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

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Merged
merged 2 commits into from
Dec 14, 2024
Merged

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

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82537ed
Fix: update kinetic energy when all atoms are fixed
YuLiu98 Dec 13, 2024
07e15d6
fix wrong order
YuLiu98 Dec 13, 2024
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1 change: 1 addition & 0 deletions source/module_md/md_func.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -454,6 +454,7 @@ double current_temp(double& kinetic,
if (3 * natom == frozen_freedom)
{
return 0.0;
kinetic = 0.0;
}
else
{
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