MPQC 2.3.1
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The Function class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point. More...
#include <function.h>
Public Member Functions | |
Gradient Members | |
These are analogous to the routines that deal with values, but work with gradients instead. | |
virtual RefSCVector | gradient () |
int | gradient_needed () const |
int | do_gradient (int) |
virtual void | set_desired_gradient_accuracy (double) |
virtual double | actual_gradient_accuracy () const |
virtual double | desired_gradient_accuracy () const |
AccResultRefSCVector & | gradient_result () |
Hessian Members | |
These are analogous to the routines that deal with values, but work with the hessian instead. | |
virtual RefSymmSCMatrix | hessian () |
int | hessian_needed () const |
int | do_hessian (int) |
virtual void | set_desired_hessian_accuracy (double) |
virtual double | actual_hessian_accuracy () const |
virtual double | desired_hessian_accuracy () const |
AccResultRefSymmSCMatrix & | hessian_result () |
virtual void | guess_hessian (RefSymmSCMatrix &) |
Compute a quick, approximate hessian. | |
virtual RefSymmSCMatrix | inverse_hessian (RefSymmSCMatrix &) |
virtual int | value_implemented () const |
Information about the availability of values, gradients, and hessians. | |
virtual int | gradient_implemented () const |
virtual int | hessian_implemented () const |
virtual void | set_x (const RefSCVector &) |
Set and retrieve the coordinate values. | |
RefSCVector | get_x () const |
const RefSCVector & | get_x_no_copy () const |
virtual Ref< NonlinearTransform > | change_coordinates () |
An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. | |
virtual void | print (std::ostream &=ExEnv::out0()) const |
Print information about 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. | |
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. | |
virtual void | save_vbase_state (StateOut &) |
Save the virtual bases for the object. | |
Public Member Functions inherited from sc::DescribedClass | |
DescribedClass (const DescribedClass &) | |
DescribedClass & | operator= (const DescribedClass &) |
ClassDesc * | class_desc () const throw () |
This returns the unique pointer to the ClassDesc corresponding to the given type_info object. | |
const char * | class_name () const |
Return the name of the object's exact type. | |
int | class_version () const |
Return the version of the class. | |
Public Member Functions inherited from sc::RefCount | |
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. | |
int | managed () const |
Return 1 if the object is managed. Otherwise return 0. | |
Public Member Functions inherited from sc::Identity | |
Identifier | identifier () |
Return the Identifier for this argument. | |
Public Member Functions inherited from sc::Compute | |
virtual void | obsolete () |
Marks all results as being out of date. |
Protected Member Functions | |
Update Members | |
Update the various computable results. | |
virtual void | set_value (double) |
virtual void | set_gradient (RefSCVector &) |
virtual void | set_hessian (RefSymmSCMatrix &) |
virtual void | set_matrixkit (const Ref< SCMatrixKit > &) |
Set the SCMatrixKit that should be used to construct the requisite vectors and matrices. | |
virtual void | set_dimension (const RefSCDimension &) |
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. | |
Protected Member Functions inherited from sc::RefCount | |
RefCount (const RefCount &) | |
RefCount & | operator= (const RefCount &) |
Protected Member Functions inherited from sc::Compute | |
virtual void | compute ()=0 |
Recompute at least the results that have compute true and are not already computed. |
Protected Attributes | |
Ref< SCMatrixKit > | matrixkit_ |
Used to construct new matrices. | |
RefSCVector | x_ |
The variables. | |
RefSCDimension | dim_ |
The dimension of x_. | |
AccResultdouble | value_ |
The value of the function at x_. | |
AccResultRefSCVector | gradient_ |
The gradient at x_. | |
AccResultRefSymmSCMatrix | hessian_ |
The hessian at x_. |
Accuracy Setting Members | |
Set the accuracies with which the various computables have been computed. | |
virtual void | set_actual_value_accuracy (double) |
virtual void | set_actual_gradient_accuracy (double) |
virtual void | set_actual_hessian_accuracy (double) |
RefSCVector & | get_x_reference () |
Get read/write access to the coordinates for modification. | |
void | do_change_coordinates (const Ref< NonlinearTransform > &) |
Change the coordinate system and apply the given transform to intermediates matrices and vectors. | |
Function (StateIn &) | |
Function (const Function &) | |
Function (const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON) | |
The keyval constructor reads the following keywords: | |
Function & | operator= (const Function &) |
Ref< SCMatrixKit > | matrixkit () const |
Return the SCMatrixKit used to construct vectors and matrices. | |
RefSCDimension | dimension () const |
Return the SCDimension of the problem. | |
virtual 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. | |
virtual double | value () |
Return the value of the function. | |
int | value_needed () const |
Returns nonzero if the current value is not up-to-date. | |
int | do_value (int) |
If passed a nonzero number, compute the value the next time compute() is called. | |
AccResultdouble & | value_result () |
virtual void | set_desired_value_accuracy (double) |
Set the accuracy to which the value is to be computed. | |
virtual double | actual_value_accuracy () const |
Return the accuracy with which the value has been computed. | |
virtual double | desired_value_accuracy () const |
Return the accuracy with which the value is to be computed. |
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. | |
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) |
The Function class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that point.
sc::Function::Function | ( | const Ref< KeyVal > & | , |
double | funcacc = DBL_EPSILON, | ||
double | gradacc = DBL_EPSILON, | ||
double | hessacc = DBL_EPSILON ) |
The keyval constructor reads the following keywords:
Gives a SCMatrixKit object. If it is not specified, a default SCMatrixKit is selected.
Sets the accuracy to which values are computed. The default is the machine accuracy.
Sets the accuracy to which gradients are computed. The default is the machine accuracy.
Sets the accuracy to which hessians are computed. The default is the machine accuracy.
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An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system.
A return value of 0 means the coordinates were not changed. Otherwise, a transform object to the new coordinate system is return. The function object applies the transform to any objects it contains. This will obsolete the function data.
Reimplemented in sc::MolecularEnergy.
int sc::Function::do_value | ( | int | ) |
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Compute a quick, approximate hessian.
Reimplemented in sc::MolecularEnergy.
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Reimplemented in sc::MolecularEnergy.
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Print information about the object.
Reimplemented from sc::DescribedClass.
Reimplemented in sc::CLHF, sc::CLKS, sc::CLSCF, sc::HSOSHF, sc::HSOSKS, sc::HSOSSCF, sc::MBPT2, sc::MBPT2_R12, sc::MolecularEnergy, sc::OneBodyWavefunction, sc::OSSHF, sc::OSSSCF, sc::PsiWavefunction, sc::SCF, sc::SphereShape, sc::TaylorMolecularEnergy, sc::TCHF, sc::TCSCF, sc::UHF, sc::UKS, sc::UncappedTorusHoleShape, sc::UnrestrictedSCF, and sc::Wavefunction.
References sc::ExEnv::out0().
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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.
Reimplemented in sc::CLHF, sc::CLKS, sc::CLSCF, sc::ExtendedHuckelWfn, sc::HCoreWfn, sc::HSOSHF, sc::HSOSKS, sc::HSOSSCF, sc::MBPT2, sc::MBPT2_R12, sc::MolecularEnergy, sc::MP2BasisExtrap, sc::OneBodyWavefunction, sc::OSSHF, sc::OSSSCF, sc::PsiCCSD, sc::PsiCCSD_T, sc::PsiSCF, sc::PsiWavefunction, sc::SCF, sc::SumMolecularEnergy, sc::TaylorMolecularEnergy, sc::TCHF, sc::TCSCF, sc::UHF, sc::UKS, sc::UnrestrictedSCF, and sc::Wavefunction.
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Set the accuracy to which the value is to be computed.
Reimplemented in sc::OneBodyWavefunction, and sc::UnrestrictedSCF.
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Reimplemented in sc::MolecularEnergy.
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Set and retrieve the coordinate values.
Reimplemented in sc::MolecularEnergy, sc::SumMolecularEnergy, and sc::Volume.
References x_.
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Information about the availability of values, gradients, and hessians.
Reimplemented in sc::CLHF, sc::CLKS, sc::ExtendedHuckelWfn, sc::HCoreWfn, sc::HSOSHF, sc::HSOSKS, sc::MBPT2, sc::MBPT2_R12, sc::OSSHF, sc::Shape, sc::SumMolecularEnergy, sc::TaylorMolecularEnergy, sc::TCHF, sc::UHF, and sc::UKS.