Electron system based on Gaussian type orbitals. More...

#include <gaussiansystem.h>

Inheritance diagram for GaussianSystem:

Collaboration diagram for GaussianSystem:

Public Member Functions
	GaussianSystem ()

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

virtual double	uncoupledIntegral (int p, int q)

virtual double	overlapIntegral (int p, int q)

virtual uint	nBasisFunctions ()

virtual uint	nParticles ()

virtual double	additionalEnergyTerms ()

double	corePotential (const Vector3 &position)

double	electronDensity (const mat &C, const Vector3 &position) const

rowvec	orbitalDensities (const mat &C, const Vector3 &position) const

void	addCore (const GaussianCore &core)

double	electronPotential (const mat &C, const Vector3 position)

double	electronPotential (uint p, uint q, const Vector3 &position)

double	electrostaticPotential (const Vector3 &position)

double	electrostaticPotential (const mat &C, const Vector3 &position)

Public Member Functions inherited from ElectronSystem
	ElectronSystem ()

virtual uint	nParticlesUp ()

virtual uint	nParticlesDown ()

void	setNParticlesDown (uint nParticlesDown)

Protected Member Functions
void	setAngularMomentumMax (int angularMomentumMax)

Detailed Description

Electron system based on Gaussian type orbitals.

Definition at line 14 of file gaussiansystem.h.

Constructor & Destructor Documentation

GaussianSystem::GaussianSystem ( )

Definition at line 21 of file gaussiansystem.cpp.

                                :
     m_nParticles(0),
     m_nBasisFunctions(0),
     m_angularMomentumMax(0),
     m_overlapIntegral(0),
     m_kineticIntegral(0),
     m_coulombIntegral(0),
     m_electronInteractionIntegral(0)
 {
 }

Member Function Documentation

void GaussianSystem::addCore ( const GaussianCore & core)

Definition at line 222 of file gaussiansystem.cpp.

 {
     m_nBasisFunctions += core.contractedOrbitals().size();
     m_nParticles += core.nElectrons();
     m_basisFunctions.insert(m_basisFunctions.end(), core.contractedOrbitals().begin(), core.contractedOrbitals().end());
     m_cores.push_back(core);
     int angularMomentumMax = 0;
     for(const GaussianContractedOrbital &contracted : m_basisFunctions) {
         for(const GaussianPrimitiveOrbital &primitive : contracted.primitiveBasisFunctions()) {
             angularMomentumMax = max(angularMomentumMax, primitive.xExponent());
             angularMomentumMax = max(angularMomentumMax, primitive.yExponent());
             angularMomentumMax = max(angularMomentumMax, primitive.zExponent());
         }
     }
     setAngularMomentumMax(angularMomentumMax);
 }

double GaussianSystem::additionalEnergyTerms ( )

virtual

Implements ElectronSystem.

Definition at line 100 of file gaussiansystem.cpp.

 {
     double result = 0;
     for(uint i = 0; i < m_cores.size(); i++) {
         const GaussianCore &core1 = m_cores.at(i);
         for(uint j = i + 1; j < m_cores.size(); j++) {
             const GaussianCore &core2 = m_cores.at(j);
             result += core1.charge()*core2.charge() / sqrt(dot(core1.position() - core2.position(), core1.position() - core2.position()));
         }
     }
     return result;
 }

double GaussianSystem::corePotential ( const Vector3 & position)

Definition at line 121 of file gaussiansystem.cpp.

 {
     double potential = 0;
     for(const GaussianCore &core : m_cores) {
         Vector3 diff = position - core.position();
         double distance = sqrt(dot(diff, diff));
         potential += core.charge() / distance;
     }
     return potential;
 }

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

virtual

Implements ElectronSystem.

Definition at line 32 of file gaussiansystem.cpp.

 {
     double result = 0;
     const GaussianContractedOrbital& pBF = m_basisFunctions.at(p);
     const GaussianContractedOrbital& qBF = m_basisFunctions.at(q);
     const GaussianContractedOrbital& rBF = m_basisFunctions.at(r);
     const GaussianContractedOrbital& sBF = m_basisFunctions.at(s);
     for(const GaussianPrimitiveOrbital& pP : pBF.primitiveBasisFunctions()) {
         for(const GaussianPrimitiveOrbital& qP : qBF.primitiveBasisFunctions()) {
             m_electronInteractionIntegral.setAB(pBF.corePosition(), qBF.corePosition(), pP, qP);
             for(const GaussianPrimitiveOrbital& rP : rBF.primitiveBasisFunctions()) {
                 for(const GaussianPrimitiveOrbital& sP : sBF.primitiveBasisFunctions()) {
                     m_electronInteractionIntegral.setCD(rBF.corePosition(), sBF.corePosition(),
                                                       rP, sP);
                     result += pP.weight() * rP.weight() * qP.weight() * sP.weight()
                             * m_electronInteractionIntegral.electronInteractionIntegral(pP, qP, rP, sP);
                 }
             }
         }
     }
     return result;
 }

double GaussianSystem::electronDensity	(	const mat &	C,
		const Vector3 &	position
	)		const

Definition at line 202 of file gaussiansystem.cpp.

 {
     double result = sum(orbitalDensities(C, position));
 //    for(uint p = 0; p < (m_basisFunctions.size()); p++) {
 //        const GaussianContractedOrbital &bfp = m_basisFunctions.at(p);
 //        double evaluationp = bfp.evaluated(position);
 //        for(uint orbital = 0; orbital < C.n_cols; orbital++) {
 //            result += C(p,orbital) * C(p,orbital) * evaluationp * evaluationp;
 //        }
 //        for(uint q = p+1; q < (m_basisFunctions.size()); q++) {
 //            const GaussianContractedOrbital &bfq = m_basisFunctions.at(q);
 //            double evaluationq = bfq.evaluated(position);
 //            for(uint orbital = 0; orbital < C.n_cols; orbital++) {
 //                result += 2.0 * C(p,orbital) * C(q,orbital) * evaluationp * evaluationq;
 //            }
 //        }
 //    }
     return result;
 }

double GaussianSystem::electronPotential	(	const mat &	C,
		const Vector3	position
	)

Definition at line 132 of file gaussiansystem.cpp.

 {
     double result = 0;
     for(uint p = 0; p < (m_basisFunctions.size()); p++) {
         double potential = electronPotential(p,p,position);
         for(uint orbital = 0; orbital < C.n_cols; orbital++) {
             result += C(p, orbital) * C(p,orbital) * potential;
         }
         for(uint q = p+1; q < (m_basisFunctions.size()); q++) {
             potential = electronPotential(p,q,position);
             for(uint orbital = 0; orbital < C.n_cols; orbital++) {
                 result += 2.0 * C(p, orbital) * C(q, orbital) * potential;
             }
         }
     }
     return result;
 }

double GaussianSystem::electronPotential	(	uint	p,
		uint	q,
		const Vector3 &	position
	)

Definition at line 150 of file gaussiansystem.cpp.

 {
     double result = 0;
     const GaussianContractedOrbital &pBF = m_basisFunctions.at(p);
     const GaussianContractedOrbital& qBF = m_basisFunctions.at(q);
     for(const GaussianPrimitiveOrbital& pP : pBF.primitiveBasisFunctions()) {
         for(const GaussianPrimitiveOrbital& qP : qBF.primitiveBasisFunctions()) {
             const Vector3 &corePositionC = position;
             m_coulombIntegral.set(pBF.corePosition(), qBF.corePosition(), corePositionC, pP, qP);
             result += pP.weight() * qP.weight() * m_coulombIntegral.coloumbAttractionIntegral(pP, qP);
         }
     }
     return result;
 }

double GaussianSystem::electrostaticPotential ( const Vector3 & position)

double GaussianSystem::electrostaticPotential	(	const mat &	C,
		const Vector3 &	position
	)

Definition at line 113 of file gaussiansystem.cpp.

 {
     double result = 0;
     result += corePotential(position);
     result -= electronPotential(C, position);
     return result;
 }

uint GaussianSystem::nBasisFunctions ( )

virtual

Implements ElectronSystem.

Definition at line 90 of file gaussiansystem.cpp.

 {
     return m_nBasisFunctions;
 }

uint GaussianSystem::nParticles ( )

virtual

Implements ElectronSystem.

Definition at line 95 of file gaussiansystem.cpp.

 {
     return m_nParticles;
 }

rowvec GaussianSystem::orbitalDensities	(	const mat &	C,
		const Vector3 &	position
	)		const

Definition at line 182 of file gaussiansystem.cpp.

 {
     rowvec result = zeros(C.n_cols);
     for(uint p = 0; p < (m_basisFunctions.size()); p++) {
         const GaussianContractedOrbital &bfp = m_basisFunctions.at(p);
         double evaluationp = bfp.evaluated(position);
         for(uint orbital = 0; orbital < C.n_cols; orbital++) {
             result(orbital) += C(p,orbital) * C(p,orbital) * evaluationp * evaluationp;
         }
         for(uint q = p+1; q < (m_basisFunctions.size()); q++) {
             const GaussianContractedOrbital &bfq = m_basisFunctions.at(q);
             double evaluationq = bfq.evaluated(position);
             for(uint orbital = 0; orbital < C.n_cols; orbital++) {
                 result(orbital) += 2.0 * C(p,orbital) * C(q,orbital) * evaluationp * evaluationq;
             }
         }
     }
     return result;
 }

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

virtual

Implements ElectronSystem.

Definition at line 76 of file gaussiansystem.cpp.

 {
     double result = 0;
     const GaussianContractedOrbital& pBF = m_basisFunctions.at(p);
     const GaussianContractedOrbital& qBF = m_basisFunctions.at(q);
     for(const GaussianPrimitiveOrbital& pP : pBF.primitiveBasisFunctions()) {
         for(const GaussianPrimitiveOrbital& qP : qBF.primitiveBasisFunctions()) { // TODO Optimize for symmetry if pBF = qBF
             m_overlapIntegral.set(pBF.corePosition(), qBF.corePosition(), pP, qP);
             result += pP.weight() * qP.weight() * m_overlapIntegral.overlapIntegral(pP, qP);
         }
     }
     return result;
 }

void GaussianSystem::setAngularMomentumMax ( int angularMomentumMax)

protected

Definition at line 239 of file gaussiansystem.cpp.

 {
     m_angularMomentumMax = angularMomentumMax;
     m_overlapIntegral = GaussianOverlapIntegral(angularMomentumMax);
     m_electronInteractionIntegral = GaussianElectronInteractionIntegral(angularMomentumMax);
     m_kineticIntegral = GaussianKineticIntegral(angularMomentumMax);
     m_coulombIntegral = GaussianColoumbAttractionIntegral(angularMomentumMax);
 }

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

virtual

Implements ElectronSystem.

Definition at line 55 of file gaussiansystem.cpp.

 {
     double result = 0;
     const GaussianContractedOrbital& pBF = m_basisFunctions.at(p);
     const GaussianContractedOrbital& qBF = m_basisFunctions.at(q);
     for(const GaussianPrimitiveOrbital& pP : pBF.primitiveBasisFunctions()) {
         for(const GaussianPrimitiveOrbital& qP : qBF.primitiveBasisFunctions()) {
             m_kineticIntegral.set(pBF.corePosition(), qBF.corePosition(), pP, qP);
             result += pP.weight() * qP.weight() * m_kineticIntegral.kineticIntegral(pP, qP);
             for(uint i = 0; i < m_cores.size(); i++) {
                 const GaussianCore &core = m_cores.at(i);
                 const Vector3 &corePositionC = core.position();
                 m_coulombIntegral.set(pBF.corePosition(), qBF.corePosition(), corePositionC,
                                     pP, qP);
                 result -= core.charge() * pP.weight() * qP.weight() * m_coulombIntegral.coloumbAttractionIntegral(pP, qP);
             }
         }
     }
     return result;
 }

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

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

Public Member Functions

Protected Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation