Fix: charge allocate in ofdft

YuLiu98 · Aug 13, 2024 · c414c17 · c414c17
1 parent 34fbc26
commit c414c17
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Showing 3 changed files with 9 additions and 16 deletions.
diff --git a/source/module_elecstate/module_charge/charge_extra.cpp b/source/module_elecstate/module_charge/charge_extra.cpp
@@ -185,14 +185,6 @@ void Charge_Extra::extrapolate_charge(
     }
 
     sf->setup_structure_factor(&ucell, chr->rhopw);
-    // ModuleBase::OMP_PARALLEL([&](int num_threads, int thread_id) {
-    //     int irbeg, irlen;
-    //     ModuleBase::BLOCK_TASK_DIST_1D(num_threads, thread_id, chr->rhopw->nrxx, 512, irbeg, irlen);
-    //     for (int is = 0; is < GlobalV::NSPIN; is++)
-    //     {
-    //         ModuleBase::GlobalFunc::ZEROS(rho_atom[is] + irbeg, irlen);
-    //     }
-    // });
     chr->atomic_rho(GlobalV::NSPIN, ucell.omega, rho_atom, sf->strucFac, ucell);
 #ifdef _OPENMP
 #pragma omp parallel for collapse(2) schedule(static, 512)

diff --git a/source/module_esolver/esolver_of_tool.cpp b/source/module_esolver/esolver_of_tool.cpp
@@ -16,10 +16,11 @@ namespace ModuleESolver
  */
 void ESolver_OF::init_elecstate(UnitCell& ucell)
 {
-    delete this->pelec;
-    this->pelec = new elecstate::ElecState((Charge*)(&chr), this->pw_rho, pw_big);
-
-    this->pelec->charge->allocate(GlobalV::NSPIN);
+    if (this->pelec == nullptr)
+    {
+        this->pelec = new elecstate::ElecState((Charge*)(&chr), this->pw_rho, pw_big);
+        this->pelec->charge->allocate(GlobalV::NSPIN);
+    }
     this->pelec->omega = ucell.omega;
 
     delete this->pelec->pot;

diff --git a/tests/integrate/907_OF_LPS/result.ref b/tests/integrate/907_OF_LPS/result.ref
@@ -1,8 +1,8 @@
-etotref -55.9081453813626368
-etotperatomref -55.9081453814
+etotref -55.9081453850859873
+etotperatomref -55.9081453851
 totalforceref 0.000000
-totalstressref 282.735417
+totalstressref 282.762243
 pointgroupref O_h
 spacegroupref O_h
 nksibzref 1
-totaltimeref 0.54
+totaltimeref 0.61