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

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