allow SCF converges at 1-st iteration

WHUweiqingzhou · WHUweiqingzhou · commit 38a9a5601754 · 2024-10-25T16:24:53.000+08:00
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -676,7 +676,7 @@ void ESolver_KS<T, Device>::iter_finish(int& iter)
     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);
     }
 }
 

Original file line number	Diff line number	Diff line change
`@@ -676,7 +676,7 @@ void ESolver_KS<T, Device>::iter_finish(int& iter)`
`676`	`676`	`if (this->conv_esolver == 1) // only check when density is converged`
`677`	`677`	`{`
`678`	`678`	`this->conv_esolver`
`679`		`- = (iter != 1 && std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);`
	`679`	`+ = (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);`
`680`	`680`	`}`
`681`	`681`	`}`
`682`	`682`