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sc_RadialAngularIntegrator

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_

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::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.

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.

Author

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