modify back atom_tau

Author: A-006

source/module_cell/atom_spec.cpp

@@ -146,7 +146,7 @@ void Atom::bcast_atom()
     return;
 }
 
-void Atom::bcast_atom2()
+void Atom::bcast_atom_()
 {
     this->ncpp.bcast_atom_pseudo();
 }

source/module_cell/bcast_cell.cpp

@@ -7,7 +7,7 @@
 #endif
 namespace unitcell
 {
-    void bcast_atoms(Atom* atoms,
+    void bcast_atoms_tau(Atom* atoms,
                          const int ntype)
     {
     #ifdef __MPI
@@ -17,6 +17,17 @@ namespace unitcell
         }
     #endif
     }
+    
+    void bcast_atoms_ncpp_pesudo(Atom* atoms,
+                                 const int ntype)
+    {
+    #ifndef __MPI
+        for (int i = 0; i < ntype; i++) 
+        {
+            atoms[i].bcast_atom2();
+        }
+    #endif
+    }
 
     void bcast_Lattice(Lattice& lat)
     {
@@ -86,10 +97,10 @@ namespace unitcell
     #ifdef __MPI
         const int ntype = ucell.ntype;
         Parallel_Common::bcast_int(ucell.nat);
-    
+        
         bcast_Lattice(ucell.lat);
         bcast_magnetism(ucell.magnet,ntype);
-        bcast_atoms(ucell.atoms,ntype);
+        bcast_atoms_tau(ucell.atoms,ntype);
 
         if(ucell.orbital_fn == nullptr)
         {

source/module_cell/bcast_cell.h

@@ -10,8 +10,16 @@ namespace unitcell
      * @param atoms: the atoms to be broadcasted [in/out]
      * @param ntype: the number of types of the atoms [in]
      */
-    void bcast_atoms(Atom* atoms,
-                         const int ntype);
+    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_pseduo(Atom* atoms,
+                            const int ntype);
     /**
      * @brief broadcast the lattice
      * 
@@ -34,6 +42,8 @@ namespace unitcell
      * @param ucell: the unitcell to be broadcasted [in/out]
      */
     void bcast_unitcell(UnitCell& ucell);
+
+
 }
 
 #endif // BCAST_CELL_H

source/module_cell/test/support/mock_unitcell.cpp

@@ -36,7 +36,7 @@ bool UnitCell::read_atom_positions(std::ifstream& ifpos,
 void UnitCell::update_pos_taud(double* posd_in) {}
 void UnitCell::update_pos_taud(const ModuleBase::Vector3<double>* posd_in) {}
 void UnitCell::update_vel(const ModuleBase::Vector3<double>* vel_in) {}
-void UnitCell::bcast_atoms() {}
+void UnitCell::bcast_atoms_tau() {}
 bool UnitCell::judge_big_cell() const { return true; }
 void UnitCell::update_stress(ModuleBase::matrix& scs) {}
 void UnitCell::update_force(ModuleBase::matrix& fcs) {}

source/module_cell/test/unitcell_test_para.cpp

@@ -47,7 +47,7 @@ Magnetism::~Magnetism()
  *   - UpdatePosTaud
  *     - update_pos_tau(double* pos)
  *     - update_pos_taud(const double* pos)
- *     - bcast_atoms() is also called in the above function, which calls Atom::bcast_atom with many
+ *     - bcast_atoms_tau() is also called in the above function, which calls Atom::bcast_atom with many
  *       atomic info in addition to tau
  *   - BcastUnitcell
  *     - bcast basic info of unitcell and basic info of atoms

source/module_cell/unitcell.cpp

@@ -23,10 +23,6 @@
 #ifdef USE_PAW
 #include "module_cell/module_paw/paw_cell.h"
 #endif
-#ifdef __EXX
-#include "module_hamilt_pw/hamilt_pwdft/global.h"
-#include "module_ri/serialization_cereal.h"
-#endif
 
 
 #include "update_cell.h"
@@ -232,7 +228,7 @@ void UnitCell::update_pos_taud(double* posd_in) {
     }
     assert(iat == this->nat);
     unitcell::periodic_boundary_adjustment(this->atoms,this->latvec, this->ntype);
-    this->bcast_atoms();
+    this->bcast_atoms_tau();
 }
 
 // posd_in is atomic displacements here  liuyu 2023-03-22
@@ -250,7 +246,7 @@ void UnitCell::update_pos_taud(const ModuleBase::Vector3<double>* posd_in) {
     }
     assert(iat == this->nat);
     unitcell::periodic_boundary_adjustment(this->atoms,this->latvec, this->ntype);
-    this->bcast_atoms();
+    this->bcast_atoms_tau();
 }
 
 void UnitCell::update_vel(const ModuleBase::Vector3<double>* vel_in) {
@@ -266,7 +262,7 @@ void UnitCell::update_vel(const ModuleBase::Vector3<double>* vel_in) {
 }
 
 
-void UnitCell::bcast_atoms() {
+void UnitCell::bcast_atoms_tau() {
 #ifdef __MPI
     MPI_Barrier(MPI_COMM_WORLD);
     for (int i = 0; i < ntype; i++) {

source/module_cell/unitcell.h

@@ -202,7 +202,7 @@ class UnitCell {
     void update_pos_taud(const ModuleBase::Vector3<double>* posd_in);
     void update_pos_taud(double* posd_in);
     void update_vel(const ModuleBase::Vector3<double>* vel_in);
-    void bcast_atoms();
+    void bcast_atoms_tau();
     bool judge_big_cell() const;
 
     void update_stress(ModuleBase::matrix& scs); // updates stress

source/module_cell/update_cell.cpp

@@ -371,7 +371,7 @@ void update_pos_tau(const Lattice& lat,
     }
     assert(iat == nat);
     periodic_boundary_adjustment(atoms,lat.latvec,ntype);
-    bcast_atoms(atoms, ntype);
+    bcast_atoms_tau(atoms, ntype);
 }
 
 void periodic_boundary_adjustment(Atom* atoms,

source/module_elecstate/read_pseudo.cpp

@@ -136,7 +136,7 @@ void read_pseudo(std::ofstream& ofs, UnitCell& ucell) {
     }
 
 #ifdef __MPI
-    unitcell::bcast_atoms(ucell.atoms,ucell.ntype);
+    unitcell::bcast_atoms_tau(ucell.atoms,ucell.ntype);
 #endif
 
     for (int it = 0; it < ucell.ntype; it++) {