NAME

       sc::SumDenFunctional - The SumDenFunctional computes energies and densities using the a
       sum of energy density functions method.

SYNOPSIS

       #include <functional.h>

       Inherits sc::DenFunctional.

       Inherited by sc::StdDenFunctional.

   Public Member Functions
       SumDenFunctional (const Ref< KeyVal > &)
           This KeyVal constructor reads the following keywords:
       SumDenFunctional (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.
       void set_spin_polarized (int)
       void set_compute_potential (int)
       int need_density_gradient ()
       void point (const PointInputData &, PointOutputData &)
       void print (std::ostream &=ExEnv::out0()) const
           Print the object.
       double a0 () const
           Override the DenFunctional::a0() member, so that a0's in contributing functionals can
           be added in as well.

   Protected Attributes
       int n_
       Ref< DenFunctional > * funcs_
       double * coefs_

   Additional Inherited Members

Detailed Description

       The SumDenFunctional computes energies and densities using the a sum of energy density
       functions method.

Constructor & Destructor Documentation

   sc::SumDenFunctional::SumDenFunctional (const Ref< KeyVal > &)
       This KeyVal constructor reads the following keywords:

       funcs
           Specifies an array of DenIntegrator objects.

       coefs
           Specifies the coefficient of each DenIntegrator object.

       a0  Specifies the coefficient of the Hartree-Fock exchange. This is nonzero for hybrid
           functionals. The default is zero.

       For example, the B3LYP functional can be specified with the following input:

       functional<SumDenFunctional>: (
         a0 = 0.2
         coefs = [ 0.8 0.72 0.19 0.81 ]
         funcs: [
           <SlaterXFunctional>:()
           <Becke88XFunctional>:()
           <VWN1LCFunctional>:( rpa = 1 )
           <LYPCFunctional>:()
         ]
       )

Member Function Documentation

   void sc::SumDenFunctional::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::DenFunctional.

       Reimplemented in sc::StdDenFunctional.

Author

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