File IndirectSigmaVectorEvaluator.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.
-
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.
-
namespace
Utils -
template<class
MatrixType>
classIndirectSigmaVectorEvaluator: public Scine::Utils::SigmaVectorEvaluator<MatrixType> This sigma vector evaluator calculates the sigma vector as described in Davidson’s iterative method paper.
E. R. Davidson, The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices, J. Comput. Phys, 1975, 17, 87-94, https://doi.org/10.1016/0021-9991(75)90065-0
Public Functions
-
IndirectSigmaVectorEvaluator(const MatrixType &matrix)¶
-
~IndirectSigmaVectorEvaluator()¶
-
Eigen::MatrixXd
evaluateSigmaVector(const Eigen::MatrixXd &guessVectors) const¶
Private Members
-
MatrixType
fullMatrixToDiagonalize_¶
-
-
template<class
-
namespace