Update source/module_esolver/esolver_ks.cpp

WHUweiqingzhou · dyzheng · web-flow · commit cf4a4db5e784 · 2024-10-29T08:59:42.000+09:00
update corresponding comment

Co-authored-by: dyzheng &lt;zhengdy@dp.tech&gt;
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -673,7 +673,7 @@ 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->scf_ene_thr > 0.0 && this->conv_esolver == 1) // only check when density is not converged
+    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);

Original file line number	Diff line number	Diff line change
`@@ -673,7 +673,7 @@ void ESolver_KS<T, Device>::iter_finish(int& iter)`
`673`	`673`	`this->pelec->f_en.etot_old = this->pelec->f_en.etot;`
`674`	`674`
`675`	`675`	`// add a energy threshold for SCF convergence`
`676`		`- if (this->scf_ene_thr > 0.0 && this->conv_esolver == 1) // only check when density is not converged`
	`676`	`+ if (this->scf_ene_thr > 0.0 && this->conv_esolver == 1) // only check when density is converged`
`677`	`677`	`{`
`678`	`678`	`this->conv_esolver`
`679`	`679`	`= (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);`