Refactor the relax module

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

@@ -191,8 +191,6 @@ 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

@@ -91,7 +91,6 @@ 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