sc::BatchElectronDensity Class Reference

This a more highly optimized than ElectronDensity since everything is precomputed. More...

#include <chemistry/qc/wfn/density.h>

Inheritance diagram for sc::BatchElectronDensity:

Public Types
enum	{ X =0, Y =1, Z =2 }
	This gives the elements of gradient arrays.
enum	{   XX =0, YX =1, YY =2, ZX =3,   ZY =4, ZZ =5 }
	This gives the elements of hessian arrays.

Public Member Functions
	BatchElectronDensity (const Ref< KeyVal > &)
	BatchElectronDensity (const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, double accuracy=DBL_EPSILON)
	BatchElectronDensity (const Ref< Wavefunction > &wfn, double accuracy=DBL_EPSILON)
	BatchElectronDensity (const Ref< BatchElectronDensity > &d, bool reference_parent_data=false)
	This will construct copies of this. More...
virtual void	boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2)
	Returns the bounding box.
void	clear ()
	This will cause all stratch storage to be released.
void	compute_density (const SCVector3 &r, double *alpha_density, double *alpha_density_grad, double *alpha_density_hessian, double *beta_density, double *beta_density_grad, double *beta_density_hessian)
	This is a alternate to the Volume interface that avoids some of the overhead of that interface.
virtual void	init ()
	This is called to finish initialization of the object. More...
virtual void	set_densities (const RefSymmSCMatrix &aden, const RefSymmSCMatrix &bden=0)
	This will fill in the internal copies of the density matrices with new values. More...
virtual void	set_densities (const Ref< Wavefunction > &wfn)
	Use the given Wavefunction object to set the electron density matrices.
void	set_linear_scaling (bool b)
	Turn linear scaling algorithm on/off. More...
void	set_accuracy (double a)
	Sets the accuracy. More...
void	set_use_dmat_bound (bool b)
	Turn use of density matrix bounds on/off.
bool	spin_polarized () const
	Return true if the densities are spin polarized. More...
DFT Support Members.
These return some of the internal data, some of which is only value after a density has been computed. This data is needed by the density functional theory code.
double *	alpha_density_matrix ()
	Return the alpha density matrix.
double *	beta_density_matrix ()
	Return the beta density matrix.
int	ncontrib ()
int *	contrib ()
int	ncontrib_bf ()
int *	contrib_bf ()
double *	bs_values ()
double *	bsg_values ()
double *	bsh_values ()
void	set_need_basis_gradient (bool b)
	To ensure that that the basis functions gradients are computed, use this.
void	set_need_basis_hessian (bool b)
Public Member Functions inherited from sc::Volume
	Volume (const Ref< KeyVal > &)
void	set_gradient (const SCVector3 &g)
void	set_gradient (RefSCVector &g)
void	get_gradient (SCVector3 &g)
void	set_x (const SCVector3 &x)
void	set_x (const RefSCVector &x)
	Set and retrieve the coordinate values.
void	get_x (SCVector3 &x)
virtual void	interpolate (const SCVector3 &p1, const SCVector3 &p2, double value, SCVector3 &result)
virtual void	solve (const SCVector3 &p, const SCVector3 &grad, double value, SCVector3 &result)
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 ()
virtual RefSymmSCMatrix	hessian ()
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 ()
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
virtual void	guess_hessian (RefSymmSCMatrix &)
	Compute a quick, approximate hessian.
virtual RefSymmSCMatrix	inverse_hessian (RefSymmSCMatrix &)
virtual int	value_implemented () const
virtual int	gradient_implemented () const
virtual int	hessian_implemented () const
RefSCVector	get_x () const
const RefSCVector &	get_x_no_copy () const
virtual Ref< NonlinearTransform >	change_coordinates ()
	An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. More...
virtual void	print (std::ostream &=ExEnv::out0()) const
	Print information about the object.
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 ()
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 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...
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.
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 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< DescribedClass >	ref ()
	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
virtual void	init_common_data ()
virtual void	init_scratch_data ()
void	compute_basis_values (const SCVector3 &r)
void	compute_spin_density (const double *RESTRICT dmat, double *RESTRICT rho, double *RESTRICT grad, double *RESTRICT hess)
virtual void	compute ()
	Recompute at least the results that have compute true and are not already computed. More...
Protected Member Functions inherited from sc::Volume
double &	interpolation_accuracy ()
virtual void	failure (const char *)
Protected Member Functions inherited from sc::Function
virtual void	set_value (double)
virtual void	set_hessian (RefSymmSCMatrix &)
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. More...
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)
RefCount &	operator= (const RefCount &)

Protected Attributes
Ref< Wavefunction >	wfn_
Ref< GaussianBasisSet >	basis_
Ref< Integral >	integral_
bool	initialized_
double *	alpha_dmat_
double *	beta_dmat_
double *	dmat_bound_
ShellExtent *	extent_
GaussianBasisSet::ValueData *	valdat_
int	ncontrib_
int *	contrib_
int	ncontrib_bf_
int *	contrib_bf_
double *	bs_values_
double *	bsg_values_
double *	bsh_values_
int	nshell_
int	nbasis_
bool	spin_polarized_
int	linear_scaling_
int	use_dmat_bound_
bool	need_hessian_
bool	need_gradient_
bool	need_basis_hessian_
bool	need_basis_gradient_
bool	using_shared_data_
double	accuracy_
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_.
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_

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.
static SavableState *	dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)

Detailed Description

This a more highly optimized than ElectronDensity since everything is precomputed.

However, it cannot be used if the density and/or geometry might change between computations of the density or bounding box, unless the obsolete member is called.

Constructor & Destructor Documentation

BatchElectronDensity()

sc::BatchElectronDensity::BatchElectronDensity	(	const Ref< BatchElectronDensity > &	d,
		bool	reference_parent_data = false
	)

This will construct copies of this.

If reference_parent_data is true, then data that do not change, such as the density matrices and shell extent, are referenced rather than copied. In this case, the original object that allocated this items must be valid while copied objects are used to compute densities. Also d must have already been intialized and the resulting copy is already initialized (and cannot be reinitialized).

If reference_parent_data is false, then init must be called on this object before it is used.

Member Function Documentation

compute()

virtual void sc::BatchElectronDensity::compute ( )

protectedvirtual

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::Volume.

init()

virtual void sc::BatchElectronDensity::init ( )

virtual

This is called to finish initialization of the object.

It must not be called with objects created in a way that they share parent data; those objects are initialized when they are constructed. This member is usually called automatically; however, for objects which will be used to provide other BatchElectronDensity objects' data, this must member be called before the other BatchElectronDensity objects are constructed. If initialize_density_matrices is false, then the density matrices will be allocated, but not filled in. They must be later filled in with set_densities.

set_accuracy()

void sc::BatchElectronDensity::set_accuracy ( double  a )

inline

Sets the accuracy.

set_densities()

virtual void sc::BatchElectronDensity::set_densities ( const RefSymmSCMatrix &  aden, const RefSymmSCMatrix &  bden = 0  )

virtual

This will fill in the internal copies of the density matrices with new values.

aden is the alpha density matrix and bden is the beta density matrix. If bden is not null and does not reference the same matrix that is referenced by bden, then a spin polarized computation of the density is performed.

set_linear_scaling()

void sc::BatchElectronDensity::set_linear_scaling ( bool  b )

inline

Turn linear scaling algorithm on/off.

The effect of this will be delayed until the next time init() is called.

spin_polarized()

bool sc::BatchElectronDensity::spin_polarized ( ) const

inline

Return true if the densities are spin polarized.

Set_densities must have been called, at least implicitly.

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

• src/lib/chemistry/qc/wfn/density.h