fix: the memory leak in berryphase (#4631)

deepmodeling · Jul 10, 2024 · 8009513 · 8009513
1 parent 94d0de0
commit 8009513
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Showing 4 changed files with 7 additions and 8 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -712,7 +712,7 @@ void ESolver_KS_LCAO<TK, TR>::nscf() {
     if (berryphase::berry_phase_flag
         && ModuleSymmetry::Symmetry::symm_flag != 1) {
         std::cout << FmtCore::format("\n * * * * * *\n << Start %s.\n", "Berry phase calculation");
-        berryphase bp(this->orb_con.ParaV);
+        berryphase bp(&(this->orb_con.ParaV));
         bp.lcao_init(this->kv,
                      this->GridT); // additional step before calling
                                    // macroscopic_polarization (why capitalize

diff --git a/source/module_io/berryphase.cpp b/source/module_io/berryphase.cpp
@@ -11,15 +11,14 @@ berryphase::berryphase()
 }
 
 #ifdef __LCAO
-berryphase::berryphase(const Parallel_Orbitals& paraV_in) : paraV(paraV_in)
+berryphase::berryphase(const Parallel_Orbitals* paraV_in) : paraV(paraV_in)
 {
     GDIR = INPUT.gdir;
 }
 #endif
 
 berryphase::~berryphase()
 {
-    // GlobalV::ofs_running << "this is ~berryphase()" << std::endl;
 }
 
 void berryphase::get_occupation_bands()
@@ -347,7 +346,7 @@ double berryphase::stringPhase(int index_str,
             if (GlobalV::NSPIN != 4)
             {
                 // std::complex<double> my_det = lcao_method.det_berryphase(ik_1,ik_2,dk,nbands);
-                zeta = zeta * lcao_method.det_berryphase(ik_1, ik_2, dk, nbands, this->paraV, psi_in, kv);
+                zeta = zeta * lcao_method.det_berryphase(ik_1, ik_2, dk, nbands, *(this->paraV), psi_in, kv);
                 // test by jingan
                 // GlobalV::ofs_running << "methon 1: det = " << my_det << std::endl;
                 // test by jingan

diff --git a/source/module_io/berryphase.h b/source/module_io/berryphase.h
@@ -16,7 +16,7 @@ class berryphase
   public:
     berryphase(); // for pw-line
 #ifdef __LCAO
-    berryphase(const Parallel_Orbitals& paraV_in); // for lcao-line
+    berryphase(const Parallel_Orbitals* paraV_in); // for lcao-line
 #endif
     ~berryphase();
 
@@ -25,7 +25,7 @@ class berryphase
     unkOverlap_pw pw_method;
 #ifdef __LCAO
     unkOverlap_lcao lcao_method;
-    Parallel_Orbitals paraV;
+    const Parallel_Orbitals* paraV;
 #endif
 
     int total_string;

diff --git a/source/module_io/unk_overlap_lcao.cpp b/source/module_io/unk_overlap_lcao.cpp
@@ -16,9 +16,9 @@ unkOverlap_lcao::~unkOverlap_lcao()
     {
         for (int iw = 0; iw < GlobalV::NLOCAL; iw++)
         {
-            delete cal_tag[iw];
+            delete [] cal_tag[iw];
         }
-        delete cal_tag;
+        delete [] cal_tag;
     }
 
     // GlobalV::ofs_running << "this is ~unkOverlap_lcao()" << std::endl;