An implementation of an angular integrator using the Gauss-Legendre weights and grid points. More...

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

Inheritance diagram for sc::GaussLegendreAngularIntegrator:

Public Member Functions
	GaussLegendreAngularIntegrator (const Ref< KeyVal > &)
	Contract a GaussLegendreAngularIntegrator from KeyVal input.

	GaussLegendreAngularIntegrator (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	num_angular_points (double r_value, int ir)

double	angular_point_cartesian (int iangular, double r, SCVector3 &integration_point) const

void	print (std::ostream &=ExEnv::out0()) const
	Print the object.

Public Member Functions inherited from sc::AngularIntegrator
	AngularIntegrator (const Ref< KeyVal > &)

	AngularIntegrator (StateIn &)

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
int	get_ntheta (void) const

void	set_ntheta (int i)

int	get_nphi (void) const

void	set_nphi (int i)

int	get_Ktheta (void) const

void	set_Ktheta (int i)

int	get_ntheta_r (void) const

void	set_ntheta_r (int i)

int	get_nphi_r (void) const

void	set_nphi_r (int i)

int	get_Ktheta_r (void) const

void	set_Ktheta_r (int i)

int	nw (void) const

double	sin_theta (SCVector3 &point) const

void	gauleg (double x1, double x2, int n)

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	ntheta_

int	nphi_

int	Ktheta_

int	ntheta_r_

int	nphi_r_

int	Ktheta_r_

double *	theta_quad_weights_

double *	theta_quad_points_

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)

Detailed Description

An implementation of an angular integrator using the Gauss-Legendre weights and grid points.

Constructor & Destructor Documentation

◆ GaussLegendreAngularIntegrator()

sc::GaussLegendreAngularIntegrator::GaussLegendreAngularIntegrator ( const Ref< KeyVal > & )

Contract a GaussLegendreAngularIntegrator from KeyVal input.

This class is for testing, the LebedevLaikovIntegrator is preferred for normal use. The following parameters are read: ntheta, nphi, and Ktheta.

Member Function Documentation

◆ angular_point_cartesian()

double sc::GaussLegendreAngularIntegrator::angular_point_cartesian	(	int	iangular,
		double	r,
		SCVector3 &	integration_point ) const

virtual

Implements sc::AngularIntegrator.

◆ num_angular_points()

int sc::GaussLegendreAngularIntegrator::num_angular_points	(	double	r_value,
		int	ir )

virtual

Implements sc::AngularIntegrator.

◆ nw()

int sc::GaussLegendreAngularIntegrator::nw ( void ) const

protectedvirtual

Implements sc::AngularIntegrator.

◆ print()

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

virtual

Print the object.

Reimplemented from sc::DescribedClass.

◆ save_data_state()

void sc::GaussLegendreAngularIntegrator::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::AngularIntegrator.

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

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

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ GaussLegendreAngularIntegrator()

Member Function Documentation

◆ angular_point_cartesian()

◆ num_angular_points()

◆ nw()

◆ print()

◆ save_data_state()