Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::Qmmm::QmmmGradientsEvaluator Member List

This is the complete list of members for Scine::Qmmm::QmmmGradientsEvaluator, including all inherited members.

calculateQmmmGradients()Scine::Qmmm::QmmmGradientsEvaluator
QmmmGradientsEvaluator(const Utils::GradientCollection &qmGradients, const Utils::GradientCollection &mmGradients, const Utils::GradientCollection &pcGradients, const std::vector< int > &listOfQmAtoms, const std::vector< int > &mmBoundaryAtoms, const std::vector< std::list< int >> &listsOfNeighbors, const Utils::AtomCollection &fullStructure, const Utils::AtomCollection &qmRegion)Scine::Qmmm::QmmmGradientsEvaluator