fix bug

Author: haozhihan

examples/scf/pw_Si2/test.txt

@@ -359,6 +359,27 @@ void ESolver_KS_PW<T, Device>::hamilt2density_single(const int istep, const int
     }
     bool skip_charge = PARAM.inp.calculation == "nscf" ? true : false;
 
+    //---------------------------------------------------------------------------------------------------------------
+    //---------------------------------for psi init guess!!!!--------------------------------------------------------
+    //---------------------------------------------------------------------------------------------------------------
+    if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && iter == 1)
+    {
+        for (int ik = 0; ik < this->pw_wfc->nks; ++ik)
+        {
+            //! Update Hamiltonian from other kpoint to the given one
+            this->p_hamilt->updateHk(ik);
+
+            //! Fix the wavefunction to initialize at given kpoint
+            this->kspw_psi->fix_k(ik);
+
+            /// for psi init guess!!!!
+            hamilt::diago_PAO_in_pw_k2(this->ctx, ik, *(this->kspw_psi), this->pw_wfc, &this->wf, this->p_hamilt);
+        }
+    }
+    //---------------------------------------------------------------------------------------------------------------
+    //---------------------------------END: for psi init guess!!!!--------------------------------------------------------
+    //---------------------------------------------------------------------------------------------------------------
+
     hsolver::HSolverPW<T, Device> hsolver_pw_obj(this->pw_wfc,
                                                  &this->wf,
                                                  PARAM.inp.calculation,

source/module_esolver/esolver_ks_pw.cpp

@@ -187,6 +187,28 @@ void ESolver_SDFT_PW<T, Device>::hamilt2density_single(int istep, int iter, doub
     hsolver::DiagoIterAssist<T, Device>::PW_DIAG_THR = ethr;
     hsolver::DiagoIterAssist<T, Device>::PW_DIAG_NMAX = PARAM.inp.pw_diag_nmax;
 
+    //---------------------------------------------------------------------------------------------------------------
+    //---------------------------------for psi init guess!!!!--------------------------------------------------------
+    //---------------------------------------------------------------------------------------------------------------
+    if (!PARAM.inp.psi_initializer && PARAM.inp.basis_type == "pw" && iter == 1)
+    {
+        for (int ik = 0; ik < this->pw_wfc->nks; ++ik)
+        {
+            //! Update Hamiltonian from other kpoint to the given one
+            this->p_hamilt->updateHk(ik);
+
+            //! Fix the wavefunction to initialize at given kpoint
+            this->kspw_psi->fix_k(ik);
+
+            /// for psi init guess!!!!
+            hamilt::diago_PAO_in_pw_k2(this->ctx, ik, *(this->kspw_psi), this->pw_wfc, &this->wf, this->p_hamilt);
+        }
+    }
+    //---------------------------------------------------------------------------------------------------------------
+    //---------------------------------END: for psi init guess!!!!--------------------------------------------------------
+    //---------------------------------------------------------------------------------------------------------------
+
+
     // hsolver only exists in this function
     hsolver::HSolverPW_SDFT<T, Device> hsolver_pw_sdft_obj(&this->kv,
                                                            this->pw_wfc,

source/module_esolver/esolver_sdft_pw.cpp

@@ -254,20 +254,20 @@ void WFInit<T, Device>::initialize_psi(Psi<std::complex<double>>* psi,
     }
     else
     {
-        if (PARAM.inp.basis_type == "pw")
-        {
-            for (int ik = 0; ik < this->pw_wfc->nks; ++ik)
-            {
-                //! Update Hamiltonian from other kpoint to the given one
-                p_hamilt->updateHk(ik);
+        // if (PARAM.inp.basis_type == "pw")
+        // {
+        //     for (int ik = 0; ik < this->pw_wfc->nks; ++ik)
+        //     {
+        //         //! Update Hamiltonian from other kpoint to the given one
+        //         p_hamilt->updateHk(ik);
 
-                //! Fix the wavefunction to initialize at given kpoint
-                kspw_psi->fix_k(ik);
+        //         //! Fix the wavefunction to initialize at given kpoint
+        //         kspw_psi->fix_k(ik);
 
-                /// for psi init guess!!!!
-                hamilt::diago_PAO_in_pw_k2(this->ctx, ik, *kspw_psi, this->pw_wfc, this->p_wf, p_hamilt);
-            }
-        }
+        //         /// for psi init guess!!!!
+        //         hamilt::diago_PAO_in_pw_k2(this->ctx, ik, *kspw_psi, this->pw_wfc, this->p_wf, p_hamilt);
+        //     }
+        // }
     }
 
     ModuleBase::timer::tick("WFInit", "initialize_psi");