NAME

       sc::DenFunctional - An abstract base class for density functionals.

SYNOPSIS

       #include <functional.h>

       Inherits sc::SavableState.

       Inherited by sc::Becke88XFunctional, sc::G96XFunctional, sc::LSDACFunctional, sc::LYPCFunctional,
       sc::mPW91XFunctional, sc::NElFunctional, sc::NewP86CFunctional, sc::P86CFunctional, sc::PBECFunctional,
       sc::PBEXFunctional, sc::PW86XFunctional, sc::PW91CFunctional, sc::PW91XFunctional, sc::SlaterXFunctional,
       sc::SumDenFunctional, and sc::XalphaFunctional.

   Public Member Functions
       DenFunctional (const Ref< KeyVal > &)
       DenFunctional (StateIn &)
       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.
       virtual void set_spin_polarized (int i)
       virtual void set_compute_potential (int i)
       virtual int need_density_gradient ()
       virtual int need_density_hessian ()
       virtual void point (const PointInputData &, PointOutputData &)=0
       void gradient (const PointInputData &, PointOutputData &, double *gradient, int acenter, GaussianBasisSet
           *basis, const double *dmat_a, const double *dmat_b, int ncontrib, const int *contrib, int
           ncontrib_bf, const int *contrib_bf, const double *bs_values, const double *bsg_values, const double
           *bsh_values)
       virtual double a0 () const
           Returns the fraction of Hartee-Fock exchange to be included.
       void fd_point (const PointInputData &, PointOutputData &)
       int test (const PointInputData &)
       int test ()

   Protected Member Functions
       void do_fd_point (PointInputData &id, double &in, double &out, double lower_bound, double upper_bound)

   Protected Attributes
       int spin_polarized_
       int compute_potential_
       double a0_

   Additional Inherited Members

Detailed Description

       An abstract base class for density functionals.

Member Function Documentation

   void sc::DenFunctional::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::G96XFunctional, sc::mPW91XFunctional, sc::PW91XFunctional, sc::PBEXFunctional,
       sc::PW86XFunctional, sc::LYPCFunctional, sc::Becke88XFunctional, sc::XalphaFunctional,
       sc::PZ81LCFunctional, sc::PW92LCFunctional, sc::VWN5LCFunctional, sc::VWN4LCFunctional,
       sc::VWN3LCFunctional, sc::VWN2LCFunctional, sc::VWN1LCFunctional, sc::VWNLCFunctional,
       sc::SlaterXFunctional, sc::NewP86CFunctional, sc::P86CFunctional, sc::PW91CFunctional,
       sc::PBECFunctional, sc::LSDACFunctional, sc::StdDenFunctional, sc::SumDenFunctional, and
       sc::NElFunctional.

Author

       Generated automatically by Doxygen for MPQC from the source code.

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