Combine relax_new with relax_old (#6303)

* update bfgs method

* update bfgs method and modify the parameter force in relax_step to be passed by reference

* update bfgs method and modify the parameter force in relax_step to be passed by reference

* Introduce the differences between the two BFGS methods

* Add & in relax_step input parameters

* add lbfgs method

* add lbfgs method

* add lbfgs

* lbfgs0

* addlbfgs

* add lbfgs method

* add lbfgs method

* Refactor the code and add comments

* Modify comments

* remove auto

* remove auto

* remove auto

* remove auto

* remove auto

* combine relax_new with relax_old

* combine relax_new with relax_old

Author: 19hello

source/Makefile.Objects

@@ -62,8 +62,6 @@ VPATH=./src_global:\
 ./module_hamilt_lcao/hamilt_lcaodft/operator_lcao:\
 ./module_hamilt_lcao/module_gint:\
 ./module_relax:\
-./module_relax/relax_old:\
-./module_relax/relax_new:\
 ./module_hamilt_general/module_vdw:\
 ./module_io:\
 ./module_io/json_output:\
@@ -449,8 +447,8 @@ OBJS_RELAXATION=bfgs_basic.o\
     lattice_change_basic.o\
     lattice_change_cg.o\
     lattice_change_methods.o\
-    relax_old.o\
-    relax.o\
+    relax_nsync.o\
+    relax_sync.o\
     bfgs.o\
     lbfgs.o\
     matrix_methods.o\

source/module_io/input_conv.cpp

@@ -9,8 +9,8 @@
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/berryphase.h"
 #include "module_parameter/parameter.h"
-#include "module_relax/relax_old/ions_move_basic.h"
-#include "module_relax/relax_old/lattice_change_basic.h"
+#include "module_relax/ions_move_basic.h"
+#include "module_relax/lattice_change_basic.h"
 
 #include <algorithm>
 

source/module_io/test/for_testing_input_conv.h

@@ -20,10 +20,10 @@
 #include "module_io/berryphase.h"
 #include "module_io/restart.h"
 #include "module_md/md_func.h"
-#include "module_relax/relax_old/bfgs_basic.h"
-#include "module_relax/relax_old/ions_move_basic.h"
-#include "module_relax/relax_old/ions_move_cg.h"
-#include "module_relax/relax_old/lattice_change_basic.h"
+#include "module_relax/bfgs_basic.h"
+#include "module_relax/ions_move_basic.h"
+#include "module_relax/ions_move_cg.h"
+#include "module_relax/lattice_change_basic.h"
 #ifdef __PEXSI
 #include "source_hsolver/module_pexsi/pexsi_solver.h"
 #endif

source/module_relax/CMakeLists.txt

@@ -4,22 +4,22 @@ add_library(
 
     relax_driver.cpp
 
-    relax_new/relax.cpp
-    relax_new/line_search.cpp
+    relax_sync.cpp
+    line_search.cpp
 
-    relax_old/bfgs.cpp
-    relax_old/lbfgs.cpp
-    relax_old/relax_old.cpp
-    relax_old/bfgs_basic.cpp
-    relax_old/ions_move_basic.cpp
-    relax_old/ions_move_bfgs.cpp
-    relax_old/ions_move_cg.cpp
-    relax_old/ions_move_sd.cpp
-    relax_old/ions_move_methods.cpp
-    relax_old/lattice_change_basic.cpp
-    relax_old/lattice_change_cg.cpp
-    relax_old/lattice_change_methods.cpp
-    relax_old/matrix_methods.cpp
+    bfgs.cpp
+    lbfgs.cpp
+    relax_nsync.cpp
+    bfgs_basic.cpp
+    ions_move_basic.cpp
+    ions_move_bfgs.cpp
+    ions_move_cg.cpp
+    ions_move_sd.cpp
+    ions_move_methods.cpp
+    lattice_change_basic.cpp
+    lattice_change_cg.cpp
+    lattice_change_methods.cpp
+    matrix_methods.cpp
 )
 
 if(ENABLE_COVERAGE)
@@ -28,8 +28,7 @@ endif()
 
 if(BUILD_TESTING)
   if(ENABLE_MPI)
-    add_subdirectory(relax_new/test)
-    add_subdirectory(relax_old/test)
+    add_subdirectory(test)
   endif()
 
 endif()