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¶

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.

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.