Implement a new BFGS optimizer, used for geometry relaxation

source/Makefile.Objects

@@ -435,6 +435,8 @@ 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_relax/CMakeLists.txt

@@ -6,6 +6,7 @@ add_library(
 
     relax_new/relax.cpp
     relax_new/line_search.cpp
+    relax_new/bfgs.cpp
 
     relax_old/relax_old.cpp
     relax_old/bfgs_basic.cpp
@@ -17,6 +18,7 @@ add_library(
     relax_old/lattice_change_basic.cpp
     relax_old/lattice_change_cg.cpp
     relax_old/lattice_change_methods.cpp
+
 )
 
 if(ENABLE_COVERAGE)
@@ -27,5 +29,6 @@ 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

@@ -14,9 +14,13 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
     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)
+        if(PARAM.inp.relax_method == "bfgs_trad")
+        {
+            bfgs_trad.init_relax(GlobalC::ucell.nat,GlobalC::ucell,PARAM.inp.relax_bfgs_rmax);
+        }
+        else if (!PARAM.inp.relax_new)
         {
             rl_old.init_relax(GlobalC::ucell.nat);
         }
@@ -25,6 +29,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
             rl.init_relax(GlobalC::ucell.nat);
         }
     }
+
 
     this->istep = 1;
     int force_step = 1; // pengfei Li 2018-05-14
@@ -77,7 +82,12 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
 
             if (PARAM.inp.calculation == "relax" || PARAM.inp.calculation == "cell-relax")
             {
-                if (PARAM.inp.relax_new)
+                if(PARAM.inp.relax_method == "bfgs_trad")
+                {   
+                    stop=bfgs_trad.relax_step(force,GlobalC::ucell);
+                }
+
+                else if (PARAM.inp.relax_new)
                 {
                     stop = rl.relax_step(force, stress, this->etot);
                 }
@@ -91,6 +101,8 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver)
                                              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

@@ -5,7 +5,7 @@
 #include "module_esolver/esolver_ks.h"
 #include "relax_new/relax.h"
 #include "relax_old/relax_old.h"
-
+#include "relax_new/bfgs.h"
 class Relax_Driver
 {
 
@@ -26,6 +26,8 @@ class Relax_Driver
 
     // old relaxation method
     Relax_old rl_old;
+
+    BFGS bfgs_trad;
 };
 
 #endif