File DFTB3MethodWrapper.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 -
namespace
Sparrow -
class
DFTB3MethodWrapper: public Utils::CloneInterface<DFTB3MethodWrapper, DFTBMethodWrapper> - #include <DFTB3MethodWrapper.h>
A method wrapper handling DFTB3 calculations.
Public Functions
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DFTB3MethodWrapper() Default Constructor.
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DFTB3MethodWrapper(const DFTB3MethodWrapper &rhs)¶
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DFTB3MethodWrapper &
operator=(const DFTB3MethodWrapper &rhs)¶
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DFTB3MethodWrapper(DFTB3MethodWrapper &&rhs)¶
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DFTB3MethodWrapper &
operator=(DFTB3MethodWrapper &&rhs)¶
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~DFTB3MethodWrapper() Default Destructor.
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std::string
name() const Getter for the name of the underlying method.
- Return
Returns the name of the underlying method.
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void
applySettings() Function to apply the settings to the underlying method.
Public Static Attributes
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constexpr const char *
model= "DFTB3"¶
Private Functions
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Utils::DensityMatrix
getDensityMatrixGuess() const¶
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void
initialize()¶ Initializes a method with the parameter file present in the settings.
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void
calculateImpl(Utils::derivativeType requiredDerivative)¶ Calls the underlying method’s calculate() function.
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Utils::LCAOMethod &
getLCAOMethod()¶ Get the underlying method as a LCAO method.
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const Utils::LCAOMethod &
getLCAOMethod() const¶
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class
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namespace