File oneCenterTwoElectronIntegrals.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace nddo

class OneCenterTwoElectronIntegrals

#include <oneCenterTwoElectronIntegrals.h>

This class calculates all the unique one-center two-electron integrals for a given element.

Public Types

using orb_index_t = int

Public Functions

void setElement(Utils::ElementType e, BasisFunctions basisFunctions = BasisFunctions::spd)

void calculateIntegrals()

int getNumberIntegrals() const

void set(orb_index_t a, orb_index_t b, orb_index_t c, orb_index_t d, double value)

double get(orb_index_t a, orb_index_t b, orb_index_t c, orb_index_t d) const

double get(int index) const

void setSlaterCondonParameters(const SlaterCondonParameters *slaterCondonParameters)

Private Functions

void initialize(BasisFunctions basisFunctions)

void setExchangePIntegral()

void calculateIntegralsFromExponents()

bool needsIntegralsFromSlaterCondonParameters()

Private Members

Utils::ElementType element_

int nIntegrals_

std::vector<double> integrals_

std::vector<bool> alreadyGiven_

const SlaterCondonParameters *scPar_ = {nullptr}

OneCenterTwoElectronCalculator calculator_

bool elementHasBeenSet_ = {false}