Class Scine::Sparrow::nddo::PM6Method¶
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class
PM6Method: public SCFMethod¶ Public Functions
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void
setStructure(const Utils::AtomCollection &atoms, std::string parameterPath)¶ Deprecated! Initialize the method from a structure and a parameter file.
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void
readParameters(const std::string ¶meterPath)¶ Load the parameters from a file.
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void
saveParameters(const std::string &fileName)¶ Save the parameters to a file.
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RawParametersContainer &
getRawParameters()¶ Get reference to the class for raw PM6 parameters.
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const RawParametersContainer &
getRawParameters() const¶ Get const reference to the class for raw PM6 parameters.
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void