sc::MolEnergyConvergence

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_

Additional Inherited Members

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

int sc::MolEnergyConvergence::converged () [virtual]

Return nonzero if the optimization has converged.

Reimplemented from sc::Convergence.

void sc::MolEnergyConvergence::get_grad (const Ref< Function > &) [virtual]

Set the current gradient and displacement.

Reimplemented from sc::Convergence.

void sc::MolEnergyConvergence::get_x (const Ref< Function > &) [virtual]

Reimplemented from sc::Convergence.

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::SavableState.

void sc::MolEnergyConvergence::set_nextx (const RefSCVector &) [virtual]

Reimplemented from sc::Convergence.

Author

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