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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                   Fri Feb 19 2016 sc::RadialAngularIntegrator(3)

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