sc_DenFunctional (3) - Linux Manuals

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_

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::NewP86CFunctional, 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.

Author

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