Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::CommonDipoleCalculation Class Reference
Inheritance diagram for Scine::Sparrow::CommonDipoleCalculation:
Inheritance graph
Collaboration diagram for Scine::Sparrow::CommonDipoleCalculation:
Collaboration graph

Public Member Functions

void assignStructure (const Utils::AtomCollection &structure)
 

Public Attributes

std::shared_ptr< PM6MethodWrapper > pm6
 
std::shared_ptr
< DFTB2MethodWrapper > 		dftb2
 
Utils::AtomCollection HF
 
Utils::AtomCollection CO2
 
Utils::AtomCollection Et
 
std::vector< double > ChargesHF
 
std::vector< double > ChargesCO2
 
std::vector< double > ChargesEt
 
std::vector< double > eigenValues_
 
Eigen::MatrixXd eigenVectors_
 

Protected Member Functions

void SetUp () override
 
The documentation for this class was generated from the following file: