bfgs_trad

Author: 19hello

source/module_relax/CMakeLists.txt

@@ -18,7 +18,6 @@ add_library(
     relax_old/lattice_change_basic.cpp
     relax_old/lattice_change_cg.cpp
     relax_old/lattice_change_methods.cpp
-    
 )
 
 if(ENABLE_COVERAGE)

source/module_relax/relax_driver.cpp

@@ -16,11 +16,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
 
     if (PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax" )
     {
-        /*if(PARAM.inp.relax_method=="bfgs_trad")
-        {
-            bfgs_trad.allocate(GlobalC::ucell.nat);
-        }
-        else*/ if (!PARAM.inp.relax_new)
+        if (!PARAM.inp.relax_new)
         {
             rl_old.init_relax(GlobalC::ucell.nat);
         }
@@ -30,7 +26,6 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
         }
     }
 
-
     this->istep = 1;
     int force_step = 1; // pengfei Li 2018-05-14
     int stress_step = 1;
@@ -82,12 +77,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
 
             if (PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax")
             {
-                /*if(PARAM.inp.relax_method == "bfgs_trad")
-                {   
-                    stop=bfgs_trad.relax_step(force,GlobalC::ucell);
-                }
-
-                else*/ if (PARAM.inp.relax_new)
+                if (PARAM.inp.relax_new)
                 {
                     stop = rl.relax_step(force, stress, this->etot);
                 }
@@ -100,9 +90,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
                                              stress,
                                              force_step,
                                              stress_step); // pengfei Li 2018-05-14
-                }
-                
-                
+                }         
                 // print structure
                 // changelog 20240509
                 // because I move out the dependence on GlobalV from UnitCell::print_stru_file

source/module_relax/relax_old/bfgs.cpp

@@ -33,14 +33,9 @@ void BFGS::allocate(const int _size) // initialize H0、H、pos0、force0、forc
 
 void BFGS::relax_step(ModuleBase::matrix _force,UnitCell& ucell) 
 {
-    std::cout<<"enter Step"<<std::endl;
-    if(sign)
-    {
-        
-    }
-    std::cout<<"enter Step1"<<std::endl;
+    //std::cout<<"enter Step"<<std::endl;
     ucell.ionic_position_updated = true;
-    for(int i = 0; i < _force.nr; i++)
+    /*for(int i = 0; i < _force.nr; i++)
     {
 
         for(int j=0;j<_force.nc;j++)
@@ -49,15 +44,15 @@ void BFGS::relax_step(ModuleBase::matrix _force,UnitCell& ucell)
             std::cout<<force[i][j]<<' ';
         }
         std::cout<<std::endl;
-    }
+    }*/
     //std::cout<<"enter Step0"<<std::endl;
     //std::cout<<size<<std::endl;
     //GetPos(ucell);
     this->PrepareStep(force,pos,H,pos0,force0,steplength,dpos);
     //std::cout<<"enter Step1"<<std::endl;
     this->DetermineStep(steplength,dpos,maxstep);
 
-    std::cout<<"enter Step2"<<std::endl;
+    //std::cout<<"enter Step2"<<std::endl;
     /*for(int i=0;i<size;i++)
     {
         for(int j=0;j<3;j++)
@@ -289,7 +284,7 @@ void BFGS::IsRestrain(std::vector<std::vector<double>>& dpos)
             }
         }
     }
-    std::cout<<a<<std::endl;
+    //std::cout<<a<<std::endl;
     Ions_Move_Basic::converged = a<0.00001;
 }
 // matrix methods