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DenIntegrator Class Reference

An abstract base class for integrating the electron density. More...

#include <integrator.h>

Inheritance diagram for DenIntegrator

[legend]Collaboration diagram for DenIntegrator:

[legend]List of all members.

Public Methods
	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.
	~DenIntegrator ()
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...
Ref<Wavefunction>	wavefunction () const
	Returns the wavefunction used for the integration.
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 > &)
	Called before integrate. More...
virtual void	done ()
	Must be called between calls to init.
virtual void	integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix &densa=0, const RefSymmSCMatrix &densb=0, double *nuclear_grad=0)=0
	Performs the integration of the given functional using the given alpha and beta density matrices. More...
Protected Methods
void	init_integration (const Ref< DenFunctional > &func, const RefSymmSCMatrix &densa, const RefSymmSCMatrix &densb, double *nuclear_gradient)
void	done_integration ()
void	init_object ()
Protected Attributes
Ref<Wavefunction>	wfn_
Ref<ShellExtent>	extent_
Ref<ThreadGrp>	threadgrp_
Ref<MessageGrp>	messagegrp_
double	value_
double	accuracy_
double*	alpha_vmat_
double*	beta_vmat_
double*	alpha_dmat_
double*	beta_dmat_
double*	dmat_bound_
int	spin_polarized_
int	need_density_
double	density_
int	nbasis_
int	nshell_
int	natom_
int	compute_potential_integrals_
int	linear_scaling_
int	use_dmat_bound_

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Detailed Description

An abstract base class for integrating the electron density.

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Member Function Documentation

const double * DenIntegrator::alpha_vmat ( ) const [inline]

Returns the alpha potential integrals. Stored as the lower triangular, row-major format.

const double * DenIntegrator::beta_vmat ( ) const [inline]

Returns the beta potential integrals. Stored as the lower triangular, row-major format.

void DenIntegrator::init ( const Ref< Wavefunction > & ) [virtual]

Called before integrate. Does not need to be called again unless the geometry changes or done is called.

void DenIntegrator::integrate ( const Ref< DenFunctional > &, const RefSymmSCMatrix & densa = 0, const RefSymmSCMatrix & densb = 0, double * nuclear_gradient = 0 ) [pure 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. Reimplemented in RadialAngularIntegrator.

void DenIntegrator::save_data_state ( StateOut & s ) [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 SavableState. Reimplemented in RadialAngularIntegrator.

void DenIntegrator::set_compute_potential_integrals ( int )

Call with non zero if the potential integrals are to be computed. They can be returned with the vmat() member.

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

• integrator.h

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