
     int iat = 0;
-    const Matrix3& biggrid_GT = unitcell_info_->get_biggrid_info()->get_GT();
-    const double g1 = sqrt(biggrid_GT.e11 * biggrid_GT.e11
-        + biggrid_GT.e21 * biggrid_GT.e21
-        + biggrid_GT.e31 * biggrid_GT.e31);
-    const double g2 = sqrt(biggrid_GT.e12 * biggrid_GT.e12
-        + biggrid_GT.e22 * biggrid_GT.e22
-        + biggrid_GT.e32 * biggrid_GT.e32);
-    const double g3 = sqrt(biggrid_GT.e13 * biggrid_GT.e13
-        + biggrid_GT.e23 * biggrid_GT.e23
-        + biggrid_GT.e33 * biggrid_GT.e33);
-
     is_atom_in_proc_.resize(ucell_->nat, false);
     atoms_.resize(ucell_->nat);
 
@@ -83,9 +72,7 @@ void GintInfo::init_atoms_(int ntype, const Atom* atoms, const Numerical_Orbital
         const auto *orb = &Phi[i];
 
         // rcut extends to the maximum big grids in x, y, z directions
-        int ext_bgrid_x = static_cast<int>(atom.Rcut * g1) + 1;
-        int ext_bgrid_y = static_cast<int>(atom.Rcut * g2) + 1;
-        int ext_bgrid_z = static_cast<int>(atom.Rcut * g3) + 1;
+        Vec3i ext_bgrid = biggrid_info_->max_ext_bgrid_num(atom.Rcut);
 
         for(int j = 0; j < atom.na; j++)
         {
@@ -99,18 +86,16 @@ void GintInfo::init_atoms_(int ntype, const Atom* atoms, const Numerical_Orbital
             const Vec3d delta(fraction.x - atom_bgrid_idx.x,
                               fraction.y - atom_bgrid_idx.y,
                               fraction.z - atom_bgrid_idx.z);
-            const Vec3d tau_in_biggrid = delta.x * unitcell_info_->get_biggrid_info()->get_vec1() +
-                                         delta.y * unitcell_info_->get_biggrid_info()->get_vec2() +
-                                         delta.z * unitcell_info_->get_biggrid_info()->get_vec3();
+            const Vec3d tau_in_biggrid = biggrid_info_->get_cartesian_coord(delta);
 
             const Vec3i ucell_idx_atom = unitcell_info_->get_unitcell_idx(atom_bgrid_idx);
             auto& r_to_atom = atoms_[iat];
 
-            for(int bgrid_x = atom_bgrid_idx.x - ext_bgrid_x; bgrid_x <= atom_bgrid_idx.x + ext_bgrid_x; bgrid_x++)
+            for(int bgrid_x = atom_bgrid_idx.x - ext_bgrid.x; bgrid_x <= atom_bgrid_idx.x + ext_bgrid.x; bgrid_x++)
             {
-                for(int bgrid_y = atom_bgrid_idx.y - ext_bgrid_y; bgrid_y <= atom_bgrid_idx.y + ext_bgrid_y; bgrid_y++)
+                for(int bgrid_y = atom_bgrid_idx.y - ext_bgrid.y; bgrid_y <= atom_bgrid_idx.y + ext_bgrid.y; bgrid_y++)
                 {
-                    for(int bgrid_z = atom_bgrid_idx.z - ext_bgrid_z; bgrid_z <= atom_bgrid_idx.z + ext_bgrid_z; bgrid_z++)
+                    for(int bgrid_z = atom_bgrid_idx.z - ext_bgrid.z; bgrid_z <= atom_bgrid_idx.z + ext_bgrid.z; bgrid_z++)
                     {
                         // get the extended biggrid idx of the affected biggrid
                         const Vec3i ext_bgrid_idx(bgrid_x, bgrid_y, bgrid_z);

source/module_hamilt_lcao/module_gint/new_grid_tech/meshgrid_info.h

@@ -37,8 +37,9 @@ class MeshGridInfo
                 meshgrid_volume_ = std::abs(meshgrid_latvec0_.Det());
             };
 
-        const double get_volume() const { return meshgrid_volume_; };
-        const Vec3d get_cartesian_coord(Vec3i index_3d) const { return index_3d * meshgrid_latvec0_; };
+        double get_volume() const { return meshgrid_volume_; };
+        Vec3d get_cartesian_coord(const Vec3i& index_3d) const { return index_3d * meshgrid_latvec0_; };
+        Vec3d get_direct_coord(const Vec3d& cart_coord) const { return cart_coord * meshgrid_GT_; }
 
     private:
         // basis vectors of meshgrid

source/module_hamilt_lcao/module_gint/new_grid_tech/unitcell_info.h

@@ -21,9 +21,6 @@ class UnitCellInfo
             int nmx, int nmy, int nmz);
 
         // getter functions
-        const Vec3d &get_vec1() const { return unitcell_vec1_; };
-        const Vec3d &get_vec2() const { return unitcell_vec2_; };
-        const Vec3d &get_vec3() const { return unitcell_vec3_; };
         int get_nbx() const { return nbx_; };
         int get_nby() const { return nby_; };
         int get_nbz() const { return nbz_; };
@@ -54,7 +51,7 @@ class UnitCellInfo
         // get the cartesian coordinate of a big grid in the unit cell from the 3D index
         Vec3d get_biggrid_coord(Vec3i index_3d) const
         {
-            return index_3d * biggrid_info_->get_latvec0();
+            return biggrid_info_->get_cartesian_coord(index_3d);
         };
 
         // get the cartesian coordinate of a big grid in the unit cell from the 1D index
@@ -66,11 +63,11 @@ class UnitCellInfo
         // get the 3D index of a big grid in the unit cell from the cartesian coordinate
         Vec3i get_biggrid_idx_3d(const Vec3d coord) const
         {   
-            Vec3d biggrid_idx_double = coord * biggrid_info_->get_GT();
+            Vec3d direct_coord = biggrid_info_->get_direct_coord(coord);
             return Vec3i(
-                static_cast<int>(floor(biggrid_idx_double.x)),
-                static_cast<int>(floor(biggrid_idx_double.y)),
-                static_cast<int>(floor(biggrid_idx_double.z)));
+                static_cast<int>(floor(direct_coord.x)),
+                static_cast<int>(floor(direct_coord.y)),
+                static_cast<int>(floor(direct_coord.z)));
         };
 
         // Get the relative Cartesian coordinates of big grid A relative to big grid B