Unified make_table operation in PSIInit

Author: haozhihan

source/module_hsolver/hsolver_pw_sdft.cpp

@@ -28,30 +28,6 @@ void HSolverPW_SDFT<T, Device>::solve(hamilt::Hamilt<T, Device>* pHamilt,
     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);
 

source/module_psi/psi_init.cpp

@@ -81,8 +81,12 @@ void PSIInit<T, Device>::prepare_init(Structure_Factor* p_sf,
     this->psi_init->initialize(p_sf, pw_wfc, p_ucell, random_seed, p_ppcell);
 #endif
 
+
+    
     // always new->initialize->tabulate->allocate->proj_ao_onkG
-    this->psi_init->tabulate();
+    // this->psi_init->tabulate();
+
+
     ModuleBase::timer::tick("PSIInit", "prepare_init");
 }
 
@@ -138,7 +142,10 @@ void PSIInit<T, Device>::make_table(const int nks, Structure_Factor* p_sf)
 {
     if (this->use_psiinitializer)
     {
-    }    // do not need to do anything because the interpolate table is unchanged
+        // do not need to do anything because the interpolate table is unchanged
+        // what ???
+        this->psi_init->tabulate();
+    }
     else // old initialization method, used in EXX calculation
     {
         this->wf_old.init_after_vc(nks); // reallocate wanf2, the planewave expansion of lcao

source/module_psi/wf_atomic.cpp

@@ -91,9 +91,11 @@ void WF_atomic::init_at_1(Structure_Factor *sf_in)
             int nmesh;
             if(PARAM.inp.pseudo_mesh) {
                 nmesh = atom->ncpp.mesh;
-            } else {
+            }
+            else
+            {
                 nmesh = atom->ncpp.msh;
-}
+            }
 
             // check the unit condition
             double *inner_part = new double[nmesh];