sc::MolEnergyConvergence

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Version 2.3.1                                    Sun Oct 4 2020                      sc::MolEnergyConvergence(3)

sc::MolEnergyConvergence::MolEnergyConvergence(constRef<KeyVal>&)
       The KeyVal constructor. In addition to the keywords read by Convergence, the following keywords are
       examined:

       energy
           The MolecularEnergy object. This is required.

       cartesian
           If  true,  cartesian  displacements  and  gradients will be compared to the convergence criteria. The
           default is true.

voidsc::MolEnergyConvergence::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::SavableState.

       sc::MolEnergyConvergence

       Inherits sc::Convergence.

   PublicMemberFunctionsMolEnergyConvergence (StateIn &)
       MolEnergyConvergence (const Ref< KeyVal > &)
           The KeyVal constructor.
       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.
       void get_grad (const Ref< Function > &)
           Set the current gradient and displacement.
       void get_x (const Ref< Function > &)
       void set_nextx (const RefSCVector &)
       int converged ()
           Return nonzero if the optimization has converged.

   ProtectedMemberFunctions
       void set_defaults ()

   ProtectedAttributesRef< MolecularEnergy > mole_
       int cartesian_AdditionalInheritedMembers