Correct the name of eion_elec to elocal_pp, since the nonlocal part i…

…s not considered. Delet the output of Ekinetic, since it only works for local pp.
deepmodeling · Jan 5, 2025 · 168e9b9 · 168e9b9
1 parent 6213fdf
commit 168e9b9
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Showing 6 changed files with 8 additions and 10 deletions.
diff --git a/source/module_elecstate/elecstate_energy.cpp b/source/module_elecstate/elecstate_energy.cpp
@@ -311,7 +311,7 @@ void ElecState::cal_energies(const int type)
         this->f_en.edftu = get_dftu_energy();
     }
 
-    this->f_en.eion_elec = get_local_pp_energy();
+    this->f_en.e_local_pp = get_local_pp_energy();
 
 #ifdef __DEEPKS
     // energy from deepks

diff --git a/source/module_elecstate/elecstate_energy_terms.cpp b/source/module_elecstate/elecstate_energy_terms.cpp
@@ -41,7 +41,7 @@ double ElecState::get_dftu_energy()
 
 double ElecState::get_local_pp_energy()
 {
-    double local_pseudopot_energy = 0.;                   // electron-ion interaction energy
+    double local_pseudopot_energy = 0.;                   // electron-ion interaction energy from local pseudopotential
     for (int is = 0; is < PARAM.inp.nspin; ++is)
     {
         local_pseudopot_energy += BlasConnector::dot(this->charge->rhopw->nrxx, this->pot->get_fixed_v(), 1, this->charge->rho[is], 1)

diff --git a/source/module_elecstate/elecstate_print.cpp b/source/module_elecstate/elecstate_print.cpp
@@ -341,10 +341,8 @@ void ElecState::print_etot(const Magnetism& magnet,
         energies_Ry.push_back(this->f_en.demet);
         titles.push_back("E_descf");
         energies_Ry.push_back(this->f_en.descf);
-        titles.push_back("E_IonElec");
-        energies_Ry.push_back(this->f_en.eion_elec);
-        titles.push_back("E_Kinetic");
-        energies_Ry.push_back(this->f_en.etot - this->f_en.eion_elec - this->f_en.hartree_energy - this->f_en.etxc + this->f_en.etxcc - this->f_en.ewald_energy);
+        titles.push_back("E_LocalPP");
+        energies_Ry.push_back(this->f_en.e_local_pp);
         std::string vdw_method = PARAM.inp.vdw_method;
         if (vdw_method == "d2") // Peize Lin add 2014-04, update 2021-03-09
         {

diff --git a/source/module_elecstate/fp_energy.h b/source/module_elecstate/fp_energy.h
@@ -45,7 +45,7 @@ struct fenergy
     double escon = 0.0; ///< spin constraint energy
 
     double ekinetic = 0.0;  /// kinetic energy, used in OFDFT
-    double eion_elec = 0.0; /// ion-electron interaction energy, used in OFDFT
+    double e_local_pp = 0.0; /// ion-electron interaction energy contributed by local pp, used in OFDFT
 
     double calculate_etot();
     double calculate_harris();

diff --git a/source/module_esolver/esolver_of.cpp b/source/module_esolver/esolver_of.cpp
@@ -571,7 +571,7 @@ double ESolver_OF::cal_energy()
     }
     Parallel_Reduce::reduce_all(pseudopot_energy);
     this->pelec->f_en.ekinetic = kinetic_energy;
-    this->pelec->f_en.eion_elec = pseudopot_energy;
+    this->pelec->f_en.e_local_pp = pseudopot_energy;
     this->pelec->f_en.etot += kinetic_energy + pseudopot_energy;
     return this->pelec->f_en.etot;
 }

diff --git a/source/module_esolver/esolver_of_tool.cpp b/source/module_esolver/esolver_of_tool.cpp
@@ -438,8 +438,8 @@ void ESolver_OF::print_info()
         energies_Ry.push_back(this->pelec->f_en.hartree_energy);
         titles.push_back("E_xc");
         energies_Ry.push_back(this->pelec->f_en.etxc - this->pelec->f_en.etxcc);
-        titles.push_back("E_IonElec");
-        energies_Ry.push_back(this->pelec->f_en.eion_elec);
+        titles.push_back("E_LocalPP");
+        energies_Ry.push_back(this->pelec->f_en.e_local_pp);
         titles.push_back("E_Ewald");
         energies_Ry.push_back(this->pelec->f_en.ewald_energy);
         if (this->of_kinetic_ == "tf" || this->of_kinetic_ == "tf+" || this->of_kinetic_ == "wt")