sc::DenIntegrator(3) | MPQC | sc::DenIntegrator(3) |
sc::DenIntegrator - An abstract base class for integrating the electron density.
#include <integrator.h>
Inherits sc::SavableState.
Inherited by sc::RadialAngularIntegrator.
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.
void init_integration (const Ref<
DenFunctional > &func, const RefSymmSCMatrix
&densa, const RefSymmSCMatrix &densb, double
*nuclear_gradient)
void done_integration ()
void init_object ()
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_
An abstract base class for integrating the electron density.
Returns the alpha potential integrals. Stored as the lower triangular, row-major format.
Returns the beta potential integrals. Stored as the lower triangular, row-major format.
Called before integrate. Does not need to be called again unless the geometry changes or done is called.
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.
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.
Call with non zero if the potential integrals are to be computed. They can be returned with the vmat() member.
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Sun Oct 4 2020 | Version 2.3.1 |