sc::MolEnergyConvergence(3)

NAME
sc::MolEnergyConvergence -

SYNOPSIS

Inherits sc::Convergence'.

  Public Member Functions
MolEnergyConvergence (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'.

  Protected Member Functions
void set_defaults ()

  Protected Attributes
Ref< MolecularEnergy > mole_
int cartesian_

Constructor & Destructor Documentation

  sc::MolEnergyConvergence::MolEnergyConvergence (const Ref< 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'.

Member Function Documentation

  void sc::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::Convergence'.

Author

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