sc::DenFunctional(3) MPQC sc::DenFunctional(3)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 Fri Feb 19 2016 sc::DenFunctional(3)
