add lbfgs method

Author: 19hello

source/module_relax/relax_old/bfgs.cpp

@@ -44,15 +44,15 @@ void BFGS::relax_step(const ModuleBase::matrix& _force,UnitCell& ucell)
             force[i][j]=_force(i,j)*ModuleBase::Ry_to_eV/ModuleBase::BOHR_TO_A;
         }
     }
-    std::cout<<"force"<<std::endl;
+    /*std::cout<<"force"<<std::endl;
     for(int i=0;i<size;i++)
     {
         for(int j=0;j<3;j++)
         {
             std::cout<<force[i][j]<<' ';
         }
         std::cout<<std::endl;
-    }
+    }*/
 
     int k=0;
     for(int i=0;i<ucell.ntype;i++)

source/module_relax/relax_old/test/bfgs_test.cpp

@@ -17,6 +17,7 @@ class BFGSTest : public ::testing::Test {
 
         ucell.ntype = 2;
         ucell.lat0 = 1.0;
+        ucell.nat = 10;
         ucell.atoms = new Atom[ucell.ntype];
         for (int i = 0; i < ucell.ntype; i++) {
             ucell.atoms[i].na = 5;