Fix: enable debug output for initial variable in ESolver_RDMFT_LCAO setup

Author: Kai Luo

source/source_esolver/directmin_problems/rdmft_lcao.cpp

@@ -49,6 +49,8 @@ RDMFT_LCAO<TK, TR>::RDMFT_LCAO(UnitCell& ucell, const Input_para& inp)
 
     rdmft_ptr = dynamic_cast<rdmft::RDMFT<TK, TR>*>(&(this->rdmft_solver));
 
+    // copy the content of this->rdmft_solver to pointer rdmft_ptr
+    
     // initialize rdmft
     // this->rdmft_ptr.init(this->GG,
     //                   this->GK,
@@ -63,15 +65,24 @@ RDMFT_LCAO<TK, TR>::RDMFT_LCAO(UnitCell& ucell, const Input_para& inp)
     //                   inp.rdmft_power_alpha);
     // call update_ion for rdmft_ptr;
     ESolver_KS_LCAO<TK, TR>::before_scf(ucell, 0);
-    // rdmft_ptr->update_ion(ucell, *(this->pw_rho), this->locpp.vloc, this->sf.strucFac);
+    rdmft_ptr->update_ion(ucell, *(this->pw_rho), this->locpp.vloc, this->sf.strucFac);
 
-    // rdmft_ptr->cal_Energy();
+    // for debug
+    std::cout << "Local pseudopotential in RDMFT_LCAO before" << std::endl;
+    // this->locpp.vloc.print(std::cout);
+    // this->locpp.print_vloc(ucell, this->pw_rho);
 
-    // std::cout << "Called f() in RDMFT_LCAO, Etotal = " << this->rdmft_ptr->Etotal << std::endl;
-    // std::cout << "Called f() in RDMFT_LCAO, E[0] = " << this->rdmft_ptr->E_RDMFT[0] << std::endl;
-    // std::cout << "Called f() in RDMFT_LCAO, E[1] = " << this->rdmft_ptr->E_RDMFT[1] << std::endl;
-    // std::cout << "Called f() in RDMFT_LCAO, E[2] = " << this->rdmft_ptr->E_RDMFT[2] << std::endl;
-    // std::cout << "Called f() in RDMFT_LCAO, E[3] = " << this->rdmft_ptr->E_RDMFT[3] << std::endl;
+    //
+    GlobalV::ofs_running 
+         << "Before calling cal_Energy in RDMFT_LCAO constructor" << std::endl;
+    rdmft_ptr->cal_Energy(1);
+
+    GlobalV::ofs_running << "Called f() in RDMFT_LCAO, Etotal = " << this->rdmft_solver.Etotal << std::endl;
+    GlobalV::ofs_running << "Called f() in RDMFT_LCAO, Etotal = " << this->rdmft_ptr->Etotal << std::endl;
+    GlobalV::ofs_running << "Called f() in RDMFT_LCAO, E[0] = " << this->rdmft_ptr->E_RDMFT[0] << std::endl;
+    GlobalV::ofs_running << "Called f() in RDMFT_LCAO, E[1] = " << this->rdmft_ptr->E_RDMFT[1] << std::endl;
+    GlobalV::ofs_running << "Called f() in RDMFT_LCAO, E[2] = " << this->rdmft_ptr->E_RDMFT[2] << std::endl;
+    GlobalV::ofs_running << "Called f() in RDMFT_LCAO, E[3] = " << this->rdmft_ptr->E_RDMFT[3] << std::endl;
 
     // const integer nbands = static_cast<integer>(inp.nbands > 0 ? inp.nbands : 1);
     // const integer stiefel_n = nbands;
@@ -159,10 +170,10 @@ realdp RDMFT_LCAO<TK, TR>::f(const Variable& x) const
 
     VariableToOccNumWfc(x, occ_num, wfc);
 
-    if(false)
+    if(true)
     {
     std::cout << "Calling f" << std::endl;
-
+    std::cout << "Occupation number:" << std::endl;
     occ_num.print(std::cout);
     std::cout << "Wavefunction coefficients:" << std::endl;
     const int nks = wfc.get_nk();

source/source_esolver/esolver_rdmft_lcao.cpp

@@ -803,7 +803,7 @@ void ESolver_RDMFT_LCAO<TK, TR>::setup_initial_guess(UnitCell& ucell, const Inpu
 
 
     // this->X = std::move(initial_variable);
-    if(false) // for debug
+    if(true) // for debug
         this->X.Print("Initial variable for DirectMin:");
     // }
 }