MPQC 2.3.1

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Public Member Functions | List of all members
sc::TaylorMolecularEnergy Class Reference
Inheritance diagram for sc::TaylorMolecularEnergy:
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Collaboration diagram for sc::TaylorMolecularEnergy:
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## Public Member Functions
| TaylorMolecularEnergy (const Ref< KeyVal > &)
| TaylorMolecularEnergy (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 | print (std::ostream &=ExEnv::out0()) const
| Print information about the object.
void | compute ()
| Recompute at least the results that have compute true and are not already computed. More...
int | value_implemented () const
| Information about the availability of values, gradients, and hessians. More...
int | gradient_implemented () const
int | hessian_implemented () const
Public Member Functions inherited from sc::MolecularEnergy
| MolecularEnergy (const MolecularEnergy &)
| MolecularEnergy (const Ref< KeyVal > &)
| The KeyVal constructor. More...
| MolecularEnergy (StateIn &)
void | set_checkpoint ()
| Set up checkpointing.
void | set_checkpoint_file (const char *)
void | set_checkpoint_freq (int freq)
bool | if_to_checkpoint () const
| Check if need to checkpoint.
const char * | checkpoint_file () const
int | checkpoint_freq () const
MolecularEnergy & | operator= (const MolecularEnergy &)
virtual double | energy ()
| A wrapper around value();.
virtual Ref< Molecule > | molecule () const
virtual RefSCDimension | moldim () const
void | guess_hessian (RefSymmSCMatrix &)
| Compute a quick, approximate hessian.
RefSymmSCMatrix | inverse_hessian (RefSymmSCMatrix &)
RefSymmSCMatrix | hessian ()
| If a molecule hessian object is given, it will be used to provide a hessian. More...
void | set_x (const RefSCVector &)
| Set and retrieve the coordinate values.
RefSCVector | get_cartesian_x ()
| Return the cartesian coordinates.
RefSCVector | get_cartesian_gradient ()
| Return the cartesian gradient.
RefSymmSCMatrix | get_cartesian_hessian ()
| Return the cartesian hessian.
Ref< MolecularCoor > | molecularcoor ()
virtual void | symmetry_changed ()
| Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy. More...
Ref< NonlinearTransform > | change_coordinates ()
| An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...
void | print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const
| Nicely print n x 3 data that are stored in a vector.
void | print_natom_3 (double **, const char *t=0, std::ostream &o=ExEnv::out0()) const
void | print_natom_3 (double *, const char *t=0, std::ostream &o=ExEnv::out0()) const
Public Member Functions inherited from sc::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...
Function & | operator= (const Function &)
Ref< SCMatrixKit > | matrixkit () const
| Return the SCMatrixKit used to construct vectors and matrices. More...
RefSCDimension | dimension () const
| Return the SCDimension of the problem.
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.
RefSCVector | get_x () const
const RefSCVector & | get_x_no_copy () const
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 ()
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 ()
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 throw ()
| 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.
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. More...
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. More...
Public Member Functions inherited from sc::Compute
virtual void | obsolete ()
| Marks all results as being out of date. More...

## 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. More...
static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
Protected Member Functions inherited from sc::MolecularEnergy
void | failure (const char *)
virtual void | set_energy (double)
| This is just a wrapper around set_value().
virtual void | set_gradient (RefSCVector &)
| These are passed gradients and hessian in cartesian coordinates. More...
virtual void | set_hessian (RefSymmSCMatrix &)
void | x_to_molecule ()
void | molecule_to_x ()
Protected Attributes inherited from sc::MolecularEnergy
Ref< PointGroup > | initial_pg_
int | print_molecule_when_changed_

## Member Function Documentation

void sc::TaylorMolecularEnergy::compute | ( |  | ) |
| virtual

Recompute at least the results that have compute true and are not already computed.

This should only be called by Result's members.

Implements sc::Compute.

void sc::TaylorMolecularEnergy::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::MolecularEnergy.

int sc::TaylorMolecularEnergy::value_implemented | ( |  | ) | const
| virtual

Information about the availability of values, gradients, and hessians.

Reimplemented from sc::Function.

The documentation for this class was generated from the following file:

- taylor.h