Fix: update kinetic energy when all atoms are fixed (#5729)

YuLiu98 · web-flow · commit 89df0f2ffc8e · 2024-12-14T09:14:02.000+08:00
* Fix: update kinetic energy when all atoms are fixed

* fix wrong order
diff --git a/source/module_md/md_func.cpp b/source/module_md/md_func.cpp
@@ -453,6 +453,7 @@ double current_temp(double& kinetic,
 {
     if (3 * natom == frozen_freedom)
     {
+        kinetic = 0.0;
         return 0.0;
     }
     else

Original file line number	Diff line number	Diff line change
`@@ -453,6 +453,7 @@ double current_temp(double& kinetic,`
`453`	`453`	`{`
`454`	`454`	`if (3 * natom == frozen_freedom)`
`455`	`455`	`{`
	`456`	`+ kinetic = 0.0;`
`456`	`457`	`return 0.0;`
`457`	`458`	`}`
`458`	`459`	`else`