Merge branch 'LTS' into LTS-toolchain-202503

Author: QuantumMisaka

source/module_cell/klist.cpp

@@ -788,7 +788,7 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
     std::vector<int> ibz2bz(this->nkstot);
 
     // nkstot is the total input k-points number.
-    const double weight = 1.0 / static_cast<double>(nkstot);
+    double weight = 1.0 / static_cast<double>(nkstot);
 
     ModuleBase::Vector3<double> kvec_rot;
     ModuleBase::Vector3<double> kvec_rot_k;
@@ -822,6 +822,8 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
     // search in all k-poins.
     for (int i = 0; i < nkstot; ++i)
     {
+        if (!is_mp) { weight = wk[i]; } // use the input weight, instead of 1/nkstot
+
         // restrict to [0, 1)
         restrict_kpt(kvec_d[i]);
 

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp

@@ -56,9 +56,9 @@ HamiltLCAO<TK, TR>::HamiltLCAO(const UnitCell& ucell,
     this->kv = &kv_in;
 
     // Real space Hamiltonian is inited with template TR
-    this->hR = new HContainer<TR>(paraV);
+    // this->hR = new HContainer<TR>(paraV);
     this->sR = new HContainer<TR>(paraV);
-    this->hsk = new HS_Matrix_K<TK>(paraV);
+    // this->hsk = new HS_Matrix_K<TK>(paraV);
 
     this->getOperator() = new OverlapNew<OperatorLCAO<TK, TR>>(this->hsk,
                                                                this->kv->kvec_d,