for lcao and lcao_in_pw diag_ethr = 0.0

Qianruipku · Qianruipku · commit 38b337537849 · 2022-05-05T13:54:21.000+08:00
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -151,10 +151,10 @@ void ESolver_KS:: set_ethr(const int istep, const int iter)
 		this->diag_ethr = std::min( this->diag_ethr, 0.1*this->drho/ std::max(1.0, GlobalC::CHR.nelec));
 
     }
-    // if(GlobalV::BASIS_TYPE=="lcao" || GlobalV::BASIS_TYPE=="lcao_in_pw") 
-    // {
-    //     this->diag_ethr = 0.0;
-    // }
+    if(GlobalV::BASIS_TYPE=="lcao" || GlobalV::BASIS_TYPE=="lcao_in_pw") 
+    {
+        this->diag_ethr = 0.0;
+    }
 }
 
 void ESolver_KS:: printhead()

Original file line number	Diff line number	Diff line change
`@@ -151,10 +151,10 @@ void ESolver_KS:: set_ethr(const int istep, const int iter)`
`151`	`151`	`this->diag_ethr = std::min( this->diag_ethr, 0.1*this->drho/ std::max(1.0, GlobalC::CHR.nelec));`
`152`	`152`
`153`	`153`	`}`
`154`		`- // if(GlobalV::BASIS_TYPE=="lcao" \|\| GlobalV::BASIS_TYPE=="lcao_in_pw")`
`155`		`- // {`
`156`		`- // this->diag_ethr = 0.0;`
`157`		`- // }`
	`154`	`+ if(GlobalV::BASIS_TYPE=="lcao" \|\| GlobalV::BASIS_TYPE=="lcao_in_pw")`
	`155`	`+ {`
	`156`	`+ this->diag_ethr = 0.0;`
	`157`	`+ }`
`158`	`158`	`}`
`159`	`159`
`160`	`160`	`void ESolver_KS:: printhead()`