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sc::DenIntegrator Class Reference An abstract base class for integrating the electron density. More... #include <integrator.h> Inheritance diagram for sc::DenIntegrator: [legend]Collaboration diagram for sc::DenIntegrator: [legend]List of all members. Public Methods   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.   ~DenIntegrator () 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. More... 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. More... const double *  alpha_vmat () const   Returns the alpha potential integrals. More... const double *  beta_vmat () const   Returns the beta potential integrals. More... virtual void  init (const Ref< Wavefunction > &)   Called before integrate. More... 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. More... Protected Methods 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< ShellExtent >  extent_ Ref< ThreadGrp >  threadgrp_ Ref< MessageGrp >  messagegrp_ double  value_ double  accuracy_ double *  alpha_vmat_ double *  beta_vmat_ double *  alpha_dmat_ double *  beta_dmat_ double *  dmat_bound_ int  spin_polarized_ int  need_density_ double  density_ int  nbasis_ int  nshell_ 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. The documentation for this class was generated from the following file: integrator.h