File FormattedIOUtils.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

Functions

template<class MatrixType> std::pair<int, int> getMatrixDimensions(const MatrixType &matrix)¶

template<> std::pair<int, int> getMatrixDimensions(const Eigen::MatrixXd &matrix)¶

template<> std::pair<int, int> getMatrixDimensions(const Eigen::Matrix<double, Eigen::Dynamic, 3, Eigen::RowMajor> &matrix)¶

template<class MatrixType> double getElement(int row, int col, const MatrixType &matrix)¶

template<> double getElement(int row, int col, const Eigen::MatrixXd &matrix)¶

template<> double getElement(int row, int col, const Eigen::Matrix<double, Eigen::Dynamic, 3, Eigen::RowMajor> &matrix)¶

template<> double getElement(int row, int col, const NormalModesContainer &matrix)¶

template<class MatrixType> void matrixPrettyPrint(std::ostream &out, const MatrixType &matrix)¶

void printElement(std::ostream &out, const Eigen::SparseMatrix<double>::InnerIterator &it)¶

void matrixPrettyPrint(std::ostream &out, const Eigen::SparseMatrix<double> matrix, double threshold)¶

void matrixPrettyPrint(std::ostream &out, const NormalModesContainer &container, const ElementTypeCollection &elementTypes)¶

void prettyPrint(std::ostream &out, const ThermochemicalComponentsContainer &thermochemicalComponents)¶