sc::MolEnergyConvergence(3) | MPQC | sc::MolEnergyConvergence(3) |
sc::MolEnergyConvergence
Inherits sc::Convergence.
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.
void set_defaults ()
Ref< MolecularEnergy > mole_
int cartesian_
The KeyVal constructor. In addition to the keywords read by Convergence, the following keywords are examined:
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.
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Sun Oct 4 2020 | Version 2.3.1 |