Implement a new BFGS optimizer, used for geometry relaxation (deepmodeling#5467)

* bfgs

* bfgs1

* Update bfgs method

* bfgs_trad

* new bfgs method

* new bfgs_trad method

* new bfgs_trad

* bfgs_trad2

* bfgs_trad

* bfgs_trad

* bfgs_trad

* bfgs_trad

* bfgs_trad

* bfgs_trad

* bfgs_trad

* bfgs_trad

* bfgs_trad

* bfgs_trad

* Use force_ev_thr to judge optimization

* remove 108_PW_RE_MB_NEW

* Add determine whether an atom is movable code and modify the value of relax_bfgs_rmax to 0.2

* [pre-commit.ci lite] apply automatic fixes

* bfgs_trad

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>

Author: 2 people

source/Makefile.Objects

@@ -430,6 +430,8 @@ OBJS_RELAXATION=bfgs_basic.o\
     relax_old.o\
     relax.o\
     line_search.o\
+    bfgs.o\
+    
 
 OBJS_SURCHEM=surchem.o\
     H_correction_pw.o\

source/module_io/read_input_item_relax.cpp

@@ -12,8 +12,8 @@ void ReadInput::item_relax()
         item.annotation = "cg; bfgs; sd; cg; cg_bfgs;";
         read_sync_string(input.relax_method);
         item.check_value = [](const Input_Item& item, const Parameter& para) {
-            const std::vector<std::string> relax_methods = {"cg", "bfgs", "sd", "cg_bfgs"};
-            if (std::find(relax_methods.begin(), relax_methods.end(), para.input.relax_method) == relax_methods.end())
+            const std::vector<std::string> relax_methods = {"cg", "bfgs", "sd", "cg_bfgs","bfgs_trad"};
+            if (std::find(relax_methods.begin(),relax_methods.end(), para.input.relax_method)==relax_methods.end())
             {
                 const std::string warningstr = nofound_str(relax_methods, "relax_method");
                 ModuleBase::WARNING_QUIT("ReadInput", warningstr);

source/module_parameter/input_parameter.h

@@ -163,7 +163,7 @@ struct Input_para
     double press3 = 0;
     double relax_bfgs_w1 = 0.01;     ///< wolfe condition 1
     double relax_bfgs_w2 = 0.5;      ///< wolfe condition 2
-    double relax_bfgs_rmax = 0.8;    ///< trust radius max
+    double relax_bfgs_rmax = 0.2;    ///< trust radius max
     double relax_bfgs_rmin = 1e-05;  ///< trust radius min
     double relax_bfgs_init = 0.5;    ///< initial move
     std::string fixed_axes = "None"; ///< which axes are fixed

source/module_relax/CMakeLists.txt

@@ -6,7 +6,8 @@ add_library(
 
     relax_new/relax.cpp
     relax_new/line_search.cpp
-
+    
+    relax_old/bfgs.cpp
     relax_old/relax_old.cpp
     relax_old/bfgs_basic.cpp
     relax_old/ions_move_basic.cpp
@@ -27,5 +28,6 @@ if(BUILD_TESTING)
   if(ENABLE_MPI)
     add_subdirectory(relax_new/test)
     add_subdirectory(relax_old/test)
-  endif() 
+  endif()
+   
 endif()

source/module_relax/relax_driver.cpp

@@ -14,7 +14,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& uce
     ModuleBase::TITLE("Ions", "opt_ions");
     ModuleBase::timer::tick("Ions", "opt_ions");
 
-    if (PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax")
+    if (PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax" )
     {
         if (!PARAM.inp.relax_new)
         {
@@ -25,7 +25,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& uce
             rl.init_relax(ucell.nat);
         }
     }
-
+    
     this->istep = 1;
     int force_step = 1; // pengfei Li 2018-05-14
     int stress_step = 1;
@@ -90,7 +90,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& uce
                                              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_driver.h

@@ -6,7 +6,7 @@
 #include "module_esolver/esolver_ks.h"
 #include "relax_new/relax.h"
 #include "relax_old/relax_old.h"
-
+#include "relax_old/bfgs.h"
 class Relax_Driver
 {
 
@@ -27,6 +27,10 @@ class Relax_Driver
 
     // old relaxation method
     Relax_old rl_old;
+
+    BFGS bfgs_trad;
+
+
 };
 
 #endif

source/module_relax/relax_new/test/CMakeLists.txt

@@ -14,9 +14,10 @@ AddTest(
 
 AddTest(
   TARGET relax_new_relax
-  SOURCES relax_test.cpp ../relax.cpp ../line_search.cpp ../../../module_base/tool_quit.cpp ../../../module_base/global_variable.cpp ../../../module_base/global_file.cpp ../../../module_base/memory.cpp ../../../module_base/timer.cpp
+  SOURCES  relax_test.cpp ../relax.cpp ../line_search.cpp ../../../module_base/tool_quit.cpp ../../../module_base/global_variable.cpp ../../../module_base/global_file.cpp ../../../module_base/memory.cpp ../../../module_base/timer.cpp
     ../../../module_base/matrix3.cpp ../../../module_base/intarray.cpp ../../../module_base/tool_title.cpp
     ../../../module_base/global_function.cpp ../../../module_base/complexmatrix.cpp ../../../module_base/matrix.cpp
     ../../../module_base/complexarray.cpp ../../../module_base/tool_quit.cpp ../../../module_base/realarray.cpp ../../../module_base/blas_connector.cpp
   LIBS parameter ${math_libs} 
-)
+)
+