update bfgs method

Author: 19hello

docs/advanced/input_files/input-main.md

@@ -1365,6 +1365,7 @@ These variables are used to control the geometry relaxation.
 - **Description**: The methods to do geometry optimization.
   - cg: using the conjugate gradient (CG) algorithm. Note that there are two implementations of the conjugate gradient (CG) method, see [relax_new](#relax_new).
   - bfgs: using the Broyden–Fletcher–Goldfarb–Shanno (BFGS) algorithm.
+  - bfgs_trad: using the BFGS algorithm with logic consistent with the BFGS in ASE.
   - cg_bfgs: using the CG method for the initial steps, and switching to BFGS method when the force convergence is smaller than [relax_cg_thr](#relax_cg_thr).
   - sd: using the steepest descent (SD) algorithm.
   - fire: the Fast Inertial Relaxation Engine method (FIRE), a kind of molecular-dynamics-based relaxation algorithm, is implemented in the molecular dynamics (MD) module. The algorithm can be used by setting [calculation](#calculation) to `md` and [md_type](#md_type) to `fire`. Also ionic velocities should be set in this case. See [fire](../md.md#fire) for more details.

docs/advanced/opt.md

@@ -24,6 +24,10 @@ The [BFGS method](https://en.wikipedia.org/wiki/Broyden%E2%80%93Fletcher%E2%80%9
 
 In ABACUS, we implemented the BFGS method for doing fixed-cell structural relaxation.
 
+### BFGS_TRAD method
+
+The BFGS_TRAD method is an algorithm implemented in ABACUS, referencing the BFGS method from ASE. The previous BFGS method in Abacus did not perform well for some tests and the updated BFGS_TRAD method now produces results that are consistent with the BFGS method in ASE. In cases where the previous BFGS method could not converge within a limited number of steps, the BFGS_TRAD method can successfully converge. 
+
 ### SD method
 
 The [SD (steepest descent) method](https://en.wikipedia.org/wiki/Gradient_descent) is one of the simplest first-order optimization methods, where in each step the motion is along the direction of the gradient, where the function descents the fastest.

source/module_relax/relax_old/bfgs.cpp

@@ -24,7 +24,7 @@ void BFGS::allocate(const int _size) // initialize H0、H、pos0、force0、forc
     steplength = std::vector<double>(size, 0.0);  
 }
 
-void BFGS::relax_step(ModuleBase::matrix _force,UnitCell& ucell) 
+void BFGS::relax_step(ModuleBase::matrix& _force,UnitCell& ucell) 
 {
     GetPos(ucell,pos);  
     GetPostaud(ucell,pos_taud);

source/module_relax/relax_old/bfgs.h

@@ -49,7 +49,7 @@ class BFGS
      * @param _size 
      */
     void allocate(const int _size);//initialize parameters
-    void relax_step(ModuleBase::matrix _force,UnitCell& ucell);//
+    void relax_step(ModuleBase::matrix& _force,UnitCell& ucell);//
     void PrepareStep(std::vector<std::vector<double>>& force,std::vector<std::vector<double>>& pos,std::vector<std::vector<double>>& H,std::vector<double>& pos0,std::vector<double>& force0,std::vector<double>& steplength,std::vector<std::vector<double>>& dpos,UnitCell& ucell);
     void IsRestrain(std::vector<std::vector<double>>& dpos);