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sc::EFCOpt Class Reference The EFCOpt class implements eigenvector following as described by Baker in J. More... #include <efc.h> Inheritance diagram for sc::EFCOpt: [legend]Collaboration diagram for sc::EFCOpt: [legend]List of all members. Public Methods   EFCOpt (const Ref< KeyVal > &)   The KeyVal constructor reads the following keywords:. More...   EFCOpt (StateIn &)   ~EFCOpt () void  save_data_state (StateOut &)   Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More... void  apply_transform (const Ref< NonlinearTransform > &) void  init ()   Initialize the optimizer. int  update ()   Take a step. More... Protected Attributes int  tstate int  modef double  maxabs_gradient double  convergence_ double  accuracy_ RefSymmSCMatrix  hessian_ Ref< HessianUpdate >  update_ RefSCVector  last_mode_ Detailed Description The EFCOpt class implements eigenvector following as described by Baker in J. Comput. Chem., Vol 7, No 4, 385-395, 1986. Constructor & Destructor Documentation sc::EFCOpt::EFCOpt (  const Ref< KeyVal > &    )    The KeyVal constructor reads the following keywords:. update This gives an HessianUpdate object. The default is to not update the hessian. transition_state If this is true than a transition state search will be performed. The default is false. mode_following If this is true, then the initial search direction for a transition state search will be choosen to similar to the first coordinate of the Function. The default is false. hessian By default, the guess hessian is obtained from the Function object. This keyword specifies an lower triangle array (the second index must be less than or equal to than the first) that replaces the guess hessian. If some of the elements are not given, elements from the guess hessian will be used. accuracy The accuracy with which the first gradient will be computed. If this is too large, it may be necessary to evaluate the first gradient point twice. If it is too small, it may take longer to evaluate the first point. The default is 0.0001. Member Function Documentation void sc::EFCOpt::save_data_state (  StateOut &    )  [virtual]   Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented from sc::Optimize. int sc::EFCOpt::update (    )  [virtual]   Take a step. Returns 1 if the optimization has converged, otherwise 0. Implements sc::Optimize. The documentation for this class was generated from the following file: efc.h