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 a0s in
contributing functionals can be added in as well.
Protected Attributes
int n_
Ref< DenFunctional > * funcs_
double * coefs_
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: .IP "funcs" 1c
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
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