Skip site navigation (1)Skip section navigation (2)

FreeBSD Manual Pages

  
 
  

home | help
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::NElFunctional,
       sc::NewP86CFunctional, sc::P86CFunctional, sc::PBECFunctional,
       sc::PBEXFunctional, sc::PW86XFunctional,	sc::PW91CFunctional,
       sc::PW91XFunctional, sc::SlaterXFunctional, sc::SumDenFunctional,
       sc::XalphaFunctional, and sc::mPW91XFunctional.

   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			Thu Dec	2 2021		  sc::DenFunctional(3)

NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author

Want to link to this manual page? Use this URL:
<https://www.freebsd.org/cgi/man.cgi?query=sc_DenFunctional&sektion=3&manpath=FreeBSD+13.0-RELEASE+and+Ports>

home | help