Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::Qmmm::QmmmHessianEvaluator Class Reference
Collaboration diagram for Scine::Qmmm::QmmmHessianEvaluator:
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Public Member Functions

 QmmmHessianEvaluator (std::shared_ptr< Core::Calculator > qmCalculator, const std::vector< int > &listOfQmAtoms)
 Constructor. More...
 
Utils::PartialHessian calculatePartialHessian ()
 Calculates the Partial Hessian matrix from all the components given in the constructor. More...
 

Constructor & Destructor Documentation

Scine::Qmmm::QmmmHessianEvaluator::QmmmHessianEvaluator ( std::shared_ptr< Core::Calculator >  qmCalculator,
const std::vector< int > &  listOfQmAtoms 
)

Constructor.

Parameters
qmCalculator
listOfQmAtomsA vector containing the indices of the QM atoms.

Member Function Documentation

Utils::PartialHessian Scine::Qmmm::QmmmHessianEvaluator::calculatePartialHessian ( )

Calculates the Partial Hessian matrix from all the components given in the constructor.

Returns
The QM Hessian.
The documentation for this class was generated from the following files: