sc::MolEnergyConvergence Class Reference

Inheritance diagram for sc::MolEnergyConvergence:
sc::Convergence sc::SavableState sc::DescribedClass sc::RefCount sc::Identity

List of all members.

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< MolecularEnergymole_
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.


The documentation for this class was generated from the following file:

Generated at Tue Dec 7 01:06:24 2010 for MPQC 2.3.1 using the documentation package Doxygen 1.6.3.