File FullSecondDerivativeCollection.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
FullSecondDerivativeCollection - #include <FullSecondDerivativeCollection.h>
Container class for full second derivatives (Hessian matrix + first derivatives).
Public Functions
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FullSecondDerivativeCollection(int N = 0) Constructor.
- Parameters
N: Size of the container (number of atoms).
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const FullSecondDerivativeCollection &
operator+=(const FullSecondDerivativeCollection &dc) Add another FullSecondDerivativeCollection.
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void
setZero() Reset all the derivatives to zero.
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GradientCollection
generateGradients(const DisplacementCollection &displacements) const Generate a GradientCollection from the full second derivatives and the displacements.
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Gradient
generateGradient(int idx, const DisplacementCollection &displacements) const Generate a Gradient from the full second derivatives and the displacements.
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void
addDerivative(int a, int b, const AutomaticDifferentiation::Second3D &v) Add a derivative object for the pair a->b.
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const HessianMatrix &
getHessianMatrix() const Getter for the Hessian Matrix.
- Return
HessianMatrix This ist just a type alias for Eigen::MatrixXd.
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const GradientCollection &
getReferenceGradients() const Return the reference gradients.
- Return
GradientCollection This ist just a type alias for Eigen::Matrix<double, Eigen::Dynamic, 3, Eigen::RowMajor>.
Private Functions
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Eigen::MatrixXd &
hessian()¶
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class
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namespace