DragonFly On-Line Manual Pages

Search: Section:  

sc::SumDenFunctional(3)              MPQC              sc::SumDenFunctional(3)


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
   double sc::SumDenFunctional::a0 () const [virtual]
       Override the DenFunctional::a0() member, so that a0's in contributing
       functionals can be added in as well.

       Reimplemented from sc::DenFunctional.

   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
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016        sc::SumDenFunctional(3)

Search: Section: