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_

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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