sc_MolEnergyConvergence (3) - Linux Man Pages
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
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:
- The MolecularEnergy object. This is required.
- 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.
Generated automatically by Doxygen for MPQC from the source code.