sc::DenIntegrator(3) MPQC sc::DenIntegrator(3)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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Version 2.3.1 Fri Feb 19 2016 sc::DenIntegrator(3)
