add unittest for the update_pos_tau

Author: A-006

source/module_cell/test/unitcell_test_para.cpp

@@ -153,7 +153,7 @@ TEST_F(UcellTest, UpdatePosTau)
     }
     delete[] pos_in;
 }
-TEST_F(UcellTest, UpdatePosTaud)
+TEST_F(UcellTest, UpdatePosTaud_pointer)
 {
     double* pos_in = new double[ucell->nat * 3];
     ModuleBase::Vector3<double>* tmp = new ModuleBase::Vector3<double>[ucell->nat];
@@ -181,6 +181,37 @@ TEST_F(UcellTest, UpdatePosTaud)
     delete[] pos_in;
 }
 
+//test update_pos_taud with ModuleBase::Vector3<double> version
+TEST_F(UcellTest, UpdatePosTaud_Vector3)
+{
+    ModuleBase::Vector3<double>* pos_in = new ModuleBase::Vector3<double>[ucell->nat];
+    ModuleBase::Vector3<double>* tmp = new ModuleBase::Vector3<double>[ucell->nat];
+    ucell->set_iat2itia();
+    for (int iat = 0; iat < ucell->nat; ++iat)
+    {
+        for (int ik = 0; ik < 3; ++ik)
+        {
+            pos_in[iat][ik] = 0.01;
+        }
+        int it=0;
+        int ia=0;
+        ucell->iat2iait(iat, &ia, &it);
+        tmp[iat] = ucell->atoms[it].taud[ia];
+    }
+    unitcell::update_pos_taud(ucell->lat,pos_in,ucell->ntype,
+                              ucell->nat,ucell->atoms);
+    for (int iat = 0; iat < ucell->nat; ++iat)
+    {
+        int it, ia;
+        ucell->iat2iait(iat, &ia, &it);
+        for (int ik = 0; ik < 3; ++ik)
+        {
+            EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia][ik], tmp[iat][ik] + 0.01);
+        }
+    }
+    delete[] tmp;
+    delete[] pos_in;
+}
 TEST_F(UcellTest, ReadPseudo)
 {
     PARAM.input.pseudo_dir = pp_dir;

source/module_cell/update_cell.cpp

@@ -374,9 +374,8 @@ void update_pos_tau(const Lattice& lat,
     bcast_atoms_tau(atoms, ntype);
 }
 
-template <typename T>
 void update_pos_taud(const Lattice& lat,
-                     const T* posd_in,
+                     const double* posd_in,
                      const int ntype,
                      const int nat,
                      Atom* atoms)
@@ -408,9 +407,9 @@ void update_pos_taud(const Lattice& lat,
                      Atom* atoms)
 {
     int iat = 0;
-    for (int it = 0; it < this->ntype; it++) 
+    for (int it = 0; it < ntype; it++) 
     {
-        Atom* atom = &this->atoms[it];
+        Atom* atom = &atoms[it];
         for (int ia = 0; ia < atom->na; ia++) 
         {
             for (int ik = 0; ik < 3; ++ik) 
@@ -421,9 +420,9 @@ void update_pos_taud(const Lattice& lat,
             iat++;
         }
     }
-    assert(iat == this->nat);
-    unitcell::periodic_boundary_adjustment(this->atoms,this->latvec, this->ntype);
-    this->bcast_atoms_tau();
+    assert(iat == nat);
+    periodic_boundary_adjustment(atoms,lat.latvec,ntype);
+    bcast_atoms_tau(atoms, ntype);
 }
 
 void periodic_boundary_adjustment(Atom* atoms,