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DenFunctional Class Reference

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

#include <functional.h>

Inheritance diagram for DenFunctional::

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

Public Methods

 DenFunctional ()
 DenFunctional (const Ref< KeyVal > &)
 DenFunctional (StateIn &)
 ~DenFunctional ()
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...

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)
double a0 () const
void fd_point (const PointInputData &, PointOutputData &)
int test (const PointInputData &)
int test ()

Protected Methods

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 DenFunctional::save_data_state StateOut   s [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 SavableState.

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


The documentation for this class was generated from the following file:
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