File MNDOMethodWrapper.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
MNDOMethodWrapper: public Utils::CloneInterface<MNDOMethodWrapper, NDDOMethodWrapper> - #include <MNDOMethodWrapper.h>
A method wrapper handling MNDO calculations.
Public Functions
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MNDOMethodWrapper() Default Constructor.
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MNDOMethodWrapper(const MNDOMethodWrapper &rhs)¶
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MNDOMethodWrapper &
operator=(const MNDOMethodWrapper &rhs)¶
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MNDOMethodWrapper(MNDOMethodWrapper &&rhs)¶
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MNDOMethodWrapper &
operator=(MNDOMethodWrapper &&rhs)¶
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~MNDOMethodWrapper() 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= "MNDO"¶
Private Functions
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Eigen::MatrixXd
getOneElectronMatrix() const¶
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Utils::SpinAdaptedMatrix
getTwoElectronMatrix() const¶
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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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Utils::LCAOMethod &
getLCAOMethod()¶
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const Utils::LCAOMethod &
getLCAOMethod() const¶
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void
calculateImpl(Utils::derivativeType requiredDerivative)¶
Private Members
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nddo::MNDOMethod
method_¶
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class
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namespace