delete the energy threshold in iter_finish()

WHUweiqingzhou · WHUweiqingzhou · commit d4540f05e019 · 2024-10-31T11:06:11.000+08:00
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -681,13 +681,6 @@ void ESolver_KS<T, Device>::iter_finish(int& iter)
     }
     this->pelec->f_en.etot_delta = this->pelec->f_en.etot - this->pelec->f_en.etot_old;
     this->pelec->f_en.etot_old = this->pelec->f_en.etot;
-
-    // add a energy threshold for SCF convergence
-    if (this->scf_ene_thr > 0.0 && this->conv_esolver == 1) // only check when density is converged
-    {
-        this->conv_esolver
-            = (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);
-    }
 }
 
 //! Something to do after SCF iterations when SCF is converged or comes to the max iter step.

Original file line number	Diff line number	Diff line change
`@@ -681,13 +681,6 @@ void ESolver_KS<T, Device>::iter_finish(int& iter)`
`681`	`681`	`}`
`682`	`682`	`this->pelec->f_en.etot_delta = this->pelec->f_en.etot - this->pelec->f_en.etot_old;`
`683`	`683`	`this->pelec->f_en.etot_old = this->pelec->f_en.etot;`
`684`		`-`
`685`		`- // add a energy threshold for SCF convergence`
`686`		`- if (this->scf_ene_thr > 0.0 && this->conv_esolver == 1) // only check when density is converged`
`687`		`- {`
`688`		`- this->conv_esolver`
`689`		`- = (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);`
`690`		`- }`
`691`	`684`	`}`
`692`	`685`
`693`	`686`	`//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.`