File SigmaVectorEvaluator.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

Enums

enum SpinTransition

Values:

singlet

triplet

template<class MatrixType>
class SigmaVectorEvaluator

Interface for the sigma vector evaluators in the Davidson iterative diagonalizer.

Subclassed by Scine::Utils::IndirectSigmaVectorEvaluator< MatrixType >

Public Functions

virtual ~SigmaVectorEvaluator()

virtual Eigen::MatrixXd evaluateSigmaVector(const Eigen::MatrixXd &guessVectors) const = 0