File AtomicParameters.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 AtomicParameters

#include <AtomicParameters.h>

Class for the storage of atomic parameters in the semiempirical methods. (only those needed at runtime).

Public Functions

AtomicParameters(Utils::ElementType e = Utils::ElementType::none, BasisFunctions basisFunctions = BasisFunctions::spd)

bool isValid() const

Returns false if the element of the instance is not set.

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

Utils::ElementType element() const

void setGTOs(Utils::AtomicGtos gtos)

const Utils::AtomicGtos &GTOs() const

void setNAOs(int n)

int nAOs() const

void setCoreCharge(double c)

double coreCharge() const

double cubicRootOfCoreCharge() const

void setBetaS(double v)

void setBetaP(double v)

void setBetaD(double v)

double betaS() const

double betaP() const

double betaD() const

void setUss(double v)

void setUpp(double v)

void setUdd(double v)

double Uss() const

double Upp() const

double Udd() const

double alpha() const

void setAlpha(double v)

void setPCore(double p)

double pCore() const

bool pCoreSpecified() const

void setPCoreSpecified(bool b)

void setKlopmanParameters(const multipole::KlopmanParameter &k)

const multipole::KlopmanParameter &klopmanParameters() const

void setChargeSeparations(const multipole::ChargeSeparationParameter &d)

const multipole::ChargeSeparationParameter &chargeSeparations() const

void addGaussianRepulsionParameters(double a, double b, double c)

bool hasGaussianRepulsionParameters() const

const std::vector<std::tuple<double, double, double>> &getGaussianRepulsionParameters() const

void clearGaussianRepulsionParameters()

Private Members

Utils::ElementType e_ = {Utils::ElementType::none}

int nAOs_ = {0}

double coreCharge_ = {0.}

double coreCharge13_ = {}

Utils::AtomicGtos gtos_ = {}

double betaS_ = {0.}

double betaP_ = {0.}

double betaD_ = {0.}

double Uss_ = {0.}

double Upp_ = {0.}

double Udd_ = {0.}

double alpha_ = {0.}

double pCore_ = {0.}

bool hasGaussianRepulsionParameters_ = {false}

std::vector<std::tuple<double, double, double>> gaussianRepulsionParameters_ = {}

multipole::KlopmanParameter klopman_ = {}

multipole::ChargeSeparationParameter chargeSep_ = {}

bool pCoreSpecified_ = {false}