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Man Pages


Manual Reference Pages  -  SC_SUMDENFUNCTIONAL (3)

NAME

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

CONTENTS

Synopsis

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.

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Version 2.3.1 SC::SUMDENFUNCTIONAL (3) Sun Apr 3 2016

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