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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

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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.

AngularIntegratorget_angular_grid (double radius, double atomic_radius, int charge, int deriv_order)
RadialIntegratorget_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<IntegrationWeightweight ()

Protected Attributes

Ref<IntegrationWeightweight_
Ref<RadialIntegratorradial_user_
Ref<AngularIntegratorangular_user_
Ref<AngularIntegrator>*** angular_grid_
Ref<RadialIntegrator>** radial_grid_

Detailed Description

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


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.

Reimplemented from sc::DenIntegrator.

void sc::RadialAngularIntegrator::save_data_state ( StateOut & s ) [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.


The documentation for this class was generated from the following file:
Generated at Mon Oct 14 14:17:31 2002 for MPQC 2.1.2 using the documentation package Doxygen 1.2.5.