Helium Class Reference

Deprecated test class for Helium system. More...

#include <heliumhartree.h>

Inheritance diagram for Helium:

Collaboration diagram for Helium:

Public Member Functions
	Helium ()
double	banana () const
void	setBanana (double banana)
virtual double	kineticIntegral (int p, int q)
	HartreeSolver::kineticIntegral is the solution of the the integral $$ | -{1}{2} ^2 | $$. More...
virtual double	nuclearAttractionIntegral (int p, int q)
	HartreeSolver::kineticIntegral is the solution of the the integral $$ | -{1}{2} ^2 | $$. More...
virtual double	uncoupledIntegral (int p, int q)
virtual double	coupledIntegral (int p, int r, int q, int s)
virtual double	overlapIntegral (int p, int q)
virtual double	additionalEnergyTerms ()
virtual uint	nBasisFunctions ()
virtual uint	nParticles ()
Public Member Functions inherited from ElectronSystem
	ElectronSystem ()
virtual uint	nParticlesUp ()
virtual uint	nParticlesDown ()
void	setNParticlesDown (uint nParticlesDown)

Public Attributes
rowvec	alpha
const double	powPi5over2 = pow(M_PI, 5./2.)

Detailed Description

Deprecated test class for Helium system.

Deprecated:

Definition at line 10 of file heliumhartree.h.

Constructor & Destructor Documentation

Helium::Helium

(

)

Definition at line 10 of file heliumhartree.cpp.

{
    alpha = zeros(4);
    alpha(0) = 0.298073;
    alpha(1) = 1.242567;
    alpha(2) = 5.782948;
    alpha(3) = 38.474970;
}

Member Function Documentation

double Helium::additionalEnergyTerms ( )

virtual

Implements ElectronSystem.

Definition at line 56 of file heliumhartree.cpp.

{
    return 0;
}

double Helium::banana

(

)

const

double Helium::coupledIntegral ( int  p, int  r, int  q, int  s  )

virtual

Implements ElectronSystem.

Definition at line 19 of file heliumhartree.cpp.

                                                         {
    double denominator = (alpha(p) + alpha(q))*(alpha(r) + alpha(s))*sqrt(alpha(p) + alpha(q) + alpha(r) + alpha(s));
    return 2 * powPi5over2 / denominator;
}

double Helium::kineticIntegral ( int  p, int  q  )

virtual

HartreeSolver::kineticIntegral is the solution of the the integral $$ | -{1}{2} ^2 | $$.

Parameters

p
q

Returns

Definition at line 31 of file heliumhartree.cpp.

                                           {
    double alpha_p = alpha(p);
    double alpha_q = alpha(q);
    return 3*pow(M_PI, 3.0/2.0)*alpha_q/(pow(alpha_p, 3.0/2.0)*pow(1 + alpha_q/alpha_p, 5.0/2.0));
}

uint Helium::nBasisFunctions ( )

virtual

Implements ElectronSystem.

Definition at line 61 of file heliumhartree.cpp.

{
    return 4;
}

uint Helium::nParticles ( )

inlinevirtual

Implements ElectronSystem.

Definition at line 36 of file heliumhartree.h.

                               {
    return 2;
}

double Helium::nuclearAttractionIntegral ( int  p, int  q  )

virtual

HartreeSolver::kineticIntegral is the solution of the the integral $$ | -{1}{2} ^2 | $$.

Parameters

p
q

Returns

Definition at line 44 of file heliumhartree.cpp.

                                                     {
    double alpha_p = alpha(p);
    double alpha_q = alpha(q);
    return -4*M_PI/(alpha_p*(1 + alpha_q/alpha_p));
}

double Helium::overlapIntegral ( int  p, int  q  )

virtual

Implements ElectronSystem.

Definition at line 50 of file heliumhartree.cpp.

                                           {
    double alpha_p = alpha(p);
    double alpha_q = alpha(q);
    return pow(M_PI, 3.0/2.0)/(pow(alpha_p, 3.0/2.0)*pow(1 + alpha_q/alpha_p, 3.0/2.0));
}

void Helium::setBanana

(

double

banana)

double Helium::uncoupledIntegral ( int  p, int  q  )

virtual

Implements ElectronSystem.

Definition at line 67 of file heliumhartree.cpp.

{
    return kineticIntegral(p,q) + nuclearAttractionIntegral(p,q);
}

Member Data Documentation

rowvec Helium::alpha

Definition at line 15 of file heliumhartree.h.

const double Helium::powPi5over2 = pow(M_PI, 5./2.)

Definition at line 18 of file heliumhartree.h.

---

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

• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/electronsystems/helium/heliumhartree.h
• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/electronsystems/helium/heliumhartree.cpp