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

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Version 2.3.1                                    Sun Oct 4 2020                             sc::DenIntegrator(3)

       An abstract base class for integrating the electron density.

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

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

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

   virtualvoidsc::DenIntegrator::integrate(constRef<DenFunctional>&,constRefSymmSCMatrix&densa=0,constRefSymmSCMatrix&densb=0,double*nuclear_grad=0)[purevirtual]
       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.

   voidsc::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.

   voidsc::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.

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

       #include <integrator.h>

       Inherits sc::SavableState.

       Inherited by sc::RadialAngularIntegrator.

   PublicMemberFunctionsDenIntegrator ()
           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.

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

   ProtectedAttributesRef< 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_AdditionalInheritedMembers