File DFTBTypeInitializer.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
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namespace
Scine
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namespace
Sparrow
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namespace
dftb
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class
DFTBTypeInitializer
: public MethodInitializer - #include <DFTBTypeInitializer.h>
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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DFTBTypeInitializer
(std::string set)¶
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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.
Protected Attributes
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std::string
parameterSet_
¶
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class
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namespace
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namespace