MPQC  2.3.1
Public Member Functions | Protected Member Functions | Protected Attributes
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

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 Feb 28 2012 20:22:12 for MPQC 2.3.1 using the documentation package Doxygen 1.7.6.1.