new bfgs method

Author: 19hello

SiH2-3et-relax/INPUT

@@ -2,6 +2,7 @@ INPUT_PARAMETERS
 # Created by Atomic Simulation Enviroment
 suffix                                  abacus
 calculation                             relax
+relax_method                            bfgs_trad
 relax_nmax                              50
 nspin                                   2
 nupdown                                 2

SiH2-3et-relax/log

@@ -62,6 +62,7 @@ VPATH=./src_global:\
 ./module_relax:\
 ./module_relax/relax_old:\
 ./module_relax/relax_new:\
+./module_relax/bfgs_traditional:\
 ./module_hamilt_general/module_vdw:\
 ./module_io:\
 ./module_io/json_output:\

source/Makefile.Objects

@@ -17,7 +17,7 @@ add_library(
     relax_old/lattice_change_basic.cpp
     relax_old/lattice_change_cg.cpp
     relax_old/lattice_change_methods.cpp
-    mytest/bfgs.cpp
+    bfgs_traditional/bfgs.cpp
 )
 
 if(ENABLE_COVERAGE)

source/module_relax/CMakeLists.txt

@@ -5,7 +5,7 @@
 #include "module_esolver/esolver_ks.h"
 #include "relax_new/relax.h"
 #include "relax_old/relax_old.h"
-#include "mytest/bfgs.h"
+#include "bfgs_traditional/bfgs.h"
 class Relax_Driver
 {
 

source/module_relax/mytest/bfgs.cpp renamed to source/module_relax/bfgs_traditional/bfgs.cpp

@@ -14,7 +14,7 @@ AddTest(
 
 AddTest(
   TARGET relax_new_relax
-  SOURCES ../../mytest/bfgs.cpp 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
@@ -24,7 +24,7 @@ AddTest(
 AddTest(
   TARGET bfgs_test
   LIBS parameter ${math_libs}  
-  SOURCES bfgs_test.cpp ../../mytest/bfgs.cpp 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 bfgs_test.cpp ../../bfgs_traditional/bfgs.cpp 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

source/module_relax/mytest/bfgs.h renamed to source/module_relax/bfgs_traditional/bfgs.h

@@ -1,5 +1,5 @@
 #include <gtest/gtest.h>
-#include "../../mytest/bfgs.h"
+#include "../../bfgs_traditional/bfgs.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_base/matrix3.h"
 #include "module_base/vector3.h"