GaussianCore Class Reference

Defines the position, charge and basis functions assigned to a nucleus. More...

#include <gaussiancore.h>

Public Member Functions
	GaussianCore (Vector3 position=Vector3::createZeros(), string fileName="")
	GaussianCore (Vector3 position, int atomNumber, string basisName)
	GaussianCore (Vector3 position, string atomAbbreviation, string basisName)
void	load (string fileName)
const Vector3 &	position () const
void	setPosition (const Vector3 &position)
const vector < GaussianContractedOrbital > &	contractedOrbitals () const
void	setContractedOrbitals (const vector< GaussianContractedOrbital > &contractedOrbitals)
int	nElectrons () const
void	setNElectrons (int nElectrons)
HF::AtomType	atomType () const
void	setAtomType (const HF::AtomType &atomType)
int	charge () const
void	setCharge (int charge)

Detailed Description

Defines the position, charge and basis functions assigned to a nucleus.

The basis functions are loaded from a basis file by use of the TurboMoleParser class.

Definition at line 14 of file gaussiancore.h.

Constructor & Destructor Documentation

GaussianCore::GaussianCore	(	Vector3	position = Vector3::createZeros(),
		string	fileName = ""
	)

Definition at line 16 of file gaussiancore.cpp.

                                                            :
    m_position(position)
{
    if(fileName != "") {
        load(fileName);
    }
}

GaussianCore::GaussianCore	(	Vector3	position,
		int	atomNumber,
		string	basisName
	)

Definition at line 24 of file gaussiancore.cpp.

                                                                             :
    m_position(position)
{
    cout << "Got " << atomNumber << " " << basisName << endl;
    HF::AtomType type = static_cast<HF::AtomType>(atomNumber);
    string filename = HF::filenameFromAtomAndBasis(type, basisName);
    load(filename);
}

GaussianCore::GaussianCore	(	Vector3	position,
		string	atomAbbreviation,
		string	basisName
	)

Definition at line 33 of file gaussiancore.cpp.

                                                                                      :
    m_position(position)
{
    string filename = HF::filenameFromAtomAndBasis(atomAbbreviation, basisName);
    load(filename);
}

Member Function Documentation

HF::AtomType GaussianCore::atomType

(

)

const

Definition at line 89 of file gaussiancore.cpp.

{
    return m_atomType;
}

int GaussianCore::charge

(

)

const

Definition at line 98 of file gaussiancore.cpp.

{
    return m_charge;
}

const vector< GaussianContractedOrbital > & GaussianCore::contractedOrbitals

(

)

const

Definition at line 70 of file gaussiancore.cpp.

{
    return m_contractedOrbitals;
}

void GaussianCore::load

(

string

fileName)

Definition at line 40 of file gaussiancore.cpp.

{
    TurboMoleParser parser;
    bool ok = parser.load(fileName);
    if(!ok) {
        cerr << "Could not load file " << fileName << endl;
        throw logic_error("Could not read basis file");
    }
    m_atomType = parser.atomType();
    m_nElectrons = int(m_atomType);
    m_charge = int(m_atomType);
    m_contractedOrbitals = parser.contractedBasisFunctions();
    for(GaussianContractedOrbital &contracted : m_contractedOrbitals) {
        contracted.setCorePosition(m_position);
    }
}

int GaussianCore::nElectrons

(

)

const

Definition at line 80 of file gaussiancore.cpp.

{
    return m_nElectrons;
}

const Vector3 & GaussianCore::position

(

)

const

Definition at line 57 of file gaussiancore.cpp.

{
    return m_position;
}

void GaussianCore::setAtomType

(

const HF::AtomType &

atomType)

Definition at line 94 of file gaussiancore.cpp.

{
    m_atomType = atomType;
}

void GaussianCore::setCharge

(

int

charge)

Definition at line 103 of file gaussiancore.cpp.

{
    m_charge = charge;
}

void GaussianCore::setContractedOrbitals

(

const vector< GaussianContractedOrbital > &

contractedOrbitals)

Definition at line 75 of file gaussiancore.cpp.

{
    m_contractedOrbitals = contractedOrbitals;
}

void GaussianCore::setNElectrons

(

int

nElectrons)

Definition at line 85 of file gaussiancore.cpp.

{
    m_nElectrons = nElectrons;
}

void GaussianCore::setPosition

(

const Vector3 &

position)

Definition at line 62 of file gaussiancore.cpp.

{
    m_position = position;
    for(GaussianContractedOrbital &contracted : m_contractedOrbitals) {
        contracted.setCorePosition(m_position);
    }
}

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