Fix: indicate whether relaxation has converged (#1704)

wenfei-li · wenfei-li · dyzheng · commit 6d5709c6f438 · 2022-12-30T12:23:24.000+08:00
* Fix : turn off relax_new if bfgs is used

* Fix : indicate whether relaxation has converged

Co-authored-by: wenfei-li &lt;liwenfei@gmail.com&gt;
diff --git a/source/module_relax/relax_new/relax.cpp b/source/module_relax/relax_new/relax.cpp
@@ -208,6 +208,15 @@ bool Relax::setup_gradient(const ModuleBase::matrix& force, const ModuleBase::ma
         GlobalV::ofs_running << "\n Threshold is = " << GlobalV::STRESS_THR << std::endl;
     }
 
+	if(force_converged)
+	{
+		GlobalV::ofs_running << "\n Relaxation is converged!" << std::endl;
+	}
+	else
+	{
+		GlobalV::ofs_running << "\n Relaxation is not converged yet!" << std::endl;
+	}
+
     return force_converged;
 }
 

Original file line number	Diff line number	Diff line change
`@@ -208,6 +208,15 @@ bool Relax::setup_gradient(const ModuleBase::matrix& force, const ModuleBase::ma`
`208`	`208`	`GlobalV::ofs_running << "\n Threshold is = " << GlobalV::STRESS_THR << std::endl;`
`209`	`209`	`}`
`210`	`210`
	`211`	`+ if(force_converged)`
	`212`	`+ {`
	`213`	`+ GlobalV::ofs_running << "\n Relaxation is converged!" << std::endl;`
	`214`	`+ }`
	`215`	`+ else`
	`216`	`+ {`
	`217`	`+ GlobalV::ofs_running << "\n Relaxation is not converged yet!" << std::endl;`
	`218`	`+ }`
	`219`	`+`
`211`	`220`	`return force_converged;`
`212`	`221`	`}`
`213`	`222`