An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator. More...

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

Inheritance diagram for sc::RadialAngularIntegrator:

Public Member Functions
	RadialAngularIntegrator (const Ref< KeyVal > &)
	Construct a RadialAngularIntegrator from KeyVal input. More...

	RadialAngularIntegrator (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. More...

void	integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix &densa=0, const RefSymmSCMatrix &densb=0, double *nuclear_gradient=0)
	Performs the integration of the given functional using the given alpha and beta density matrices. More...

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

AngularIntegrator *	get_angular_grid (double radius, double atomic_radius, int charge, int deriv_order)

RadialIntegrator *	get_radial_grid (int charge, int deriv_order)

void	init_default_grids (void)

int	angular_grid_offset (int i)

void	set_grids (void)

int	get_atomic_row (int i)

void	init_parameters (void)

void	init_parameters (const Ref< KeyVal > &keyval)

void	init_pruning_coefficients (const Ref< KeyVal > &keyval)

void	init_pruning_coefficients (void)

void	init_alpha_coefficients (void)

int	select_dynamic_grid (void)

Ref< IntegrationWeight >	weight ()

Public Member Functions inherited from sc::DenIntegrator
	DenIntegrator ()
	Construct a new DenIntegrator.

	DenIntegrator (const Ref< KeyVal > &)
	Construct a new DenIntegrator given the KeyVal input.

	DenIntegrator (StateIn &)
	Construct a new DenIntegrator given the StateIn data.

const Ref< GaussianBasisSet > &	basis () const
	Returns the basis set used for the density.

const Ref< Integral > &	integral () const
	Returns the integral object that defines the basis function ordering, etc.

double	value () const
	Returns the result of the integration.

void	set_accuracy (double a)
	Sets the accuracy to use in the integration.

double	get_accuracy (void)

void	set_compute_potential_integrals (int)
	Call with non zero if the potential integrals are to be computed. More...

const double *	alpha_vmat () const
	Returns the alpha potential integrals. More...

const double *	beta_vmat () const
	Returns the beta potential integrals. More...

virtual void	init (const Ref< Wavefunction > &)
	Calls the overloaded init routine with a GaussianBasisSet and a Integral object extracted from the given Wavefunction object.

virtual void	init (const Ref< GaussianBasisSet > &, const Ref< Integral > &)
	Called before integrate. More...

virtual void	done ()
	Must be called between calls to init.

bool	spin_polarized () const
	Return true if the densities are spin polarized.

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...

Protected Attributes
Ref< IntegrationWeight >	weight_

Ref< RadialIntegrator >	radial_user_

Ref< AngularIntegrator >	angular_user_

Ref< AngularIntegrator > ***	angular_grid_

Ref< RadialIntegrator > **	radial_grid_

Protected Attributes inherited from sc::DenIntegrator
Ref< GaussianBasisSet >	basis_

Ref< Integral >	integral_

Ref< BatchElectronDensity >	den_

Ref< ThreadGrp >	threadgrp_

Ref< MessageGrp >	messagegrp_

double	value_

double	accuracy_

double *	alpha_vmat_

double *	beta_vmat_

int	spin_polarized_

int	need_density_

double	density_

int	nbasis_

int	nshell_

int	n_integration_center_

int	natom_

int	compute_potential_integrals_

int	linear_scaling_

int	use_dmat_bound_

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)

Protected Member Functions inherited from sc::DenIntegrator
void	init_integration (const Ref< DenFunctional > &func, const RefSymmSCMatrix &densa, const RefSymmSCMatrix &densb, double *nuclear_gradient)

void	done_integration ()

void	init_object ()

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 &)

Detailed Description

An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator.

Constructor & Destructor Documentation

◆ RadialAngularIntegrator()

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

Construct a RadialAngularIntegrator from KeyVal input.

The accepted keyword are listed below. The most important keyword is grid. The dynamic and prune_grid options may be of occassional interest.

grid

Specifies the fineness of the grid. Possible values are xcoarse, coarse, medium, fine, xfine, and ultrafine, in order of increasing accuracy and cost. The default is fine.

dynamic

This gives a boolean value that, if true, will cause the grids to start out coarse, and approach the requested grid value as more accuracy is required, when the calculation is close to convergence. The default is true.

prune_grid

This gives a boolean value that, if true, will cause more course angular grids to be used near nuclei. The default is true. When this is true, further control over pruning can be obtained with the angular_points and alpha_coeffs keywords.

radial

Specifies the RadialIntegrator object. If this is given, then specifying the grid and dynamic keywords will not affect the radial grid. The default is controlled by other options, but is always one of several EulerMaclaurinRadialIntegrator objects.

angular

Specifies the AngularIntegrator object. If this is given, then specifying the grid, prune_grid, and dynamic keywords will not affect the angular grid. The default is controlled by other options, but is always one of several LebedevLaikovIntegrator objects.

weight

Specifies the IntegrationWeight object. The default is BeckeIntegrationWeight.

Member Function Documentation

◆ integrate()

void sc::RadialAngularIntegrator::integrate	(	const Ref< DenFunctional > &	,
		const RefSymmSCMatrix &	densa = `0`,
		const RefSymmSCMatrix &	densb = `0`,
		double *	nuclear_grad = `0`
	)

virtual

Performs the integration of the given functional using the given alpha and beta density matrices.

The nuclear derivative contribution is placed in nuclear_grad, if it is non-null.

Implements sc::DenIntegrator.

◆ save_data_state()

void sc::RadialAngularIntegrator::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::DenIntegrator.

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

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

Public Member Functions