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_

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.