MPQC
2.3.1
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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_ |
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::Convergence.