man sc_SumDenFunctional (Fonctions bibliothèques) - The SumDenFunctional computes energies and densities using the a sum of energy density functions method.

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.

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


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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