Refactor:remove MPI part funcs of ucell

source/driver_run.cpp

@@ -40,10 +40,10 @@ void Driver::driver_run()
     // the life of ucell should begin here, mohan 2024-05-12
     UnitCell ucell;
     ucell.setup(PARAM.inp.latname,
-                    PARAM.inp.ntype,
-                    PARAM.inp.lmaxmax,
-                    PARAM.inp.init_vel,
-                    PARAM.inp.fixed_axes);
+                PARAM.inp.ntype,
+                PARAM.inp.lmaxmax,
+                PARAM.inp.init_vel,
+                PARAM.inp.fixed_axes);
 
     ucell.setup_cell(PARAM.globalv.global_in_stru, GlobalV::ofs_running);
     Check_Atomic_Stru::check_atomic_stru(ucell, PARAM.inp.min_dist_coef);

source/module_basis/module_ao/test/ORB_unittest.cpp

@@ -28,7 +28,6 @@ void test_orb::TearDown()
 }
     ooo.clear_after_ions(OGT, ORB, 0, nproj);
     delete[] nproj;
-    delete[] orbital_fn;
     return;
 }
 
@@ -75,7 +74,7 @@ void test_orb::set_orbs()
     ORB.init(ofs_running,
                        ntype_read,
                        "./",
-                       orbital_fn,
+                       orbital_fn.data(),
                        descriptor_file,
                        lmax,
                        lcao_ecut,
@@ -114,7 +113,7 @@ void test_orb::set_files()
 
     ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "NUMERICAL_ORBITAL");
 
-    orbital_fn = new std::string[ntype_read];
+    orbital_fn.resize(ntype_read);
 
     for (int it = 0; it < ntype_read; it++)
     {

source/module_basis/module_ao/test/ORB_unittest.h

@@ -51,7 +51,7 @@ class test_orb : public testing::Test
     double randr(double Rmax);
     void gen_table_center2();
 
-    bool force_flag = 0;
+    bool force_flag = false;
     int my_rank = 0;
     int ntype_read;
 
@@ -66,7 +66,7 @@ class test_orb : public testing::Test
     int lmax = 1;
     double lat0 = 1.0;
     std::string case_dir = "./GaAs/";
-    std::string* orbital_fn;
+    std::vector<std::string> orbital_fn;
     std::string descriptor_file;
 };
 #endif

source/module_cell/bcast_cell.cpp

@@ -1,5 +1,10 @@
 #include "unitcell.h"   
-
+#include "module_base/parallel_common.h"
+#include "module_parameter/parameter.h"
+#ifdef __EXX
+#include "module_ri/serialization_cereal.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
+#endif
 namespace unitcell
 {
     void bcast_atoms_tau(Atom* atoms,
@@ -12,4 +17,105 @@ namespace unitcell
         }
     #endif
     }
+
+    void bcast_atoms_pseudo(Atom* atoms,
+                                 const int ntype)
+    {
+    #ifdef __MPI
+        MPI_Barrier(MPI_COMM_WORLD);
+        for (int i = 0; i < ntype; i++) 
+        {
+            atoms[i].bcast_atom2();
+        }
+    #endif
+    }
+
+    void bcast_Lattice(Lattice& lat)
+    {
+    #ifdef __MPI
+        MPI_Barrier(MPI_COMM_WORLD);
+        // distribute lattice parameters.
+        ModuleBase::Matrix3& latvec = lat.latvec;
+        ModuleBase::Matrix3& latvec_supercell = lat.latvec_supercell;
+        Parallel_Common::bcast_string(lat.Coordinate);
+        Parallel_Common::bcast_double(lat.lat0);
+        Parallel_Common::bcast_double(lat.lat0_angstrom);
+        Parallel_Common::bcast_double(lat.tpiba);
+        Parallel_Common::bcast_double(lat.tpiba2);
+        Parallel_Common::bcast_double(lat.omega);
+        Parallel_Common::bcast_string(lat.latName);
+
+        // distribute lattice vectors.
+        Parallel_Common::bcast_double(latvec.e11);
+        Parallel_Common::bcast_double(latvec.e12);
+        Parallel_Common::bcast_double(latvec.e13);
+        Parallel_Common::bcast_double(latvec.e21);
+        Parallel_Common::bcast_double(latvec.e22);
+        Parallel_Common::bcast_double(latvec.e23);
+        Parallel_Common::bcast_double(latvec.e31);
+        Parallel_Common::bcast_double(latvec.e32);
+        Parallel_Common::bcast_double(latvec.e33);
+
+         // distribute lattice vectors.
+        for (int i = 0; i < 3; i++)
+        {
+            Parallel_Common::bcast_double(lat.a1[i]);
+            Parallel_Common::bcast_double(lat.a2[i]);
+            Parallel_Common::bcast_double(lat.a3[i]);
+            Parallel_Common::bcast_double(lat.latcenter[i]);
+            Parallel_Common::bcast_int(lat.lc[i]);
+        }
+
+        // distribute superlattice vectors.
+        Parallel_Common::bcast_double(latvec_supercell.e11);
+        Parallel_Common::bcast_double(latvec_supercell.e12);
+        Parallel_Common::bcast_double(latvec_supercell.e13);
+        Parallel_Common::bcast_double(latvec_supercell.e21);
+        Parallel_Common::bcast_double(latvec_supercell.e22);
+        Parallel_Common::bcast_double(latvec_supercell.e23);
+        Parallel_Common::bcast_double(latvec_supercell.e31);
+        Parallel_Common::bcast_double(latvec_supercell.e32);
+        Parallel_Common::bcast_double(latvec_supercell.e33);
+
+        // distribute Change the lattice vectors or not
+    #endif
+    }
+
+    void bcast_magnetism(Magnetism& magnet, const int ntype)
+    {
+    #ifdef __MPI
+        MPI_Barrier(MPI_COMM_WORLD);
+        Parallel_Common::bcast_double(magnet.start_magnetization, ntype);
+        if (PARAM.inp.nspin == 4) 
+        {
+            Parallel_Common::bcast_double(magnet.ux_[0]);
+            Parallel_Common::bcast_double(magnet.ux_[1]);
+            Parallel_Common::bcast_double(magnet.ux_[2]);
+        }
+    #endif
+    }
+
+    void bcast_unitcell(UnitCell& ucell)
+    {
+    #ifdef __MPI
+        const int ntype = ucell.ntype;
+        Parallel_Common::bcast_int(ucell.nat);
+
+        bcast_Lattice(ucell.lat);
+        bcast_magnetism(ucell.magnet,ntype);
+        bcast_atoms_tau(ucell.atoms,ntype);
+
+        for (int i = 0; i < ntype; i++)
+        {
+            Parallel_Common::bcast_string(ucell.orbital_fn[i]);
+        }
+
+        #ifdef __EXX
+        ModuleBase::bcast_data_cereal(GlobalC::exx_info.info_ri.files_abfs,
+                                    MPI_COMM_WORLD,
+                                    0);
+        #endif
+        return;
+    #endif
+    }
 }

source/module_cell/bcast_cell.h

@@ -1,10 +1,50 @@
 #ifndef BCAST_CELL_H
 #define BCAST_CELL_H
 
+#include "module_cell/unitcell.h"
 namespace unitcell
 {
+    /**
+     * @brief broadcast the tau array of the atoms
+     * 
+     * @param atoms: the atoms to be broadcasted [in/out]
+     * @param ntype: the number of types of the atoms [in]
+     */
     void bcast_atoms_tau(Atom* atoms,
+                     const int ntype);
+
+    /**
+     * @brief broadcast the pseduo of the atoms
+     * 
+     * @param atoms: the atoms to be broadcasted [in/out]
+     * @param ntype:  the number of types of the atoms [in]
+     */
+    void bcast_atoms_pseudo(Atom* atoms,
+                            const int ntype);
+    /**
+     * @brief broadcast the lattice
+     * 
+     * @param lat: the lattice to be broadcasted [in/out]
+     */
+    void bcast_Lattice(Lattice& lat);
+
+    /**
+     * @brief broadcast the magnetism
+     * 
+     * @param magnet: the magnetism to be broadcasted [in/out]
+     * @param nytpe: the number of types of the atoms [in]
+     */
+    void bcast_magnetism(Magnetism& magnet,
                          const int ntype);
+
+    /**
+     * @brief broadcast the unitcell
+     * 
+     * @param ucell: the unitcell to be broadcasted [in/out]
+     */
+    void bcast_unitcell(UnitCell& ucell);
+
+
 }
 
 #endif // BCAST_CELL_H

source/module_cell/module_neighbor/test/prepare_unitcell.h

@@ -80,13 +80,13 @@ class UcellTestPrepare
 		delete[] ucell->atom_mass;
 		delete[] ucell->pseudo_fn;
 		delete[] ucell->pseudo_type;
-		delete[] ucell->orbital_fn;
+
 		delete[] ucell->magnet.start_magnetization; //mag set here
 		ucell->atom_label = new std::string[ucell->ntype];
 		ucell->atom_mass = new double[ucell->ntype];
 		ucell->pseudo_fn = new std::string[ucell->ntype];
 		ucell->pseudo_type = new std::string[ucell->ntype];
-		ucell->orbital_fn = new std::string[ucell->ntype];
+		ucell->orbital_fn.resize(ucell->ntype);
 		ucell->magnet.start_magnetization = new double[ucell->ntype]; //mag set here
 		ucell->magnet.ux_[0] = 0.0; // ux_ set here
 		ucell->magnet.ux_[1] = 0.0;

source/module_cell/read_atoms.cpp

@@ -20,12 +20,10 @@ int UnitCell::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running)
     delete[] atom_mass;
     delete[] pseudo_fn;
     delete[] pseudo_type;
-    delete[] orbital_fn;
     this->atom_mass  = new double[ntype]; //atom masses
     this->atom_label = new std::string[ntype]; //atom labels
     this->pseudo_fn  = new std::string[ntype]; //file name of pseudopotential
     this->pseudo_type = new std::string[ntype]; // type of pseudopotential
-    this->orbital_fn = new std::string[ntype]; // filename of orbitals
 
     std::string word;
     //==========================================

source/module_cell/test/prepare_unitcell.h

@@ -79,13 +79,13 @@ class UcellTestPrepare
 		delete[] ucell->atom_mass;
 		delete[] ucell->pseudo_fn;
 		delete[] ucell->pseudo_type;
-		delete[] ucell->orbital_fn;
+
 		delete[] ucell->magnet.start_magnetization; //mag set here
 		ucell->atom_label = new std::string[ucell->ntype];
 		ucell->atom_mass = new double[ucell->ntype];
 		ucell->pseudo_fn = new std::string[ucell->ntype];
 		ucell->pseudo_type = new std::string[ucell->ntype];
-		ucell->orbital_fn = new std::string[ucell->ntype];
+		ucell->orbital_fn.resize(ucell->ntype);
 		ucell->magnet.start_magnetization = new double[ucell->ntype]; //mag set here
 		ucell->magnet.ux_[0] = 0.0; // ux_ set here
 		ucell->magnet.ux_[1] = 0.0;

source/module_cell/test/support/mock_unitcell.cpp

@@ -17,7 +17,6 @@ UnitCell::~UnitCell() {
     delete[] atom_mass;
     delete[] pseudo_fn;
     delete[] pseudo_type;
-    delete[] orbital_fn;
     if (set_atom_flag) {
         delete[] atoms;
     }
@@ -37,10 +36,6 @@ bool UnitCell::read_atom_positions(std::ifstream& ifpos,
 bool UnitCell::judge_big_cell() const { return true; }
 void UnitCell::update_stress(ModuleBase::matrix& scs) {}
 void UnitCell::update_force(ModuleBase::matrix& fcs) {}
-#ifdef __MPI
-void UnitCell::bcast_unitcell() {}
-void UnitCell::bcast_unitcell2() {}
-#endif
 void UnitCell::set_iat2itia() {}
 void UnitCell::setup_cell(const std::string& fn, std::ofstream& log) {}
 void UnitCell::read_orb_file(int it,