Fix: update kinetic energy when all atoms are fixed

YuLiu98 · YuLiu98 · commit 82537ede6294 · 2024-12-13T16:21:35.000+08:00
diff --git a/source/module_md/md_func.cpp b/source/module_md/md_func.cpp
@@ -454,6 +454,7 @@ double current_temp(double& kinetic,
     if (3 * natom == frozen_freedom)
     {
         return 0.0;
+        kinetic = 0.0;
     }
     else
     {

Original file line number	Diff line number	Diff line change
`@@ -454,6 +454,7 @@ double current_temp(double& kinetic,`
`454`	`454`	`if (3 * natom == frozen_freedom)`
`455`	`455`	`{`
`456`	`456`	`return 0.0;`
	`457`	`+ kinetic = 0.0;`
`457`	`458`	`}`
`458`	`459`	`else`
`459`	`460`	`{`