File SKPair.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 dftb

template<Utils::derivOrder O> struct InterpolationValues¶

Public Members

template<> Utils::AutomaticDifferentiation::Value1DType<O> derivIntegral[28]¶

template<> Utils::AutomaticDifferentiation::Value1DType<O> C[28][8]¶

template<> Utils::AutomaticDifferentiation::Value1DType<O> D[28][8]¶

template<> double xa[8]¶

template<> double ya[28][8]¶

class SKPair

Public Functions

SKPair(const std::string &atom1, const std::string &atom2, SKAtom *atomicParameters1, SKAtom *atomicParameters2, const std::string &path)¶

void complete(SKPair *p)¶

template<Utils::derivOrder O> int getHS(double dist, InterpolationValues<O> &val) const¶

template<Utils::derivOrder O> Utils::AutomaticDifferentiation::Value1DType<O> getRepulsion(double const &r) const¶

void getGammaTerms(double &t1a, double &t1b, double &t2a, double &t2b)¶

void getGammaDerTerms(double &dtab1a, double &dtab1b, double &dtab2a, double &dtab2b, double &dtba1a, double &dtba1b, double &dtba2a, double &dtba2b, double &dtadr, double &dtbdr)¶

void precalculateGammaTerms()¶

int getNIntegrals() const¶

const dftb::RepulsionParameters &getRepulsionParameters() const¶

Private Functions

template<Utils::derivOrder O> int getHSIntegral(InterpolationValues<O> &val, double dist) const¶

template<Utils::derivOrder O> void interpolate(InterpolationValues<O> &val, double x, int start) const¶

void precompute5Extrapolation()¶

void readSKFfile(const std::string &atom1, const std::string &atom2, SKAtom *atomicParameters1, SKAtom *AtomParameters2, const std::string &path)¶

Private Members

SKAtom *atomType1¶

SKAtom *atomType2¶

double gridDist¶

int nGridPoints¶

double rMax¶

std::vector<std::vector<double>> M¶

dftb::RepulsionParameters repulsion_¶

double distFudge¶

std::vector<int> integralIndexes¶

std::vector<double> extrC3¶

std::vector<double> extrC4¶

std::vector<double> extrC5¶

int nInter¶

int nInterRight¶

int nInterLeft¶

int nIntegrals¶

double deltaR¶

double g1a¶

double g1b¶

double g2a¶

double g2b¶

double dgab1a¶

double dgab1b¶

double dgab2a¶

double dgab2b¶

double dgba1a¶

double dgba1b¶

double dgba2a¶

double dgba2b¶

double dgadr¶

double dgbdr¶