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sc::RadialAngularIntegrator Class Reference

An implementation of an integrator using any combination of a RadianIntegrator and an AngularIntegrator. More...

#include <integrator.h>

Inheritance diagram for sc::RadialAngularIntegrator:

[legend]Collaboration diagram for sc::RadialAngularIntegrator:

[legend]List of all members.

Public Methods
	RadialAngularIntegrator ()
	RadialAngularIntegrator (const Ref< KeyVal > &)
	RadialAngularIntegrator (StateIn &)
	~RadialAngularIntegrator ()
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. More...
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. More...
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_

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Detailed Description

An implementation of an integrator using any combination of a RadianIntegrator and an AngularIntegrator.

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Member Function Documentation

void sc::RadialAngularIntegrator::integrate (  const Ref< DenFunctional > &   , const RefSymmSCMatrix &    densa = 0, const RefSymmSCMatrix &    densb = 0, double *    nuclear_gradient = 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.

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The documentation for this class was generated from the following file:

• integrator.h

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