NAME

       sc::SumMolecularEnergy

SYNOPSIS

       Inherits sc::MolecularEnergy.

       Inherited by sc::MP2BasisExtrap.

   Public Member Functions
       SumMolecularEnergy (const Ref< KeyVal > &)
       SumMolecularEnergy (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.
       int value_implemented () const
           Information about the availability of values, gradients, and hessians.
       int gradient_implemented () const
       int hessian_implemented () const
       void set_x (const RefSCVector &)
           Set and retrieve the coordinate values.

       Public Member Functions inherited from sc::MolecularEnergy
       MolecularEnergy (const MolecularEnergy &)
       MolecularEnergy (const Ref< KeyVal > &)
           The KeyVal constructor.
       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.
       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.
       Ref< NonlinearTransform > change_coordinates ()
           An optimizer can call change coordinates periodically to give the function an
           opportunity to change its coordinate system.
       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
       virtual void print (std::ostream &=ExEnv::out0()) const
           Print information about the object.

       Public Member Functions inherited from sc::Function
       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 ()
       RefSCVector get_x () const
       const RefSCVector & get_x_no_copy () const
       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 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.

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

       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.
       virtual void set_hessian (RefSymmSCMatrix &)
       void x_to_molecule ()
       void molecule_to_x ()

       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)
       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.

       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 Attributes
       int n_
       Ref< MolecularEnergy > * mole_
       double * coef_

       Protected Attributes inherited from sc::MolecularEnergy
       Ref< PointGroup > initial_pg_
       int print_molecule_when_changed_

       Protected Attributes inherited from sc::Function
       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_.

   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)

Member Function Documentation

   void sc::SumMolecularEnergy::compute () [protected],  [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.

   int sc::SumMolecularEnergy::gradient_implemented () const [virtual]
       Reimplemented from sc::Function.

   int sc::SumMolecularEnergy::hessian_implemented () const [virtual]
       Reimplemented from sc::MolecularEnergy.

   void sc::SumMolecularEnergy::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.

   void sc::SumMolecularEnergy::set_x (const RefSCVector &) [virtual]
       Set and retrieve the coordinate values.

       Reimplemented from sc::MolecularEnergy.

   int sc::SumMolecularEnergy::value_implemented () const [virtual]
       Information about the availability of values, gradients, and hessians.

       Reimplemented from sc::Function.

Author

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