Combine relax_new with relax_old

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()

source/module_relax/relax_old/ions_move_methods.cpp → source/module_relax/ions_move_methods.cpp

@@ -53,8 +53,7 @@ void Ions_Move_Methods::cal_movement(const int &istep,
                                      const int &force_step,
                                      const ModuleBase::matrix &f,
                                      const double &etot,
-                                     UnitCell &ucell,
-                                     ModuleESolver::ESolver* p_esolver)
+                                     UnitCell &ucell)
 {
     ModuleBase::TITLE("Ions_Move_Methods", "init");
 
@@ -86,7 +85,7 @@ void Ions_Move_Methods::cal_movement(const int &istep,
     }
     else if(Ions_Move_Basic::relax_method == "lbfgs")
     {
-        lbfgs.relax_step(f,ucell,etot,p_esolver);        
+        lbfgs.relax_step(f,ucell,etot);        
     }
     else
     {

source/module_relax/relax_old/ions_move_methods.h → source/module_relax/ions_move_methods.h

@@ -22,8 +22,7 @@ class Ions_Move_Methods
                       const int &force_step,
                       const ModuleBase::matrix &f,
                       const double &etot,
-                      UnitCell &ucell,
-                      ModuleESolver::ESolver* p_esolver);
+                      UnitCell &ucell);
 
     bool get_converged() const
     {

source/module_relax/relax_old/lbfgs.cpp → source/module_relax/lbfgs.cpp

@@ -25,12 +25,12 @@ void LBFGS::allocate(const int _size) // initialize H0、H、pos0、force0、for
     //l_search.init_line_search();
 }
 
-void LBFGS::relax_step(const ModuleBase::matrix _force,UnitCell& ucell,const double &etot,ModuleESolver::ESolver* p_esolver)
+void LBFGS::relax_step(const ModuleBase::matrix _force,UnitCell& ucell,const double &etot)
 
 {
     get_pos(ucell,pos);  
     get_pos_taud(ucell,pos_taud);
-    solver=p_esolver;
+    //solver=p_esolver;
     ucell.ionic_position_updated = true;
     for(int i = 0; i < _force.nr; i++)
     {

source/module_relax/relax_old/lbfgs.h → source/module_relax/lbfgs.h

@@ -36,8 +36,7 @@ class LBFGS
      */
     void relax_step(const ModuleBase::matrix _force,
                     UnitCell& ucell,
-                    const double &etot,
-                    ModuleESolver::ESolver* p_esolver);
+                    const double &etot);
 
 private:
     //LineSearch l_search;

source/module_relax/relax_driver.cpp

@@ -88,8 +88,7 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& uce
                                          force,
                                          stress,
                                          force_step,
-                                         stress_step,
-                                         p_esolver); // pengfei Li 2018-05-14
+                                         stress_step); // pengfei Li 2018-05-14
             }
             // print structure
             // changelog 20240509

source/module_relax/relax_driver.h

@@ -4,9 +4,9 @@
 #include "module_cell/unitcell.h"
 #include "source_esolver/esolver.h"
 #include "source_esolver/esolver_ks.h"
-#include "relax_new/relax.h"
-#include "relax_old/relax_old.h"
-#include "relax_old/bfgs.h"
+#include "relax_sync.h"
+#include "relax_nsync.h"
+#include "bfgs.h"
 class Relax_Driver
 {
 

source/module_relax/relax_old/relax_old.cpp → source/module_relax/relax_nsync.cpp

@@ -1,4 +1,4 @@
-#include "relax_old.h"
+#include "relax_nsync.h"
 
 #include "module_base/global_function.h"
 #include "module_base/global_variable.h"
@@ -28,8 +28,7 @@ bool Relax_old::relax_step(const int& istep,
                            ModuleBase::matrix force,
                            ModuleBase::matrix stress,
                            int& force_step,
-                           int& stress_step,
-                           ModuleESolver::ESolver* p_esolver)
+                           int& stress_step)
 {
     ModuleBase::TITLE("Relax_old", "relax_step");
 
@@ -50,7 +49,7 @@ bool Relax_old::relax_step(const int& istep,
     {
         // do relax calculation and generate next structure
         bool converged = false;
-        converged = this->do_relax(istep, force, energy, ucell, force_step,p_esolver);
+        converged = this->do_relax(istep, force, energy, ucell, force_step);
         if (!converged)
         {
             ucell.ionic_position_updated = true;
@@ -130,11 +129,10 @@ bool Relax_old::do_relax(const int& istep,
                          const ModuleBase::matrix& ionic_force,
                          const double& total_energy,
                          UnitCell& ucell,
-                         int& jstep,
-                         ModuleESolver::ESolver* p_esolver)
+                         int& jstep)
 {
     ModuleBase::TITLE("Relax_old", "do_relax");
-    IMM.cal_movement(istep, jstep, ionic_force, total_energy, ucell,p_esolver);
+    IMM.cal_movement(istep, jstep, ionic_force, total_energy, ucell);
     ++jstep;
     return IMM.get_converged();
 }

source/module_relax/relax_old/relax_old.h → source/module_relax/relax_nsync.h

@@ -17,8 +17,7 @@ class Relax_old
                     ModuleBase::matrix force,
                     ModuleBase::matrix stress,
                     int& force_step,
-                    int& stress_step,
-                    ModuleESolver::ESolver* p_esolver);
+                    int& stress_step);
 
   private:
     Ions_Move_Methods IMM;
@@ -31,8 +30,7 @@ class Relax_old
                   const ModuleBase::matrix& ionic_force,
                   const double& total_energy,
                   UnitCell& ucell,
-                  int& jstep,
-                  ModuleESolver::ESolver* p_esolver);
+                  int& jstep);
     bool do_cellrelax(const int& istep,
                       const int& stress_step,
                       const ModuleBase::matrix& stress,

source/module_relax/relax_new/relax.cpp → source/module_relax/relax_sync.cpp

@@ -1,4 +1,4 @@
-#include "relax.h"
+#include "relax_sync.h"
 
 
 #include "module_base/matrix3.h"
@@ -8,7 +8,7 @@
 #include "module_cell/print_cell.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_parameter/parameter.h"
-#include "module_relax/relax_old/ions_move_basic.h"
+#include "module_relax/ions_move_basic.h"
 
 #include <cmath>
 

source/module_relax/relax_old/test/CMakeLists.txt → source/module_relax/test/CMakeLists.txt

@@ -1,11 +1,33 @@
 remove_definitions(-D__MPI)
 remove_definitions(-D__LCAO)
+remove_definitions(-D__MLALGO)
+remove_definitions(-D__CUDA)
+remove_definitions(-D__ROCM)
+
+install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+
+AddTest(
+  TARGET relax_new_line_search
+  LIBS parameter 
+  SOURCES line_search_test.cpp ../line_search.cpp ../../module_base/global_variable.cpp ../../module_base/global_file.cpp ../../module_base/global_function.cpp ../../module_base/memory.cpp ../../module_base/timer.cpp ../../module_base/tool_quit.cpp
+)
+
+AddTest(
+  TARGET relax_new_relax
+  SOURCES  relax_test.cpp ../relax_sync.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_base.cpp ../../module_base/blas_connector_vector.cpp ../../module_base/blas_connector_matrix.cpp
+    ../../module_cell/update_cell.cpp ../../module_cell/print_cell.cpp  ../../module_cell/bcast_cell.cpp ../../module_io/output.cpp
+    LIBS parameter ${math_libs} 
+)
 
 list(APPEND cell_source_files
-    ../../../module_cell/update_cell.cpp
-    ../../../module_cell/bcast_cell.cpp
-    ../../../module_cell/print_cell.cpp
-    ../../../module_io/output.cpp
+    ../../module_cell/update_cell.cpp
+    ../../module_cell/bcast_cell.cpp
+    ../../module_cell/print_cell.cpp
+    ../../module_io/output.cpp
 )
 AddTest(
   TARGET lattice_change_methods_test
@@ -25,7 +47,7 @@ AddTest(
   SOURCES lattice_change_cg_test.cpp 
           ../lattice_change_cg.cpp 
           ../lattice_change_basic.cpp
-          ../../../module_io/orb_io.cpp
+          ../../module_io/orb_io.cpp
 )
 
 AddTest(
@@ -54,7 +76,7 @@ AddTest(
           ../ions_move_bfgs.cpp 
           ../ions_move_basic.cpp 
           ../bfgs_basic.cpp
-          ../../../module_io/orb_io.cpp
+          ../../module_io/orb_io.cpp
           ${cell_source_files}
 )
 
@@ -64,7 +86,7 @@ AddTest(
   SOURCES ions_move_cg_test.cpp 
           ../ions_move_cg.cpp 
           ../ions_move_basic.cpp
-          ../../../module_io/orb_io.cpp
+          ../../module_io/orb_io.cpp
           ${cell_source_files}
 )
 

source/module_relax/relax_old/test/bfgs_basic_test.cpp → source/module_relax/test/bfgs_basic_test.cpp

@@ -1,12 +1,12 @@
-#include "module_relax/relax_old/ions_move_basic.h"
+#include "module_relax/ions_move_basic.h"
 #include "gmock/gmock.h"
 #define private public
 #include "module_parameter/parameter.h"
 #undef private
 #include "gtest/gtest.h"
 #define private public
 #define protected public
-#include "module_relax/relax_old/bfgs_basic.h"
+#include "module_relax/bfgs_basic.h"
 #undef private
 #undef protected
 /************************************************

source/module_relax/relax_old/test/bfgs_test.cpp → source/module_relax/test/bfgs_test.cpp

@@ -1,10 +1,10 @@
 #include <gtest/gtest.h>
 #include "for_test.h"
-#include "module_relax/relax_old/bfgs.h"
+#include "module_relax/bfgs.h"
 #include "module_cell/unitcell.h"
 #include "module_base/matrix.h"
-#include "module_relax/relax_old/ions_move_basic.h"
-#include "module_relax/relax_old/matrix_methods.h"
+#include "module_relax/ions_move_basic.h"
+#include "module_relax/matrix_methods.h"
 
 class BFGSTest : public ::testing::Test {
 protected:

source/module_relax/relax_old/test/ions_move_basic_test.cpp → source/module_relax/test/ions_move_basic_test.cpp

@@ -3,7 +3,7 @@
 #define private public
 #include "module_parameter/parameter.h"
 #undef private
-#include "module_relax/relax_old/ions_move_basic.h"
+#include "module_relax/ions_move_basic.h"
 #include "for_test.h"
 
 /************************************************

source/module_relax/relax_old/test/ions_move_bfgs_test.cpp → source/module_relax/test/ions_move_bfgs_test.cpp

@@ -4,8 +4,8 @@
 #define private public
 #define protected public
 #include "module_parameter/parameter.h"
-#include "module_relax/relax_old/ions_move_basic.h"
-#include "module_relax/relax_old/ions_move_bfgs.h"
+#include "module_relax/ions_move_basic.h"
+#include "module_relax/ions_move_bfgs.h"
 #undef private
 #undef protected
 /************************************************

source/module_relax/relax_old/test/ions_move_cg_test.cpp → source/module_relax/test/ions_move_cg_test.cpp

@@ -4,8 +4,8 @@
 #include "gmock/gmock.h"
 #define private public
 #include "module_parameter/parameter.h"
-#include "module_relax/relax_old/ions_move_basic.h"
-#include "module_relax/relax_old/ions_move_cg.h"
+#include "module_relax/ions_move_basic.h"
+#include "module_relax/ions_move_cg.h"
 #undef private
 /************************************************
  *  unit tests of class Ions_Move_CG