The EFCOpt class implements eigenvector following as described by Baker in J. More...
#include <math/optimize/efc.h>
Public Member Functions | |
| EFCOpt (const Ref< KeyVal > &) | |
| The KeyVal constructor reads the following keywords: More... | |
| EFCOpt (StateIn &) | |
| 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 | apply_transform (const Ref< NonlinearTransform > &) |
| void | init () |
| int | update () |
| Take a step. More... | |
| void | print (std::ostream &=ExEnv::out0()) const |
| Print the object. | |
 Public Member Functions inherited from sc::Optimize | |
| Optimize (StateIn &) | |
| Restore the state of a Function object. | |
| Optimize (const Ref< KeyVal > &) | |
| The KeyVal constructor reads the following information: 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 int | optimize () |
| Do the optimization. More... | |
| void | set_checkpoint () |
| Set up for checkpointing. | |
| void | set_checkpoint_file (const char *) |
| void | set_function (const Ref< Function > &) |
| Set the function to be optimized. | |
| void | set_max_iterations (int) |
| Set the iteration limit. | |
| Ref< Function > | function () const |
| Returns information about the Function being optimized. | |
| Ref< Convergence > | convergence () const |
| Return information about the Convergence object being used. | |
| Ref< SCMatrixKit > | matrixkit () const |
| RefSCDimension | dimension () const |
| 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 Attributes | |
| int | tstate |
| int | modef |
| double | maxabs_gradient |
| double | convergence_ |
| double | accuracy_ |
| RefSymmSCMatrix | hessian_ |
| Ref< HessianUpdate > | update_ |
| RefSCVector | last_mode_ |
| Protected Attributes inherited from sc::Optimize | |
| int | max_iterations_ |
| int | n_iterations_ |
| int | ckpt_ |
| int | print_timings_ |
| double | max_stepsize_ |
| std::string | ckpt_file_ |
| Ref< Function > | function_ |
| Ref< Convergence > | conv_ |
| Ref< MessageGrp > | msg_ |
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) |
| Protected Member Functions inherited from sc::Optimize | |
| void | init () |
| Initialize the optimizer. | |
| 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 &) |
Detailed Description
The EFCOpt class implements eigenvector following as described by Baker in J.
Comput. Chem., Vol 7, No 4, 385-395, 1986.
Constructor & Destructor Documentation
◆ EFCOpt()
The KeyVal constructor reads the following keywords:
updateThis gives an HessianUpdate object. The default is to not update the hessian.
transition_stateIf this is true than a transition state search will be performed. The default is false.
mode_followingIf this is true, then the initial search direction for a transition state search will be choosen to similar to the first coordinate of the Function. The default is false.
hessianBy default, the guess hessian is obtained from the Function object. This keyword specifies an lower triangle array (the second index must be less than or equal to than the first) that replaces the guess hessian. If some of the elements are not given, elements from the guess hessian will be used.
accuracyThe accuracy with which the first gradient will be computed. If this is too large, it may be necessary to evaluate the first gradient point twice. If it is too small, it may take longer to evaluate the first point. The default is 0.0001.
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.
◆ update()
|
virtual |
The documentation for this class was generated from the following file:
- src/lib/math/optimize/efc.h