MPQC  3.0.0-alpha
sc::TaylorMolecularEnergy Class Reference
Inheritance diagram for sc::TaylorMolecularEnergy:
sc::MolecularEnergy sc::Function sc::SavableState sc::Compute sc::DescribedClass sc::RefCount

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
 
- 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
 
MolecularEnergyoperator= (const MolecularEnergy &)
 
virtual double energy ()
 A wrapper around value();.
 
virtual Ref< Moleculemolecule () const
 
virtual RefSCDimension moldim () const
 
void guess_hessian (RefSymmSCMatrix &)
 Compute a quick, approximate hessian.
 
RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)
 
int gradient_implemented () const
 Reports whether gradient is implemented either analytically or using MolecularGradient object. More...
 
int hessian_implemented () const
 Reports whether hessian is implemented either analytically or using MolecularHessian object. More...
 
void set_desired_gradient_accuracy (double acc)
 These functions overload their Function counterparts. More...
 
void set_desired_hessian_accuracy (double acc)
 
void set_molhess (const Ref< MolecularHessian > &molhess)
 Use this function to provide MolecularHessian object that will be used to compute hessian. More...
 
const Ref< MolecularHessian > & molhess () const
 
RefSymmSCMatrix hessian ()
 Will throw if hessian_implemented() returns 0.
 
void set_molgrad (const Ref< MolecularGradient > &molgrad)
 Use this function to provide MolecularGradient object that will be used to compute gradient. More...
 
const Ref< MolecularGradient > & molgrad () const
 
RefSCVector gradient ()
 Will throw if gradient_implemented() returns 0.
 
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< MolecularCoormolecularcoor ()
 
virtual void symmetry_changed ()
 Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
 
Ref< NonlinearTransformchange_coordinates ()
 An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...
 
virtual void purge ()
 This function purges any caches of data in MolecularEnergy. More...
 
const RefSCVectorelectric_field () const
 returns the electric field vector
 
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
int gradient_needed () const
 
int do_gradient (int)
 
virtual double actual_gradient_accuracy () const
 
virtual double desired_gradient_accuracy () const
 
AccResultRefSCVectorgradient_result ()
 
int hessian_needed () const
 
int do_hessian (int)
 
virtual double actual_hessian_accuracy () const
 
virtual double desired_hessian_accuracy () const
 
AccResultRefSymmSCMatrixhessian_result ()
 
virtual bool desired_value_accuracy_set_to_default () const
 
virtual bool desired_gradient_accuracy_set_to_default () const
 
virtual bool desired_hessian_accuracy_set_to_default () const
 
RefSCVector get_x () const
 
const RefSCVectorget_x_no_copy () const
 
void print_desired_accuracy (std::ostream &=ExEnv::out0()) const
 similar to print(), but only prins desired accuracies
 
virtual bool throw_if_tolerance_exceeded () const
 Overridden Compute member.
 
 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 ()
 
Functionoperator= (const Function &)
 
Ref< SCMatrixKitmatrixkit () const
 Return the SCMatrixKit used to construct vectors and matrices.
 
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...
 
AccResultdoublevalue_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.
 
- Public Member Functions inherited from sc::SavableState
SavableStateoperator= (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 &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_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< DescribedClassref ()
 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...
 
- Public Member Functions inherited from sc::Compute
virtual void obsolete ()
 Marks all results as being out of date. More...
 

Protected Member Functions

bool analytic_gradient_implemented () const
 must overload this in a derived class if analytic gradient can be computed More...
 
bool analytic_hessian_implemented () const
 must overload this in a derived class if analytic hessian can be computed More...
 
- 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 ()
 
virtual bool nonzero_efield_supported () const
 overload this in classes that support computations in nonzero electric field the default is to not support external electric fields.
 
- Protected Member Functions inherited from sc::Function
virtual void set_value (double)
 
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 &)
 
virtual void set_actual_value_accuracy (double)
 
virtual void set_actual_gradient_accuracy (double)
 
virtual void set_actual_hessian_accuracy (double)
 
RefSCVectorget_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.
 
- 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 &)
 
RefCountoperator= (const RefCount &)
 

Additional Inherited Members

- Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
 
static SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
 
- Protected Attributes inherited from sc::MolecularEnergy
Ref< PointGroupinitial_pg_
 
int print_molecule_when_changed_
 
- Protected Attributes inherited from sc::Function
Ref< SCMatrixKitmatrixkit_
 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_.
 
bool desired_value_accuracy_set_to_default_
 
bool desired_gradient_accuracy_set_to_default_
 
bool desired_hessian_accuracy_set_to_default_
 
bool throw_if_tolerance_exceeded_
 

Member Function Documentation

◆ analytic_gradient_implemented()

bool sc::TaylorMolecularEnergy::analytic_gradient_implemented ( ) const
protectedvirtual

must overload this in a derived class if analytic gradient can be computed

Returns
true (analytic gradient is available) or false (analytic gradient is not available, default)

Reimplemented from sc::MolecularEnergy.

◆ analytic_hessian_implemented()

bool sc::TaylorMolecularEnergy::analytic_hessian_implemented ( ) const
protectedvirtual

must overload this in a derived class if analytic hessian can be computed

Returns
true (analytic hessian is available) or false (analytic hessian is not available, default)

Reimplemented from sc::MolecularEnergy.

◆ compute()

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.

◆ save_data_state()

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.

◆ value_implemented()

int sc::TaylorMolecularEnergy::value_implemented ( ) const
virtual
Returns
1 (value implemented) or 0 (value not implemented, default). Must be overridden for the class to be useful.

Reimplemented from sc::Function.


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

Generated at Sun Jan 26 2020 23:24:13 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.