fix: restore distributed MDCell build integration

Author: Fei Yang

source/source_cell/CMakeLists.txt

@@ -24,6 +24,7 @@ add_library(
     klist.cpp
     parallel_kpoints.cpp
     cell_index.cpp
+    cell_tools.cpp
     check_atomic_stru.cpp
     update_cell.cpp
     magnetism.cpp
@@ -39,6 +40,7 @@ add_library(
     cal_nelec_nband.cpp
     read_pseudo.cpp
     cal_wfc.cpp
+    cal_ux.cpp
 )
 
 if(ENABLE_COVERAGE)

source/source_cell/distributed_mdcell_reader.cpp

@@ -366,6 +366,5 @@ MDCell DistributedMDCellReader::read_stru(const std::string& stru_file,
                   cutoff,
                   skin);
     mdcell.set_stru_metadata(metadata.stru_metadata);
-    mdcell.set_uses_replicated_stru(replicate[0] != 1 || replicate[1] != 1 || replicate[2] != 1);
     return mdcell;
 }

source/source_cell/md_cell.cpp

@@ -442,13 +442,6 @@ std::vector<LocalAtom>& MDCell::mutable_ghost_atoms()
     return ghost_atoms_;
 }
 
-void MDCell::replace_owned_atoms_for_restart(const std::vector<LocalAtom>& owned_atoms)
-{
-    owned_atoms_ = owned_atoms;
-    clear_forces_(owned_atoms_);
-    exchange_ghost_atoms();
-}
-
 int MDCell::nlocal() const
 {
     return static_cast<int>(owned_atoms_.size());
@@ -484,16 +477,6 @@ bool MDCell::has_backing_unitcell() const
     return backing_unitcell_ != nullptr;
 }
 
-bool MDCell::uses_replicated_stru() const
-{
-    return uses_replicated_stru_;
-}
-
-void MDCell::set_uses_replicated_stru(const bool uses_replicated_stru)
-{
-    uses_replicated_stru_ = uses_replicated_stru;
-}
-
 UnitCell& MDCell::backing_unitcell()
 {
     assert(backing_unitcell_ != nullptr);

source/source_cell/md_cell.h

@@ -81,7 +81,6 @@ class MDCell : public BaseCell
     void set_stru_metadata(const MdStruMetadata& metadata);
     std::vector<LocalAtom>& mutable_owned_atoms();
     std::vector<LocalAtom>& mutable_ghost_atoms();
-    void replace_owned_atoms_for_restart(const std::vector<LocalAtom>& owned_atoms);
 
     int nlocal() const;
     int nghost() const;
@@ -90,8 +89,6 @@ class MDCell : public BaseCell
     double cutoff() const;
     double skin() const;
     bool has_backing_unitcell() const;
-    bool uses_replicated_stru() const;
-    void set_uses_replicated_stru(bool uses_replicated_stru);
     UnitCell& backing_unitcell();
     const UnitCell& backing_unitcell() const;
     void sync_backing_unitcell();
@@ -132,7 +129,6 @@ class MDCell : public BaseCell
     double cutoff_ = 0.0;
     double skin_ = 0.0;
     UnitCell* backing_unitcell_ = nullptr;
-    bool uses_replicated_stru_ = false;
 
 #ifdef __MPI
     MPI_Comm comm_ = MPI_COMM_NULL;

source/source_cell/module_neighlist/test/CMakeLists.txt

@@ -43,7 +43,7 @@ if(ENABLE_MPI)
   )
   target_link_libraries(MODULE_CELL_NEIGHBOR_mdcell_migrate_mpi
     PRIVATE
-    parameter base device GTest::gtest_main GTest::gmock_main abacus::linalg_libs
+    parameter base device MPI::MPI_CXX GTest::gtest_main GTest::gmock_main abacus::linalg_libs
   )
   install(TARGETS MODULE_CELL_NEIGHBOR_mdcell_migrate_mpi DESTINATION ${CMAKE_BINARY_DIR}/tests)
   add_test(NAME MODULE_CELL_NEIGHBOR_mdcell_migrate_mpi

source/source_esolver/esolver_lj.cpp

@@ -5,10 +5,10 @@
 #include "source_io/module_output/output_log.h"
 #include "source_cell/module_neighlist/neighbor_types.h"
 #include "source_cell/module_neighlist/neighbor_search.h"
+#include "source_cell/md_cell.h"
 #include "source_base/global_variable.h"
 #include "source_base/timer.h"
 #ifdef __MPI
-#include "source_cell/module_neighlist/domain_decomposition.h"
 #include "source_base/parallel_reduce.h"
 #endif
 
@@ -58,13 +58,8 @@ void ESolver_LJ::runner(BaseCell& cell, const int istep)
     {
         ModuleBase::timer::start("ESolverLJ", "mpi_total");
         ModuleBase::timer::start("ESolverLJ", "neigh_init");
-        DomainDecomposition decomp;
-        decomp.init(MPI_COMM_WORLD, ucell.latvec, ucell.lat0, search_radius, 0.0);
-        std::vector<LocalAtom> owned_atoms;
-        std::vector<LocalAtom> ghost_atoms;
-        decomp.split_owned_atoms_from_ucell(ucell, owned_atoms);
-        decomp.exchange_ghost_atoms(owned_atoms, ghost_atoms);
-        neighbor_search.init_distributed(owned_atoms, ghost_atoms, search_radius, ucell.lat0);
+        MDCell mdcell(ucell, MPI_COMM_WORLD, search_radius, 0.0);
+        neighbor_search.init(mdcell, search_radius);
         ModuleBase::timer::end("ESolverLJ", "neigh_init");
         ModuleBase::timer::start("ESolverLJ", "neigh_bld");
         neighbor_search.build_neighbors();