#include <function.h>
Inheritance diagram for Function
Public Methods | |
| Function () | |
| 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:. More... | |
| virtual | ~Function () |
| 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. More... | |
| 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. More... | |
| 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. | |
| 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. More... | |
| virtual void | print (std::ostream &=ExEnv::out()) const |
| Print information about the object. | |
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 () |
Protected Methods | |
| 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 &) |
| 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. | |
Update Members | |
Update the various computable results. | |
| virtual void | set_value (double) |
| virtual void | set_gradient (RefSCVector &) |
| virtual void | set_hessian (RefSymmSCMatrix &) |
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) |
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_. | |
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The keyval constructor reads the following keywords:.
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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 MolecularEnergy. |
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If passed a nonzero number, compute the value the next time compute() is called. Return a nonzero number if the value was previously to be computed. |
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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 SavableState. Reimplemented in MolecularEnergy, MBPT2, CLHF, CLSCF, HSOSHF, HSOSSCF, SCF, UnrestrictedSCF, OneBodyWavefunction, and Wavefunction. |