Fix: memory leak in tddft (#4012)

* Fix: memory leak in tddft * fix mpi type * fix missed data access
deepmodeling · Apr 18, 2024 · 277e92d · 277e92d
1 parent 6c366b1
commit 277e92d
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Showing 2 changed files with 9 additions and 12 deletions.
diff --git a/source/module_hamilt_lcao/module_tddft/propagator.cpp b/source/module_hamilt_lcao/module_tddft/propagator.cpp
@@ -12,7 +12,6 @@ namespace module_tddft
 Propagator::~Propagator()
 {
 }
-
 #ifdef __MPI
 
 inline int globalIndex(int localindex, int nblk, int nprocs, int myproc)
@@ -584,24 +583,22 @@ void Propagator::compute_propagator_etrs(const int nlocal,
                                          std::complex<double>* U_operator,
                                          const int print_matrix) const
 {
-    std::complex<double>* U1 = new std::complex<double>[this->ParaV->nloc];
-    std::complex<double>* U2 = new std::complex<double>[this->ParaV->nloc];
-    ModuleBase::GlobalFunc::ZEROS(U1, this->ParaV->nloc);
-    ModuleBase::GlobalFunc::ZEROS(U2, this->ParaV->nloc);
+    std::vector<std::complex<double>> U1(this->ParaV->nloc);
+    std::vector<std::complex<double>> U2(this->ParaV->nloc);
     int tag = 2;
-    compute_propagator_taylor(nlocal, Stmp, Htmp, U1, print_matrix, tag);
-    compute_propagator_taylor(nlocal, Stmp, H_laststep, U2, print_matrix, tag);
+    compute_propagator_taylor(nlocal, Stmp, Htmp, U1.data(), print_matrix, tag);
+    compute_propagator_taylor(nlocal, Stmp, H_laststep, U2.data(), print_matrix, tag);
     ScalapackConnector::gemm('N',
                              'N',
                              nlocal,
                              nlocal,
                              nlocal,
                              1.0,
-                             U1,
+                             U1.data(),
                              1,
                              1,
                              this->ParaV->desc,
-                             U2,
+                             U2.data(),
                              1,
                              1,
                              this->ParaV->desc,

diff --git a/source/module_md/nhchain.cpp b/source/module_md/nhchain.cpp
@@ -441,9 +441,9 @@ void Nose_Hoover::restart(const std::string& global_readin_dir)
     }
 
 #ifdef __MPI
-    MPI_Bcast(&ok, 1, MPI_INT, 0, MPI_COMM_WORLD);
-    MPI_Bcast(&ok2, 1, MPI_INT, 0, MPI_COMM_WORLD);
-    MPI_Bcast(&ok3, 1, MPI_INT, 0, MPI_COMM_WORLD);
+    MPI_Bcast(&ok, 1, MPI_C_BOOL, 0, MPI_COMM_WORLD);
+    MPI_Bcast(&ok2, 1, MPI_C_BOOL, 0, MPI_COMM_WORLD);
+    MPI_Bcast(&ok3, 1, MPI_C_BOOL, 0, MPI_COMM_WORLD);
 #endif
 
     if (!ok)