Class Scine::Sparrow::dftb::DFTBTypeInitializer¶
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class
DFTBTypeInitializer
: public MethodInitializer¶ Common interface for the initializer of DFTB type methods.
Subclassed by Scine::Sparrow::dftb::DFTB0Initializer, Scine::Sparrow::dftb::DFTB2Initializer, Scine::Sparrow::dftb::DFTB3Initializer
Public Functions
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std::string
getParameterFolder
() const¶ Set the folder containing the DFTB parameter sets.
Get the folder name for the DFTB parameter sets.
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void
setParameterSet
(std::string set)¶ Set the name of the parameter set to use.
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std::string
getParameterSet
() const¶ Set the name of the parameter set to use.
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std::string