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2014年 7月 21日 (月) 18:51:10 JST
#34062: Use GEDIIS superposed force to calculate RFO step
Open Date: 2014-07-21 18:35
Last Update: 2014-07-21 18:51
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Last Changes/Comment for this Ticket:
2014-07-21 18:51 Update by: ktns
* Ticket Close date set to 2014-07-21 18:51
* 状況 Update from オープン to 完了.
* 解決法 Update from なし to 修正済み.
Comment:
fixed by r1703
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Ticket Status:
Reporter: ktns
Owner: ktns
Type: バグ
Status: 完了
Priority: 5 - 中
MileStone: ver0.4.0
Component: (未割り当て)
Severity: 5 - 中
Resolution: 修正済み
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Ticket details:
According to Eq.7 of Ref. LF_2006, the RFO step as a 2nd order correction of the GEDIIS geometry,
should be calculated by the GEDIIS superposed force, instead of the force obtained from previous geometry.
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