Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::DFTBCommon Class Reference
Inheritance diagram for Scine::Sparrow::dftb::DFTBCommon:
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Collaboration diagram for Scine::Sparrow::dftb::DFTBCommon:
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Public Types

using AtomicParameterContainer = std::vector< std::unique_ptr< SKAtom >>
 
using DiatomicParameterKey = std::pair< int, int >
 
using DiatomicParameterContainer = std::unordered_map< DiatomicParameterKey, SKPair, boost::hash< DiatomicParameterKey >>
 

Public Member Functions

 DFTBCommon (const Utils::ElementTypeCollection &elements, int &nEl, int &charge, AtomicParameterContainer &atomicPar, DiatomicParameterContainer &diatomicPar)
 
void initialize (const std::string &path, unsigned dftbType)
 
void setMethodDetails (const std::string &path, unsigned dftbType)
 
void initialize (const Utils::ElementTypeCollection &elementTypes) override
 
void reinitializeParameters ()
 
unsigned getnAOs () const
 
bool hasHubbardDerivatives () const
 
bool unrestrictedCalculationPossible () const override
 
const DiatomicParameterContainer & getPairParameters () const
 
std::vector< double > getCoreCharges () const override
 
Utils::AtomsOrbitalsIndexes getAtomsOrbitalsIndexes () const override
 
unsigned getNumberElectronsForUnchargedSpecies () const override
 
The documentation for this class was generated from the following files: