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 Oct 4 2020                   sc::RadialAngularIntegrator(3)