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Author: Kai Luo

source/source_esolver/directmin_problems/rdmft_lcao.cpp

@@ -63,15 +63,15 @@ 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();
+    // rdmft_ptr->cal_Energy();
 
-    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;
+    // 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;
 
     // const integer nbands = static_cast<integer>(inp.nbands > 0 ? inp.nbands : 1);
     // const integer stiefel_n = nbands;
@@ -121,6 +121,7 @@ RDMFT_LCAO<TK, TR>::RDMFT_LCAO(UnitCell& ucell, const Input_para& inp)
 
     // this->mani->ChooseParamsSet4();
 
+    this->printInfo();
 }
 
 // template <typename TK, typename TR>
@@ -192,7 +193,7 @@ realdp RDMFT_LCAO<TK, TR>::f(const Variable& x) const
         ModuleBase::WARNING("RDMFT_LCAO", "UnitCell reference is unavailable before calling update_elec");
         throw std::runtime_error("RDMFT_LCAO::f requires a valid UnitCell reference");
     }
-    if(false)
+    if(true)
     {
     std::cout << "before update_elec" << std::endl;
     std::cout << "  nk_total = " << this->nk_total << ", nbands_total = " << this->nbands_total << std::endl;
@@ -459,6 +460,21 @@ void RDMFT_LCAO<TK, TR>::KSStateToVariable(const ModuleBase::matrix& occ_num,
     this->rdmft_ptr->update_elec(*this->ucell_ref_, occ_num, wfc);
 }
 
+template <typename TK, typename TR>
+void RDMFT_LCAO<TK, TR>::printInfo() 
+{
+    std::cout << std::endl;
+    std::cout << "----------------------------------------" << std::endl;
+    std::cout << "RDMFT_LCAO Problem Info:" << std::endl;
+    std::cout << "  Number of spins: " << nspin << std::endl;
+    std::cout << "  Total k-points: " << nk_total << std::endl;
+    std::cout << "  Total bands: " << nbands_total << std::endl;
+    std::cout << "  Total basis functions: " << nbasis_total << std::endl;
+    std::cout << "----------------------------------------" << std::endl;
+    std::cout << std::endl;
+
+}
+
 // Explicit template instantiations for the typical scalar combinations used in ABACUS.
 template class RDMFT_LCAO<double, double>;
 template class RDMFT_LCAO<std::complex<double>, double>;

source/source_esolver/directmin_problems/rdmft_lcao.h

@@ -95,6 +95,7 @@ class RDMFT_LCAO : public Problem, public ESolver_KS_LCAO<TK, TR>
                            const psi::Psi<TK>& wfc,
                            Variable& x) const;
 
+    void printInfo();
 
 };
 

source/source_esolver/esolver_rdmft_lcao.cpp

@@ -86,7 +86,7 @@ void ESolver_RDMFT_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input
 
 
     // Call parent class method properly
-    // this->ESolver_KS_LCAO<double, double>::before_all_runners(ucell, inp);
+    ESolver_KS_LCAO<TK, TR>::before_all_runners(ucell, inp);
 
     // Initialize the DirectMin solver based on the optimization approach
     this->initialize(ucell, inp);
@@ -757,7 +757,10 @@ void ESolver_RDMFT_LCAO<TK, TR>::setup_initial_guess(UnitCell& ucell, const Inpu
         {
             K_Vectors & kv = p_esolver->get_kv();
             occ_buffer[ib] = p_esolver->get_pelec()->wg(ik, ib) / kv.wk[ik];
-            std::cout << "Initial occupation for k-point " << ik << ", band " << ib << ": " << occ_buffer[ib] << std::endl;
+            if(false)
+            {
+                std::cout << "Initial occupation for k-point " << ik << ", band " << ib << ": " << occ_buffer[ib] << std::endl;
+            }
         }
 
     }