sc::DenIntegrator Class Reference

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

#include <integrator.h>

Inheritance diagram for sc::DenIntegrator:

[legend]Collaboration diagram for sc::DenIntegrator:

[legend]List of all members.

Public Member Functions
	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.
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.
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.
const double *	alpha_vmat () const
	Returns the alpha potential integrals.
const double *	beta_vmat () const
	Returns the beta potential integrals.
virtual void	init (const Ref< Wavefunction > &)
	Called before integrate.
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.
Protected Member Functions
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* sc::DenIntegrator::alpha_vmat (   )  const [inline]

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

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

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

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

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

virtual void sc::DenIntegrator::integrate (  const Ref< DenFunctional > &  , const RefSymmSCMatrix &  densa = 0, const RefSymmSCMatrix &  densb = 0, double *  nuclear_grad = 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. Implemented in sc::RadialAngularIntegrator.

void sc::DenIntegrator::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. Reimplemented in sc::RadialAngularIntegrator.

void sc::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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