Feature: make SCF converges only if drho and dene is smaller than threshold

docs/advanced/input_files/input-main.md

@@ -1187,7 +1187,7 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The
 
 - **Type**: Real
 - **Description**: It's the energy threshold for electronic iteration. It represents the total energy error between two sequential densities from electronic iterations.
-- **Default**: -1.0. If the user does not set this parameter, it will not take effect.
+- **Default**: 1.0. If the user does not set this parameter, it will not take effect.
 - **Unit**: eV
 
 ### scf_thr_type

source/module_esolver/esolver_ks.cpp

@@ -673,10 +673,10 @@ void ESolver_KS<T, Device>::iter_finish(int& iter)
     this->pelec->f_en.etot_old = this->pelec->f_en.etot;
 
     // add a energy threshold for SCF convergence
-    if (this->conv_esolver == 0) // only check when density is not converged
+    if (this->conv_esolver == 1) // only check when density is converged
     {
         this->conv_esolver
-            = (iter != 1 && std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);
+            = (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);
     }
 }
 

source/module_esolver/esolver_ks_pw.cpp

@@ -441,6 +441,7 @@ void ESolver_KS_PW<T, Device>::update_pot(const int istep, const int iter)
         }
         this->pelec->pot->update_from_charge(this->pelec->charge, &GlobalC::ucell);
         this->pelec->f_en.descf = this->pelec->cal_delta_escf();
+        MPI_Bcast(&(this->pelec->f_en.descf), 1, MPI_DOUBLE, 0, PARAPW_WORLD);
     }
     else
     {

source/module_esolver/esolver_sdft_pw.cpp

@@ -231,6 +231,7 @@ void ESolver_SDFT_PW::hamilt2density(int istep, int iter, double ethr)
         }
 #endif
     }
+    MPI_Bcast(&(this->pelec->f_en.deband), 1, MPI_DOUBLE, 0, PARAPW_WORLD);
 }
 
 double ESolver_SDFT_PW::cal_energy()

source/module_io/test/read_input_ptest.cpp

@@ -164,7 +164,7 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_EQ(PARAM.inp.test_force, 0);
     EXPECT_EQ(param.inp.test_stress, 0);
     EXPECT_NEAR(param.inp.scf_thr, 1.0e-8, 1.0e-15);
-    EXPECT_NEAR(param.inp.scf_ene_thr, -1.0, 1.0e-15);
+    EXPECT_NEAR(param.inp.scf_ene_thr, 1.0, 1.0e-15);
     EXPECT_EQ(param.inp.scf_nmax, 50);
     EXPECT_EQ(param.inp.relax_nmax, 1);
     EXPECT_EQ(param.inp.out_stru, 0);

source/module_parameter/input_parameter.h

@@ -112,7 +112,7 @@ struct Input_para
     bool gamma_only = false;   ///< for plane wave.
     int scf_nmax = 100;        ///< number of max elec iter
     double scf_thr = -1.0;     ///< \sum |rhog_out - rhog_in |^2
-    double scf_ene_thr = -1.0; ///< energy threshold for scf convergence, in eV
+    double scf_ene_thr = 1.0; ///< energy threshold for scf convergence, in eV
     int scf_thr_type = -1;     ///< type of the criterion of scf_thr, 1: reci drho, 2: real drho
     bool final_scf = false;    ///< whether to do final scf