Fix: elpa memory leak (deepmodeling#3472)

* Fix: elpa memory leak * Fix assertion condition in `to_numerical_orbital_lm` * Remove outdated assertion
Zhuxuegang2022 · Jan 11, 2024 · 471243f · 471243f
1 parent 71a023b
commit 471243f
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Showing 3 changed files with 5 additions and 7 deletions.
diff --git a/source/module_basis/module_nao/numerical_radial.cpp b/source/module_basis/module_nao/numerical_radial.cpp
@@ -158,9 +158,9 @@ void NumericalRadial::build(const int l,
 void NumericalRadial::to_numerical_orbital_lm(Numerical_Orbital_Lm& orbital_lm, const int nk_legacy, const double lcao_dk) const
 {
 #ifdef __DEBUG
-    assert(rgrid_ && kgrid_);
-    assert(rgrid_[0] == 0.0 && kgrid_[0] == 0.0);
-    assert(is_uniform(nr_, rgrid_, 1e-14) && is_uniform(nk_, kgrid_, 1e-14));
+    assert(rgrid_);
+    assert(rgrid_[0] == 0.0);
+    assert(is_uniform(nr_, rgrid_, 1e-14));
 
     // Numerical_Orbital_Lm does not support extra exponent in the real space value
     assert(pr_ == 0);
@@ -329,7 +329,7 @@ void NumericalRadial::wipe(const bool r_space, const bool k_space)
         pr_ = 0;
         ircut_ = 0;
     }
-    
+
     if (k_space)
     {
         delete[] kgrid_;

diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.cpp b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.cpp
@@ -214,9 +214,6 @@ void HamiltPW<T, Device>::sPsi(const T* psi_in, // psi
     if(GlobalV::use_paw)
     {
 #ifdef USE_PAW
-#ifdef __DEBUG
-        assert(psi.get_k_first());
-#endif
         for(int m = 0; m < nbands; m ++)
         {
             GlobalC::paw_cell.paw_nl_psi(1, reinterpret_cast<const std::complex<double>*> (&psi_in[m * npw]),

diff --git a/source/module_hsolver/genelpa/elpa_new.cpp b/source/module_hsolver/genelpa/elpa_new.cpp
@@ -206,6 +206,7 @@ void ELPA_Solver::exit()
         logfile.close();
     int error;
     elpa_deallocate(NEW_ELPA_HANDLE_POOL[handle_id], &error);
+    elpa_uninit(&error);
 }
 
 int ELPA_Solver::read_cpuflag()