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sc::RadialAngularIntegrator(3)	     MPQC	sc::RadialAngularIntegrator(3)

NAME
       sc::RadialAngularIntegrator - An	implementation of an integrator	using
       any combination of a RadialIntegrator and an AngularIntegrator.

SYNOPSIS
       #include	<integrator.h>

       Inherits	sc::DenIntegrator.

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

   Protected Attributes
       Ref< IntegrationWeight >	weight_
       Ref< RadialIntegrator > radial_user_
       Ref< AngularIntegrator >	angular_user_
       Ref< AngularIntegrator >	*** angular_grid_
       Ref< RadialIntegrator > ** radial_grid_

   Additional Inherited	Members
Detailed Description
       An implementation of an integrator using	any combination	of a
       RadialIntegrator	and an AngularIntegrator.

Constructor & Destructor Documentation
   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
   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.

   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.

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

Version	2.3.1			Sun Aug	30 2020	sc::RadialAngularIntegrator(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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