sc::DenFunctional Class Reference

An abstract base class for density functionals. More...

#include <functional.h>

Inheritance diagram for sc::DenFunctional:

sc::SavableState sc::DescribedClass sc::RefCount sc::Identity sc::Becke88XFunctional sc::G96XFunctional sc::LSDACFunctional sc::LYPCFunctional sc::mPW91XFunctional sc::NElFunctional sc::P86CFunctional sc::PBECFunctional sc::PBEXFunctional sc::PW86XFunctional sc::PW91CFunctional sc::PW91XFunctional sc::SlaterXFunctional sc::SumDenFunctional sc::XalphaFunctional List of all members.

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_

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


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:50 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.