fix the output value of ediff in abaucs.json (#3787)

deepmodeling · Mar 25, 2024 · e2bdb53 · e2bdb53
1 parent bdf0a59
commit e2bdb53
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Showing 3 changed files with 4 additions and 2 deletions.
diff --git a/source/module_elecstate/elecstate_print.cpp b/source/module_elecstate/elecstate_print.cpp
@@ -261,6 +261,7 @@ void ElecState::print_etot(const bool converged,
     {
         this->f_en.etot_old = this->f_en.etot;
     }
+    this->f_en.etot_delta = this->f_en.etot - this->f_en.etot_old;
 
     // mohan update 2011-02-26
     std::stringstream ss;
@@ -374,7 +375,7 @@ void ElecState::print_etot(const bool converged,
             }
             std::cout << std::setprecision(6);
             std::cout << std::setw(15) << this->f_en.etot * ModuleBase::Ry_to_eV;
-            std::cout << std::setw(15) << (this->f_en.etot - this->f_en.etot_old) * ModuleBase::Ry_to_eV;
+            std::cout << std::setw(15) << this->f_en.etot_delta * ModuleBase::Ry_to_eV;
             std::cout << std::setprecision(3);
             std::cout << std::setw(11) << scf_thr;
             if (elecstate::get_xc_func_type() == 3 || elecstate::get_xc_func_type() == 5)

diff --git a/source/module_elecstate/fp_energy.h b/source/module_elecstate/fp_energy.h
@@ -14,6 +14,7 @@ struct fenergy
 {
     double etot = 0.0;     ///< the total free energy
     double etot_old = 0.0; ///< old total free energy
+    double etot_delta = 0.0; // the difference of total energy between two steps = etot - etot_old
 
     double eband = 0.0;          ///< the band energy
     double deband = 0.0;         ///< correction for variational energy

diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -463,7 +463,7 @@ namespace ModuleESolver
                 Json::add_output_scf_mag(
                     GlobalC::ucell.magnet.tot_magnetization, GlobalC::ucell.magnet.abs_magnetization,
                     this->pelec->f_en.etot * ModuleBase::Ry_to_eV,
-                    (this->pelec->f_en.etot - this->pelec->f_en.etot_old) * ModuleBase::Ry_to_eV,
+                    this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV,
                     drho,
                     duration
                 );