sc::BeckeIntegrationWeight Class Reference

Implements Becke's integration weight scheme. More...

#include <chemistry/qc/dft/integrator.h>

Inheritance diagram for sc::BeckeIntegrationWeight:

Public Member Functions
	BeckeIntegrationWeight (const Ref< KeyVal > &)
	BeckeIntegrationWeight (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.
void	init (const Ref< Molecule > &, double tolerance)
	Initialize the integration weight object.
void	done ()
	Called when finished with the integration weight object.
double	w (int center, SCVector3 &point, double *grad_w=0)
	Computes the weight for a given center at a given point in space.
Public Member Functions inherited from sc::IntegrationWeight
	IntegrationWeight (const Ref< KeyVal > &)
	IntegrationWeight (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.
void	test (int icenter, SCVector3 &point)
void	test ()
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.
virtual void	print (std::ostream &=ExEnv::out0()) const
	Print the object.
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.

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)
Protected Member Functions inherited from sc::IntegrationWeight
void	fd_w (int icenter, SCVector3 &point, double *fd_grad_w)
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 inherited from sc::IntegrationWeight
Ref< Molecule >	mol_
double	tol_

Detailed Description

Implements Becke's integration weight scheme.

Member Function Documentation

done()

void sc::BeckeIntegrationWeight::done ( )

virtual

Called when finished with the integration weight object.

Reimplemented from sc::IntegrationWeight.

init()

void sc::BeckeIntegrationWeight::init ( const Ref< Molecule > & , double tolerance )

virtual

Initialize the integration weight object.

Reimplemented from sc::IntegrationWeight.

save_data_state()

void sc::BeckeIntegrationWeight::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::SavableState.

w()

double sc::BeckeIntegrationWeight::w ( int center, SCVector3 & point, double * grad_w = 0 )

virtual

Computes the weight for a given center at a given point in space.

Derivatives of the weigth with respect to nuclear coordinates are optionally returned in grad_w. This must be called after init, but before done. It must also be thread-safe.

Implements sc::IntegrationWeight.

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

• src/lib/chemistry/qc/dft/integrator.h