sc::MolEnergyConvergence Class Reference
Inheritance diagram for sc::MolEnergyConvergence:
Public Member Functions | |
| MolEnergyConvergence (StateIn &) | |
| MolEnergyConvergence (const Ref< KeyVal > &) | |
| The KeyVal constructor. More... | |
| 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. More... | |
| 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 | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
 Public Member Functions inherited from sc::Convergence | |
| Convergence (double tolerance) | |
| Convergence (StateIn &) | |
| Convergence (const Ref< KeyVal > &) | |
| The KeyVal constructor reads the following keywords: More... | |
| 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. More... | |
| virtual void | reset () |
| Set the current gradient and displacement to null. | |
| void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
| Public Member Functions inherited from sc::SavableState | |
| SavableState & | operator= (const SavableState &) |
| void | save_state (StateOut &) |
| Save the state of the object as specified by the StateOut object. More... | |
| void | save_object_state (StateOut &) |
| This can be used for saving state when the exact type of the object is known for both the save and the restore. More... | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. More... | |
| Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More... | |
| const char * | class_name () const |
| Return the name of the object's exact type. | |
| int | class_version () const |
| Return the version of the class. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More... | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| int | lock_ptr () const |
| Lock this object. | |
| int | unlock_ptr () const |
| Unlock this object. | |
| void | use_locks (bool inVal) |
| start and stop using locks on this object | |
| refcount_t | nreference () const |
| Return the reference count. | |
| refcount_t | reference () |
| Increment the reference count and return the new count. | |
| refcount_t | dereference () |
| Decrement the reference count and return the new count. | |
| int | managed () const |
| void | unmanage () |
| Turn off the reference counting mechanism for this object. More... | |
Protected Member Functions | |
| void | set_defaults () |
| Protected Member Functions inherited from sc::Convergence | |
| void | check_conv (const char *heading, double val, double bound, int &pass, int &fail) |
| void | set_defaults () |
| Protected Member Functions inherited from sc::SavableState | |
| SavableState (const SavableState &) | |
| SavableState (StateIn &) | |
| Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More... | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
Protected Attributes | |
| Ref< MolecularEnergy > | mole_ |
| int | cartesian_ |
| Protected Attributes inherited from sc::Convergence | |
| RefSCVector | grad_ |
| RefSCVector | x_ |
| RefSCVector | nextx_ |
| int | use_max_disp_ |
| double | max_disp_ |
| int | use_max_grad_ |
| double | max_grad_ |
| int | use_rms_disp_ |
| double | rms_disp_ |
| int | use_rms_grad_ |
| double | rms_grad_ |
| int | use_graddisp_ |
| double | graddisp_ |
Additional Inherited Members | |
| Static Public Member Functions inherited from sc::SavableState | |
| static void | save_state (SavableState *s, StateOut &) |
| static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state. More... | |
| static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring. | |
| static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
Constructor & Destructor Documentation
◆ MolEnergyConvergence()
The KeyVal constructor.
In addition to the keywords read by Convergence, the following keywords are examined:
energyThe MolecularEnergy object. This is required.
cartesianIf true, cartesian displacements and gradients will be compared to the convergence criteria. The default is true.
Member Function Documentation
◆ save_data_state()
|
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.
The documentation for this class was generated from the following file:
- src/lib/chemistry/molecule/energy.h