bfgs_trad

19hello · 19hello · commit 55ee2c0f1e6b · 2024-11-20T05:57:15.000Z
diff --git a/source/module_relax/relax_old/ions_move_methods.cpp b/source/module_relax/relax_old/ions_move_methods.cpp
@@ -34,8 +34,7 @@ void Ions_Move_Methods::allocate(const int &natom)
     }
     else if(Ions_Move_Basic::relax_method == "bfgs_trad")
     {
-        this->bfgs_trad.allocate(natom);
-        
+        this->bfgs_trad.allocate(natom);       
     }
     else
     {
@@ -77,8 +76,7 @@ void Ions_Move_Methods::cal_movement(const int &istep,
     }
     else if(Ions_Move_Basic::relax_method == "bfgs_trad")
     {
-        bfgs_trad.relax_step(f,ucell);
-        
+        bfgs_trad.relax_step(f,ucell);        
     }
     else
     {

Original file line number	Diff line number	Diff line change
`@@ -34,8 +34,7 @@ void Ions_Move_Methods::allocate(const int &natom)`
`34`	`34`	`}`
`35`	`35`	`else if(Ions_Move_Basic::relax_method == "bfgs_trad")`
`36`	`36`	`{`
`37`		`- this->bfgs_trad.allocate(natom);`
`38`		`-`
	`37`	`+ this->bfgs_trad.allocate(natom);`
`39`	`38`	`}`
`40`	`39`	`else`
`41`	`40`	`{`
`@@ -77,8 +76,7 @@ void Ions_Move_Methods::cal_movement(const int &istep,`
`77`	`76`	`}`
`78`	`77`	`else if(Ions_Move_Basic::relax_method == "bfgs_trad")`
`79`	`78`	`{`
`80`		`- bfgs_trad.relax_step(f,ucell);`
`81`		`-`
	`79`	`+ bfgs_trad.relax_step(f,ucell);`
`82`	`80`	`}`
`83`	`81`	`else`
`84`	`82`	`{`