Scine::Sparrow  5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::RealTimeSpectroscopy::IRCalculator Member List

This is the complete list of members for Scine::Sparrow::RealTimeSpectroscopy::IRCalculator, including all inherited members.

calculate(const Utils::PositionCollection &position, int structureIndex, std::ostream &outs)Scine::Sparrow::RealTimeSpectroscopy::IRCalculator
getOptimizedStructure() const (defined in Scine::Sparrow::RealTimeSpectroscopy::IRCalculator)Scine::Sparrow::RealTimeSpectroscopy::IRCalculator
gradientAllowsIRCalculation(const Utils::GradientCollection &gradient) const (defined in Scine::Sparrow::RealTimeSpectroscopy::IRCalculator)Scine::Sparrow::RealTimeSpectroscopy::IRCalculator
initialize(const Utils::ElementTypeCollection &elements) (defined in Scine::Sparrow::RealTimeSpectroscopy::IRCalculator)Scine::Sparrow::RealTimeSpectroscopy::IRCalculator
IRCalculator() (defined in Scine::Sparrow::RealTimeSpectroscopy::IRCalculator)Scine::Sparrow::RealTimeSpectroscopy::IRCalculator
modifyPositions(const Utils::PositionCollection &positions) (defined in Scine::Sparrow::RealTimeSpectroscopy::IRCalculator)Scine::Sparrow::RealTimeSpectroscopy::IRCalculator
settings() const (defined in Scine::Sparrow::RealTimeSpectroscopy::IRCalculator)Scine::Sparrow::RealTimeSpectroscopy::IRCalculator
settings() (defined in Scine::Sparrow::RealTimeSpectroscopy::IRCalculator)Scine::Sparrow::RealTimeSpectroscopy::IRCalculator
updateState(std::shared_ptr< Core::State > state) (defined in Scine::Sparrow::RealTimeSpectroscopy::IRCalculator)Scine::Sparrow::RealTimeSpectroscopy::IRCalculator