File HessianUtilities.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 This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.
This header contains alias definitions defining which classes to use for the different degrees of derivatives.
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namespace
Utils -
class
HessianUtilities - #include <HessianUtilities.h>
A utility class for Hessians allowing easier access to eigenvalues and eigenvectors of transformed versions.
Public Functions
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HessianUtilities(const Eigen::MatrixXd &hessian, const ElementTypeCollection &elements, const PositionCollection &positions)¶
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void
hessianUpdate() Brief signals that the referenced Hessian has changed and deletes cached data.
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void
hessianUpdate(const HessianMatrix &hessian) Replaces the current Hessian and deletes cached data.
- Parameters
hessian: The new Hessian reference.
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const Eigen::MatrixXd &
getTransformationMatrix() const Get the transformation matrix removing rotational and translational contributions.
- Return
const Eigen::MatrixXd& The transformation matrix.
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const Eigen::VectorXd &
getInternalEigenvalues(bool massWeighted = false) Getter for the eigenvalues of the transformed Matrix.
The eigenvalues are lazily evaluated and cached internally.
- Return
const Eigen::VectorXd&
- Parameters
massWeighted: If true returns the massweighted transformed eigenvalues.
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const Eigen::MatrixXd &
getInternalEigenvectors() Getter for the eigenvectors of the transformed Matrix.
The eigenvectors are lazily evaluated and cached internally.
- Return
const Eigen::MatrixXd&
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Eigen::MatrixXd
getBackTransformedInternalEigenvectors(bool massWeighted) Get the back-transformed internal eigenvectors without rotation and translation modes.
- Return
Eigen::MatrixXd
- Parameters
massWeighted: If true returns the massweighted backtransformed eigenvectors (without rotational and translational degrees of freedom).
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Eigen::MatrixXd
getInternalHessian(bool massWeighted = false) const Returns the transformed (pseudo-internal coordinates) Hessian.
- Return
const Eigen::MatrixXd& The Hessian.
- Parameters
massWeighted: If true returns the massweighted transformed Hessian.
Private Functions
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void
calculateInternal(bool massWeighted = false)¶
Private Members
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std::reference_wrapper<const Eigen::MatrixXd>
_hessian¶
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const ElementTypeCollection &
_elements¶
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const PositionCollection &
_positions¶
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Eigen::MatrixXd
_transformation¶
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std::unique_ptr<Eigen::VectorXd>
_mwinternalEValues¶
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std::unique_ptr<Eigen::MatrixXd>
_mwinternalEVectors¶
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std::unique_ptr<Eigen::VectorXd>
_internalEValues¶
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std::unique_ptr<Eigen::MatrixXd>
_internalEVectors¶
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class
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namespace