sc::MolEnergyConvergence(3) MPQC sc::MolEnergyConvergence(3)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
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.
Author
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Version 2.3.1 Fri Feb 19 2016 sc::MolEnergyConvergence(3)
