File EdiisCoefficientOptimizer.h¶
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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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Utils -
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EdiisCoefficientOptimizer - #include <EdiisCoefficientOptimizer.h>
Calculates optimal coefficients to use in EDIIS. It solves the optimization problem given the B matrix and energies and calculates the coefficients with the Reduced Gradient Method.
Public Functions
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EdiisCoefficientOptimizer(const std::vector<double> &energies, Eigen::MatrixXd B)¶
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Eigen::VectorXd
getCoefficients() Calculate the coefficients.
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