File RawParameterProcessor.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 RawParameterProcessor

#include <RawParameterProcessor.h>

This class implements functions for the conversion between raw parameters published for PM6 and parameters useful at runtime.

Public Functions

RawParameterProcessor(const RawParametersContainer &rawParameters, BasisFunctions basisFunctions = BasisFunctions::spd)¶

std::unique_ptr<PM6DiatomicParameters> runtimeDiatomicParameters(Utils::ElementType e1, Utils::ElementType e2)¶

std::pair<std::unique_ptr<AtomicParameters>, std::unique_ptr<OneCenterTwoElectronIntegrals>> processAtomicParameters(Utils::ElementType e)¶

Private Functions

std::unique_ptr<OneCenterTwoElectronIntegrals> get1c2eIntegrals(Utils::ElementType e, const RawAtomicParameters &p) const¶

void computeSlaterCondonParameters(AtomicParameters &runtimeAtomicPar, const RawAtomicParameters &p)¶

void setKlopman(AtomicParameters &par, const RawAtomicParameters &p) const¶

void setChargeSeparations(Utils::ElementType e, AtomicParameters &par, const RawAtomicParameters &p) const¶

void setGTOExpansion(Utils::ElementType e, AtomicParameters &par, const RawAtomicParameters &p) const¶

void setDiatomicExponent(PM6DiatomicParameters &par, Utils::ElementType e1, Utils::ElementType e2, const RawDiatomicParameters &p)¶

Private Members