delete ucell referenc in update_pos_tau

Author: A-006

source/module_cell/update_cell.cpp

@@ -346,8 +346,7 @@ void setup_cell_after_vc(UnitCell& ucell, std::ofstream& log) {
     return;
 }
 
-void update_pos_tau(UnitCell& ucell,
-                    const Lattice& lat,
+void update_pos_tau(const Lattice& lat,
                     const double* pos,
                     const int ntype,
                     const int nat,

source/module_cell/update_cell.h

@@ -29,17 +29,13 @@ namespace unitcell
     /** 
     * update the position and tau of the atoms
     * 
-    * temprarily use refernce to ucell,it will be change after the 
-    * bcast_atoms_tau has been implemented
-    * 
-    * @param atoms: the atoms to be updated [out]
     * @param lat: the lattice of the atoms [in]
     * @param pos: the position of the atoms [in]
     * @param ntype: the number of types of the atoms [in]
     * @param nat: the number of atoms [in]
+    * @param atoms: the atoms to be updated [out]
     */
-    void update_pos_tau(UnitCell& ucell,
-                        const Lattice& lat,
+    void update_pos_tau(const Lattice& lat,
                         const double* pos,
                         const int ntype,
                         const int nat,

source/module_relax/relax_old/bfgs.cpp

@@ -334,7 +334,7 @@ void BFGS::UpdatePos(UnitCell& ucell)
     }
     std::cout<<std::endl;
     int k=0;
-    unitcell::update_pos_tau(ucell,ucell.lat,a,ucell.ntype,ucell.nat,ucell.atoms);
+    unitcell::update_pos_tau(ucell.lat,a,ucell.ntype,ucell.nat,ucell.atoms);
     /*double move_ion[3*size];
     ModuleBase::zeros(move_ion, size*3);
 

source/module_relax/relax_old/ions_move_basic.cpp

@@ -105,7 +105,7 @@ void Ions_Move_Basic::move_atoms(UnitCell &ucell, double *move, double *pos)
             pos[i] += move[i];
         }
     }
-    unitcell::update_pos_tau(ucell,ucell.lat,pos,ucell.ntype,ucell.nat,ucell.atoms);
+    unitcell::update_pos_tau(ucell.lat,pos,ucell.ntype,ucell.nat,ucell.atoms);
 
     //--------------------------------------------
     // Print out the structure file.

tests/integrate/Autotest.sh

@@ -1,7 +1,7 @@
 #!/bin/bash
 
 # ABACUS executable path
-abacus=abacus
+abacus=/home/liutao/github/abacus-develop/build/abacus
 # number of MPI processes
 np=4
 nt=$OMP_NUM_THREADS # number of OpenMP threads, default is $OMP_NUM_THREADS

tests/integrate/CASES_CPU.txt

@@ -1,4 +1,3 @@
-101_PW_15_f_pseudopots
 101_PW_15_lowz
 101_PW_15_pseudopots
 101_PW_15_pseudopots_LDA