Merge pull request #991 from YuLiu98/develop

fix : bcast unitcell in MSST

Author: YuLiu98

source/module_cell/atom_spec.cpp

@@ -15,6 +15,9 @@ Atom::Atom()
     taud = new ModuleBase::Vector3<double>[1];
     vel = new ModuleBase::Vector3<double>[1];
     mag = new double[1];
+    angle1 = new double[1];
+    angle2 = new double[1];
+    m_loc_ = new ModuleBase::Vector3<double>[1];
     l_nchi = new int[1];
     iw2l = new int[1];
     iw2n = new int[1];
@@ -29,6 +32,9 @@ Atom::~Atom()
     delete[] taud;
     delete[] vel;
     delete[] mag;
+    delete[] angle1;
+    delete[] angle2;
+    delete[] m_loc_;
     delete[] l_nchi;
     delete[] iw2l;
     delete[] iw2n;
@@ -137,6 +143,9 @@ void Atom::bcast_atom(void)
 		delete[] taud;
 	    delete[] vel;
         delete[] mag;
+        delete[] angle1;
+        delete[] angle2;
+        delete[] m_loc_;
         tau = new ModuleBase::Vector3<double>[na];
 		taud = new ModuleBase::Vector3<double>[na];
 	    vel = new ModuleBase::Vector3<double>[na];

source/module_cell/read_atoms.cpp

@@ -570,6 +570,9 @@ bool UnitCell_pseudo::read_atom_positions(std::ifstream &ifpos, std::ofstream &o
 				delete[] atoms[it].vel;
        			delete[] atoms[it].mbl;
 				delete[] atoms[it].mag;
+                delete[] atoms[it].angle1;
+                delete[] atoms[it].angle2;
+                delete[] atoms[it].m_loc_;
        			atoms[it].tau = new ModuleBase::Vector3<double>[na];
        			atoms[it].taud = new ModuleBase::Vector3<double>[na];
 				atoms[it].vel = new ModuleBase::Vector3<double>[na];

source/module_cell/unitcell_pseudo.cpp

@@ -695,24 +695,11 @@ void UnitCell_pseudo::setup_cell_after_vc(std::ofstream &log)
         for(int ia =0;ia< atom->na;ia++)
         {
             atom->tau[ia] = atom->taud[ia] * latvec;
-/*
-#ifdef __MPI
-Parallel_Common::bcast_double( atom->tau[ia].x );
-Parallel_Common::bcast_double( atom->tau[ia].y );
-Parallel_Common::bcast_double( atom->tau[ia].z );
-Parallel_Common::bcast_double( atom->taud[ia].x );
-Parallel_Common::bcast_double( atom->taud[ia].y );
-Parallel_Common::bcast_double( atom->taud[ia].z );
-#endif
-*/
         }
     }
+    
 #ifdef __MPI
-    MPI_Barrier(MPI_COMM_WORLD);
-    for (int i=0;i<ntype;i++)
-    {
-        atoms[i].bcast_atom(); // bcast tau array
-    }
+    this->bcast_unitcell();
 #endif
 
     log << std::endl;

source/module_md/MSST.cpp

@@ -240,6 +240,9 @@ void MSST::rescale(double volume)
     ucell.latvec.e11 *= dilation[0];
     ucell.latvec.e22 *= dilation[1];
     ucell.latvec.e33 *= dilation[2];
+    ucell.a1 *= dilation[0];
+    ucell.a2 *= dilation[1];
+    ucell.a3 *= dilation[2];
 
     ucell.setup_cell_after_vc(GlobalV::ofs_running);
     MD_func::InitPos(ucell, pos);