sc::MolEnergyConvergence Class Reference

Inheritance diagram for sc::MolEnergyConvergence:

Public Member Functions
	MolEnergyConvergence (StateIn &)
	MolEnergyConvergence (const Ref< KeyVal > &)
	The KeyVal constructor.
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.
void	get_grad (const Ref< Function > &)
	Set the current gradient and displacement.
void	get_x (const Ref< Function > &)
void	set_nextx (const RefSCVector &)
int	converged ()
	Return nonzero if the optimization has converged.
void	print (std::ostream &=ExEnv::out0()) const
	Print the object.
Public Member Functions inherited from sc::Convergence
	Convergence (double tolerance)
	Convergence (StateIn &)
	Convergence (const Ref< KeyVal > &)
	The KeyVal constructor reads the following keywords:
virtual void	reset ()
	Set the current gradient and displacement to null.
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 MPQC__NOEXCEPT
	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.
Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer.
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.
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
	Return 1 if the object is managed. Otherwise return 0.

Protected Member Functions
void	set_defaults ()
Protected Member Functions inherited from sc::Convergence
void	check_conv (const char *heading, double val, double bound, int &pass, int &fail)
void	set_defaults ()
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
Ref< MolecularEnergy >	mole_
int	cartesian_
Protected Attributes inherited from sc::Convergence
RefSCVector	grad_
RefSCVector	x_
RefSCVector	nextx_
int	use_max_disp_
double	max_disp_
int	use_max_grad_
double	max_grad_
int	use_rms_disp_
double	rms_disp_
int	use_rms_grad_
double	rms_grad_
int	use_graddisp_
double	graddisp_

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)

Constructor & Destructor Documentation

MolEnergyConvergence()

sc::MolEnergyConvergence::MolEnergyConvergence

(

const Ref< KeyVal > &

)

The KeyVal constructor.

In addition to the keywords read by Convergence, the following keywords are examined:

energy

The MolecularEnergy object. This is required.

cartesian

If true, cartesian displacements and gradients will be compared to the convergence criteria. The default is true.

Member Function Documentation

converged()

int sc::MolEnergyConvergence::converged ( )

virtual

Return nonzero if the optimization has converged.

Reimplemented from sc::Convergence.

get_grad()

void sc::MolEnergyConvergence::get_grad ( const Ref< Function > & )

virtual

Set the current gradient and displacement.

Reimplemented from sc::Convergence.

get_x()

void sc::MolEnergyConvergence::get_x ( const Ref< Function > & )

virtual

Reimplemented from sc::Convergence.

print()

void sc::MolEnergyConvergence::print ( std::ostream & = ExEnv::out0() ) const

virtual

Print the object.

Reimplemented from sc::Convergence.

save_data_state()

void sc::MolEnergyConvergence::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::Convergence.

set_nextx()

void sc::MolEnergyConvergence::set_nextx ( const RefSCVector & )

virtual

Reimplemented from sc::Convergence.

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

• src/lib/chemistry/molecule/energy.h