fix sdft bug

Author: haozhihan

source/module_hsolver/hsolver_pw_sdft.cpp

@@ -29,33 +29,11 @@ void HSolverPW_SDFT<T, Device>::solve(const UnitCell& ucell,
     const int nbands = psi.get_nbands();
     const int nks = psi.get_nk();
 
-    //---------------------------------------------------------------------------------------------------------------
-    //---------------------------------for psi init guess!!!!--------------------------------------------------------
-    //---------------------------------------------------------------------------------------------------------------
-    // if (!PARAM.inp.psi_initializer && !this->initialed_psi && this->basis_type == "pw")
-    // {
-    //     for (int ik = 0; ik < nks; ++ik)
-    //     {
-    //         /// update H(k) for each k point
-    //         pHamilt->updateHk(ik);
-
-    //         if (nbands > 0 && GlobalV::MY_STOGROUP == 0)
-    //         {
-    //             /// update psi pointer for each k point
-    //             psi.fix_k(ik);
-
-    //             /// for psi init guess!!!!
-    //             hamilt::diago_PAO_in_pw_k2(this->ctx, ik, psi, this->wfc_basis, this->pwf, pHamilt);
-    //         }
-    //     }
-    // }
-    //---------------------------------------------------------------------------------------------------------------
-    //---------------------------------------------------------------------------------------------------------------
-    //---------------------------------------------------------------------------------------------------------------
-
     // prepare for the precondition of diagonalization
     std::vector<double> precondition(psi.get_nbasis(), 0.0);
 
+    this->ethr_band.resize(psi.get_nbands(), DiagoIterAssist<T, Device>::PW_DIAG_THR);
+
     // report if the specified diagonalization method is not supported
     const std::initializer_list<std::string> _methods = {"cg", "dav", "dav_subspace", "bpcg"};
     if (std::find(std::begin(_methods), std::end(_methods), this->method) == std::end(_methods))