ElectronSystem Class Reference

Base class for any type of electronic system. More...

#include <electronsystem.h>

Inheritance diagram for ElectronSystem:

Public Member Functions
	ElectronSystem ()
virtual double	coupledIntegral (int p, int r, int q, int s)=0
virtual double	uncoupledIntegral (int p, int q)=0
virtual double	overlapIntegral (int p, int q)=0
virtual uint	nBasisFunctions ()=0
virtual uint	nParticles ()=0
virtual uint	nParticlesUp ()
virtual uint	nParticlesDown ()
virtual double	additionalEnergyTerms ()=0
void	setNParticlesDown (uint nParticlesDown)

Detailed Description

Base class for any type of electronic system.

Definition at line 8 of file electronsystem.h.

Constructor & Destructor Documentation

ElectronSystem::ElectronSystem

(

)

Definition at line 8 of file electronsystem.cpp.

                               :
    m_nParticlesDownSet(false),
    m_nParticlesDown(0)
{
}

Member Function Documentation

virtual double ElectronSystem::additionalEnergyTerms ( )

pure virtual

Implemented in HydrogenMolecule, MultiHydrogen, Helium, and GaussianSystem.

virtual double ElectronSystem::coupledIntegral ( int  p, int  r, int  q, int  s  )

pure virtual

Implemented in Helium, GaussianSystem, HydrogenMolecule, and MultiHydrogen.

virtual uint ElectronSystem::nBasisFunctions ( )

pure virtual

Implemented in Helium, GaussianSystem, HydrogenMolecule, and MultiHydrogen.

virtual uint ElectronSystem::nParticles ( )

pure virtual

Implemented in Helium, GaussianSystem, HydrogenMolecule, and MultiHydrogen.

uint ElectronSystem::nParticlesDown ( )

virtual

Definition at line 18 of file electronsystem.cpp.

                                    {
    if(m_nParticlesDownSet) {
        if(m_nParticlesDown > nParticles()) {
            std::cerr << "Error: More particles set to down than the number of particles in the system." << std::endl;
            throw std::logic_error("");
        }
        return m_nParticlesDown;
    } else {
        return nParticles() / 2;
    }
}

uint ElectronSystem::nParticlesUp ( )

virtual

Definition at line 14 of file electronsystem.cpp.

                                  {
    return nParticles() - nParticlesDown();
}

virtual double ElectronSystem::overlapIntegral ( int  p, int  q  )

pure virtual

Implemented in Helium, GaussianSystem, HydrogenMolecule, and MultiHydrogen.

void ElectronSystem::setNParticlesDown

(

uint

nParticlesDown)

Definition at line 30 of file electronsystem.cpp.

{
    if(nParticlesDown > nParticles()) {
        std::cout << "WARNING: The number of particles set to down is currently more than the number of particles in the system." << std::endl;
    }
    m_nParticlesDown = nParticlesDown;
    m_nParticlesDownSet = true;
}

virtual double ElectronSystem::uncoupledIntegral ( int  p, int  q  )

pure virtual

Implemented in HydrogenMolecule, MultiHydrogen, Helium, and GaussianSystem.

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

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