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Geometry optimization,The Conjugate Gradient Program,1、可变尺度法(variable metric methods)quasi-Newton methods,2、常用力常数更新方法,(1)Murtagh/Sargent (MS):,(2)Broyden/Fletcher/ Goldfarb/ Shanno (BFGS):,(3)Davidon/Fletcher/Powell (DFP):,(4) Combined method(BFGS/DFP),When S10, DFP methodOtherwise, BFGS method,DFP 程序,