NAME

       sc::DenIntegrator - An abstract base class for integrating the electron density.

SYNOPSIS

       #include <integrator.h>

       Inherits sc::SavableState.

       Inherited by sc::RadialAngularIntegrator.

   Public Member Functions
       DenIntegrator ()
           Construct a new DenIntegrator.
       DenIntegrator (const Ref< KeyVal > &)
           Construct a new DenIntegrator given the KeyVal input.
       DenIntegrator (StateIn &)
           Construct a new DenIntegrator given the StateIn data.
       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.
       Ref< Wavefunction > wavefunction () const
           Returns the wavefunction used for the integration.
       double value () const
           Returns the result of the integration.
       void set_accuracy (double a)
           Sets the accuracy to use in the integration.
       double get_accuracy (void)
       void set_compute_potential_integrals (int)
           Call with non zero if the potential integrals are to be computed.
       const double * alpha_vmat () const
           Returns the alpha potential integrals.
       const double * beta_vmat () const
           Returns the beta potential integrals.
       virtual void init (const Ref< Wavefunction > &)
           Called before integrate.
       virtual void done ()
           Must be called between calls to init.
       virtual void integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix &densa=0,
           const RefSymmSCMatrix &densb=0, double *nuclear_grad=0)=0
           Performs the integration of the given functional using the given alpha and beta
           density matrices.

   Protected Member Functions
       void init_integration (const Ref< DenFunctional > &func, const RefSymmSCMatrix &densa,
           const RefSymmSCMatrix &densb, double *nuclear_gradient)
       void done_integration ()
       void init_object ()

   Protected Attributes
       Ref< Wavefunction > wfn_
       Ref< BatchElectronDensity > den_
       Ref< ThreadGrp > threadgrp_
       Ref< MessageGrp > messagegrp_
       double value_
       double accuracy_
       double * alpha_vmat_
       double * beta_vmat_
       int spin_polarized_
       int need_density_
       double density_
       int nbasis_
       int nshell_
       int n_integration_center_
       int natom_
       int compute_potential_integrals_
       int linear_scaling_
       int use_dmat_bound_

   Additional Inherited Members

Detailed Description

       An abstract base class for integrating the electron density.

Member Function Documentation

   const double* sc::DenIntegrator::alpha_vmat () const [inline]
       Returns the alpha potential integrals. Stored as the lower triangular, row-major format.

   const double* sc::DenIntegrator::beta_vmat () const [inline]
       Returns the beta potential integrals. Stored as the lower triangular, row-major format.

   virtual void sc::DenIntegrator::init (const Ref< Wavefunction > &) [virtual]
       Called before integrate. Does not need to be called again unless the geometry changes or
       done is called.

   virtual void sc::DenIntegrator::integrate (const Ref< DenFunctional > &, const RefSymmSCMatrix
       & densa = 0, const RefSymmSCMatrix & densb = 0, double * nuclear_grad = 0) [pure 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.

       Implemented in sc::RadialAngularIntegrator.

   void sc::DenIntegrator::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::SavableState.

       Reimplemented in sc::RadialAngularIntegrator.

   void sc::DenIntegrator::set_compute_potential_integrals (int)
       Call with non zero if the potential integrals are to be computed. They can be returned
       with the vmat() member.

Author

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