sc_SumDenFunctional man page

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

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Info

Fri May 6 2016 Version 2.3.1 MPQC