Refactor the relax module (#7456)

* format update

* replace new with vector

* format update

* update

* update

* update

* move bfgs.h to ions_move_bfgs2.h

* fix

* add relax_data

* update

* update

* update

* fix

* fix test of relax module

* remove ZEROS function

* remove GlobalC, phase 1

* fix bug

* remove GlobalV::ofs_running

* fix bugs

* update

* remove esolver_ks.h

* fix a bug

* delete useless variable

* refactor(relax_driver): 重构弛豫驱动模块

主要修改：
1. 移除了 relax_driver.h 中未使用的 Ions_Move_BFGS2 bfgs_trad 成员变量及其头文件包含
2. 将 relax_driver.cpp 中 while 循环内的逻辑拆分为多个独立函数：
   - init_relax(): 初始化弛豫方法
   - iter_info(): 打印迭代信息
   - esolve(): 电子结构计算
   - relax_step(): 执行单次弛豫步骤
   - stru_out(): 输出结构文件
   - json_out(): 输出 JSON 结果
   - stop_cond(): 检查停止条件
   - final_out(): 最终输出

3. 添加了成员变量用于缓存计算结果：force_, stress_, force_step, stress_step
4. 优化了 final_out() 函数，将重复的条件判断合并为早期返回
5. 所有成员变量和成员函数调用都添加了 this-> 前缀，提高代码可读性

* update

* change name

* update

* optimize

* update

* improve the logic

* update

* change istep starting from 0

* update istep, should be starting from 0, when output, should be istep+1

* remove class variables

* update

* update

* update

* update

* update

* move istep in ions_move_basic.h

* remove converged variable in ions_move_basic

* fix test

* remove a parameter update_iter in ions_move_basic

* remove some variables abot etot and etot_p

* update, remove variables

* update

* remove relax_methods

* delete useless variables

* update move_cg method

* remove static members in lattice_change_cg files

---------

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>

Author: mohanchen

python/pyabacus/src/ModuleDriver/py_driver.cpp

@@ -442,7 +442,7 @@ CalculationResult PyDriver::run(
         if (cal == "scf" || cal == "relax" || cal == "cell-relax" || cal == "nscf")
         {
             Relax_Driver rl_driver;
-            rl_driver.relax_driver(impl_->p_esolver_, *impl_->ucell_, PARAM.inp);
+            rl_driver.relax_driver(impl_->p_esolver_, *impl_->ucell_, PARAM.inp, GlobalV::ofs_running);
         }
         else if (cal == "get_s")
         {

source/Makefile.Objects

@@ -460,10 +460,13 @@ OBJS_PW=fft_bundle.o\
     pw_transform.o\
     pw_transform_k.o\
 
-OBJS_RELAXATION=bfgs_basic.o\
+OBJS_RELAXATION=relax_data.o\
+    cg_base.o\
+    bfgs_basic.o\
     relax_driver.o\
     ions_move_basic.o\
     ions_move_bfgs.o\
+    ions_move_bfgs2.o\
     ions_move_cg.o\
     ions_move_methods.o\
     ions_move_sd.o\
@@ -472,8 +475,7 @@ OBJS_RELAXATION=bfgs_basic.o\
     lattice_change_methods.o\
     relax_nsync.o\
     relax_sync.o\
-    bfgs.o\
-    lbfgs.o\
+    ions_move_lbfgs.o\
     matrix_methods.o\
     line_search.o\
 

source/source_io/module_parameter/input_conv.cpp

@@ -190,8 +190,6 @@ void Input_Conv::Convert()
     Ions_Move_Basic::relax_bfgs_rmax = PARAM.inp.relax_bfgs_rmax;
     Ions_Move_Basic::relax_bfgs_rmin = PARAM.inp.relax_bfgs_rmin;
     Ions_Move_Basic::relax_bfgs_init = PARAM.inp.relax_bfgs_init;
-    Ions_Move_Basic::out_stru = PARAM.inp.out_stru; // mohan add 2012-03-23
-    Ions_Move_Basic::relax_method = PARAM.inp.relax_method;
     Lattice_Change_Basic::fixed_axes = PARAM.inp.fixed_axes;
 
 

source/source_io/test/for_testing_input_conv.h

@@ -90,7 +90,6 @@ double BFGS_Basic::relax_bfgs_w2 = -1.0;
 double Ions_Move_Basic::relax_bfgs_rmax = -1.0;
 double Ions_Move_Basic::relax_bfgs_rmin = -1.0;
 double Ions_Move_Basic::relax_bfgs_init = -1.0;
-int Ions_Move_Basic::out_stru = 0;
 double Ions_Move_CG::RELAX_CG_THR = -1.0;
 std::string Lattice_Change_Basic::fixed_axes = "None";
 int ModuleSymmetry::Symmetry::symm_flag = 0;

source/source_main/driver_run.cpp

@@ -81,7 +81,7 @@ void Driver::driver_run()
     else if (cal == "scf" || cal == "relax" || cal == "cell-relax" || cal == "nscf")
     {
         Relax_Driver rl_driver;
-        rl_driver.relax_driver(p_esolver, ucell, PARAM.inp);
+        rl_driver.relax_driver(p_esolver, ucell, PARAM.inp, GlobalV::ofs_running);
     }
     else if (cal == "get_s")
     {

source/source_relax/CMakeLists.txt

@@ -1,18 +1,17 @@
 add_library(
     relax
     OBJECT
-
+    relax_data.cpp
+    cg_base.cpp
     relax_driver.cpp
-
     relax_sync.cpp
     line_search.cpp
-    
-    bfgs.cpp
-    lbfgs.cpp
+    ions_move_lbfgs.cpp
     relax_nsync.cpp
     bfgs_basic.cpp
     ions_move_basic.cpp
     ions_move_bfgs.cpp
+    ions_move_bfgs2.cpp
     ions_move_cg.cpp
     ions_move_sd.cpp
     ions_move_methods.cpp