sc::SumDenFunctional Class Reference

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

#include <functional.h>

Inheritance diagram for sc::SumDenFunctional:

List of all members.

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_

---

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.

---

The documentation for this class was generated from the following file:

• functional.h