add unittest for update_pos_tau

Author: A-006

source/module_cell/test/unitcell_test_para.cpp

@@ -14,7 +14,8 @@
 #include "mpi.h"
 #endif
 #include "prepare_unitcell.h"
-
+#include "../update_cell.h"
+#include "../bcast_cell.h"
 #ifdef __LCAO
 InfoNonlocal::InfoNonlocal()
 {
@@ -44,6 +45,7 @@ Magnetism::~Magnetism()
 /**
  * - Tested Functions:
  *   - UpdatePosTaud
+ *     - update_pos_tau(double* pos)
  *     - update_pos_taud(const double* pos)
  *     - bcast_atoms_tau() is also called in the above function, which calls Atom::bcast_atom with many
  *       atomic info in addition to tau
@@ -123,7 +125,34 @@ TEST_F(UcellTest, BcastUnitcell)
         EXPECT_EQ(atom_labels[1], atom_type2_expected);
     }
 }
-
+TEST_F(UcellTest, UpdatePosTau)
+{
+    double* pos_in = new double[ucell->nat * 3];
+    ucell->set_iat2itia();
+    std::fill(pos_in, pos_in + ucell->nat * 3, 0);
+    for (int iat = 0; iat < ucell->nat; ++iat)
+    {
+        int it, ia;
+        ucell->iat2iait(iat, &ia, &it);
+        for (int ik = 0; ik < 3; ++ik)
+        {
+            ucell->atoms[it].mbl[ia][ik] = true;
+            pos_in[iat * 3 + ik] = (iat * 3 + ik) / (ucell->nat * 3.0) * (ucell->lat.lat0);
+        }
+    }
+    unitcell::update_pos_tau(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].tau[ia][ik],
+                            (iat*3+ik)/(ucell->nat*3.0));
+        }
+    }
+    delete[] pos_in;
+}
 TEST_F(UcellTest, UpdatePosTaud)
 {
     double* pos_in = new double[ucell->nat * 3];
@@ -147,6 +176,7 @@ TEST_F(UcellTest, UpdatePosTaud)
         EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia].y, tmp[iat].y + 0.01);
         EXPECT_DOUBLE_EQ(ucell->atoms[it].taud[ia].z, tmp[iat].z + 0.01);
     }
+    delete[] tmp;
     delete[] pos_in;
 }
 

source/module_cell/update_cell.cpp

@@ -413,9 +413,13 @@ void periodic_boundary_adjustment(Atom* atoms,
                 atom->taud[ia].z -= 1.0;
             }
 
-            if (atom->taud[ia].x < 0 || atom->taud[ia].y < 0
-                || atom->taud[ia].z < 0 || atom->taud[ia].x >= 1.0
-                || atom->taud[ia].y >= 1.0 || atom->taud[ia].z >= 1.0) {
+            if (atom->taud[ia].x < 0 
+                || atom->taud[ia].y < 0
+                || atom->taud[ia].z < 0 
+                || atom->taud[ia].x >= 1.0
+                || atom->taud[ia].y >= 1.0 
+                || atom->taud[ia].z >= 1.0) 
+            {
                 GlobalV::ofs_warning << " it=" << it + 1 << " ia=" << ia + 1 << std::endl;
                 GlobalV::ofs_warning << "d=" << atom->taud[ia].x << " "
                                      << atom->taud[ia].y << " "

source/module_cell/update_cell.h

@@ -13,6 +13,7 @@ the functions are defined in the namespace UnitCell,
 Accually, the functions are focused on the cell-relax part functions
 of the UnitCell class.
 3. periodic_boundary_adjustment: adjust the boundary of the cell
+4. update_pos_tau: update the Cartesian coordinate  postion of the atoms
 */
 namespace unitcell
 {
@@ -21,13 +22,20 @@ namespace unitcell
     void remake_cell(Lattice& lat);
 
     void setup_cell_after_vc(UnitCell& ucell, std::ofstream& log);
-
+    
+    /**
+     * @brief check the boundary of the cell, for each atom,the taud 
+     * in three directions should be in the range of [-1,1)
+     * @param atoms: the atoms to be adjusted [in]
+     * @param latvec: the lattice of the atoms [in]
+     * @param ntype: the number of types of the atoms [in]
+    */
     void periodic_boundary_adjustment(Atom* atoms,
                                       const ModuleBase::Matrix3& latvec,
                                       const int ntype);
 
     /** 
-    * update the position and tau of the atoms
+    * @brief update the position and tau of the atoms
     * 
     * @param lat: the lattice of the atoms [in]
     * @param pos: the position of the atoms [in]