File DFTBCommon.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

class DFTBCommon : public StructureDependentInitializer

Public Types

using AtomicParameterContainer = std::vector<std::unique_ptr<SKAtom>>¶

using SKPairPtr = std::unique_ptr<SKPair>¶

using SKPairLine = std::array<SKPairPtr, 110>¶

using DiatomicParameterContainer = std::array<SKPairLine, 110>¶

Public Functions

DFTBCommon(const Utils::ElementTypeCollection &elements, int &nEl, int &charge, AtomicParameterContainer &atomicPar, DiatomicParameterContainer &diatomicPar)¶

~DFTBCommon()¶

void initialize(const std::string &path, unsigned dftbType)¶

void setMethodDetails(const std::string &path, unsigned dftbType)¶

void initialize(const Utils::ElementTypeCollection &elementTypes)¶

void reinitializeParameters()¶

unsigned int getnAOs() const¶

bool hasHubbardDerivatives() const¶

bool unrestrictedCalculationPossible() const¶

const DiatomicParameterContainer &getPairParameters() const¶

std::vector<double> getCoreCharges() const¶

Utils::AtomsOrbitalsIndexes getAtomsOrbitalsIndexes() const¶

unsigned getNumberElectronsForUnchargedSpecies() const¶

Private Functions

void readSpinConstants(const std::string &path)¶

void readHubbardDerivatives(const std::string &path)¶

Private Members

const int nElements_¶

std::vector<bool> atomTypePresent¶

std::vector<std::string> listAtomTypes¶

AtomicParameterContainer &atomParameters¶

DiatomicParameterContainer &pairParameters¶

unsigned int nAOs¶

unsigned int nAtoms¶

int &nElectrons_¶

unsigned int nInitialElectrons_¶

int &molecularCharge_¶

double noInteractionEnergy¶

bool spinPolarizedPossible¶

bool DFTB3Possible¶

std::vector<double> coreCharges_¶

Utils::AtomsOrbitalsIndexes aoIndexes_¶

const Utils::ElementTypeCollection &elementTypes_¶

std::string path_¶

unsigned dftbType_¶