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sc::DenIntegrator(3)		     MPQC		  sc::DenIntegrator(3)

NAME
       sc::DenIntegrator - An abstract base class for integrating the electron
       density.

SYNOPSIS
       #include	<integrator.h>

       Inherits	sc::SavableState.

       Inherited by sc::RadialAngularIntegrator.

   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< 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
Detailed Description
       An abstract base	class for integrating the electron density.

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.

Author
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Thu Dec	2 2021		  sc::DenIntegrator(3)

NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author

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