#include <Matrix.hpp>

Inheritance diagram for GQCP::Matrix< _Scalar, _Rows, _Cols >:

Collaboration diagram for GQCP::Matrix< _Scalar, _Rows, _Cols >:

Public Types
using	Scalar = _Scalar

using	Self = Matrix< Scalar, Rows, Cols >

using	Base = Eigen::Matrix< Scalar, Rows, Cols >

Public Member Functions
template<typename Z = bool>
enable_if_t< Self::is_vector, Z >	areEqualEigenvaluesAs (const Matrix< Scalar, Dynamic, 1 > &other, double tolerance=1.0e-12) const

template<typename Z = bool>
enable_if_t< Self::is_vector, Z >	isEqualEigenvectorAs (const Matrix< Scalar, Dynamic, 1 > &other, double tolerance=1.0e-12) const

template<typename Z = bool>
enable_if_t< Self::is_matrix, Z >	hasEqualSetsOfEigenvectorsAs (const Matrix< Scalar, Dynamic, Dynamic > &other, double tolerance=1.0e-12) const

template<typename Z = Scalar>
enable_if_t< Self::is_vector &&(Rows==3), Z >	operator() (const CartesianDirection direction) const

template<typename Z = Scalar&>
enable_if_t< Self::is_vector &&(Rows==3), Z >	operator() (const CartesianDirection direction)

template<typename Z = Self>
enable_if_t< Self::is_matrix, Z >	calculateMinor (size_t i, size_t j) const

const Base &	Eigen () const

Base &	Eigen ()

const bool	isPositiveSemiDefinite (const double threshold=-1.0e-5) const

template<typename Z = Matrix<Scalar, Rows, 1>>
enable_if_t< Self::is_matrix, Z >	pairWiseReduced (const size_t start_i=0, size_t start_j=0) const

template<typename Z = void>
enable_if_t< Self::is_matrix, Z >	print (std::ostream &output_stream=std::cout) const

void	removeColumn (const size_t i)

void	removeColumns (const std::vector< size_t > &column_indices)

void	removeRow (const size_t i)

void	removeRows (const std::vector< size_t > &row_indices)

Static Public Member Functions
template<typename Z = Self>
static enable_if_t<(Cols==Dynamic) &&(Rows==Dynamic), Z >	FromColumnMajorVector (const Matrix< Scalar, Dynamic, 1 > &v, const size_t rows, const size_t cols)

template<typename Z = Self>
static enable_if_t< Self::is_vector, Z >	FromFile (const std::string &filename, size_t rows)

template<typename Z = Self>
static enable_if_t< Self::is_matrix, Z >	FromFile (const std::string &filename, size_t rows, size_t cols)

template<typename Z = Self>
static enable_if_t<(Cols==Dynamic) &&(Rows==Dynamic), Z >	FromRowMajorVector (const Matrix< Scalar, Dynamic, 1 > &v, const size_t rows, const size_t cols)

Static Public Attributes
static constexpr auto	Rows = _Rows

static constexpr auto	Cols = _Cols

Detailed Description

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>
class GQCP::Matrix< _Scalar, _Rows, _Cols >

An extension of the Eigen::Matrix class, with extra operations

Template Parameters

_Scalar	the scalar representation type
_Rows	the number of rows (int or Dynamic)
_Cols	the number of columns (int or Dynamic)

We have decided to inherit from Eigen::Matrix, because we will use different hierarchies: see also: https://eigen.tuxfamily.org/dox-devel/TopicCustomizing_InheritingMatrix.html

Member Typedef Documentation

◆ Base

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

using GQCP::Matrix< _Scalar, _Rows, _Cols >::Base = Eigen::Matrix<Scalar, Rows, Cols>

◆ Scalar

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

using GQCP::Matrix< _Scalar, _Rows, _Cols >::Scalar = _Scalar

◆ Self

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

using GQCP::Matrix< _Scalar, _Rows, _Cols >::Self = Matrix<Scalar, Rows, Cols>

Member Function Documentation

◆ areEqualEigenvaluesAs()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = bool>

enable_if_t< Self::is_vector, Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::areEqualEigenvaluesAs	(	const Matrix< Scalar, Dynamic, 1 > &	other,
		double	tolerance = `1.0e-12`
	)		const

inline

Check if two sets of eigenvalues are equal within a given tolerance.

Parameters

eigenvalues1	The first set of eigenvalues.
eigenvalues2	The second set of eigenvalues.
tolerance	The tolerance for comparison.

Returns: If two sets of eigenvalues are equal within a given tolerance.

◆ calculateMinor()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = Self>

enable_if_t< Self::is_matrix, Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::calculateMinor	(	size_t	i,
		size_t	j
	)		const

inline

Parameters

i	row index (starting from 0)
j	column index (starting from 0)

Returns: the i-j minor (i.e. delete the i-th row and j-th column)

◆ Eigen() [1/2]

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

Base & GQCP::Matrix< _Scalar, _Rows, _Cols >::Eigen ( )

inline

Returns: This as a non-const Eigen base.

◆ Eigen() [2/2]

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

const Base & GQCP::Matrix< _Scalar, _Rows, _Cols >::Eigen ( ) const

inline

Returns: This as a const Eigen base.

◆ FromColumnMajorVector()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = Self>

static enable_if_t<(Cols==Dynamic) &&(Rows==Dynamic), Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::FromColumnMajorVector	(	const Matrix< Scalar, Dynamic, 1 > &	v,
		const size_t	rows,
		const size_t	cols
	)

inlinestatic

Convert a given column-major vector to a matrix with the given number of rows

Parameters

v	a vector that is supposed to be in a column-major ordering
rows	the number of rows the resulting matrix should have
cols	the number of columns the resulting matrix should have

◆ FromFile() [1/2]

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = Self>

static enable_if_t< Self::is_vector, Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::FromFile	(	const std::string &	filename,
		size_t	rows
	)

inlinestatic

Construct a vector by reading in a file

Parameters

filename	the name of the file to be read in
rows	the number of expected rows

◆ FromFile() [2/2]

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = Self>

static enable_if_t< Self::is_matrix, Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::FromFile	(	const std::string &	filename,
		size_t	rows,
		size_t	cols
	)

inlinestatic

Construct a matrix by reading in a file

Parameters

filename	the name of the file to be read in
rows	the number of expected rows
cols	the number of expected columns

◆ FromRowMajorVector()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = Self>

static enable_if_t<(Cols==Dynamic) &&(Rows==Dynamic), Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::FromRowMajorVector	(	const Matrix< Scalar, Dynamic, 1 > &	v,
		const size_t	rows,
		const size_t	cols
	)

inlinestatic

Convert a given row-major vector to a matrix with the given number of rows

Parameters

v	a vector that is supposed to be in a column-major ordering
rows	the number of rows the resulting matrix should have
cols	the number of columns the resulting matrix should have

◆ hasEqualSetsOfEigenvectorsAs()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = bool>

enable_if_t< Self::is_matrix, Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::hasEqualSetsOfEigenvectorsAs	(	const Matrix< Scalar, Dynamic, Dynamic > &	other,
		double	tolerance = `1.0e-12`
	)		const

inline

Check if two sets of eigenvectors are equal within a given tolerance.

Parameters

eigenvectors1	The first set of eigenvectors.
eigenvectors2	The second set of eigenvectors.
tolerance	The tolerance for comparison.

Returns: If two sets of eigenvectors are equal within a given tolerance.

◆ isEqualEigenvectorAs()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = bool>

enable_if_t< Self::is_vector, Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::isEqualEigenvectorAs	(	const Matrix< Scalar, Dynamic, 1 > &	other,
		double	tolerance = `1.0e-12`
	)		const

inline

Check if two eigenvectors are equal, within a given tolerance.

Parameters

eigenvector1	The first eigenvector.
eigenvector2	The second eigenvector.
tolerance	The tolerance for comparison.

Returns: If two eigenvectors are equal.

◆ isPositiveSemiDefinite()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

const bool GQCP::Matrix< _Scalar, _Rows, _Cols >::isPositiveSemiDefinite ( const double threshold = -1.0e-5 ) const

inline

Parameters

threshold The threshold on which the lowest eigenvalue is judged.

Returns: a boolean that states whether or not the matrix is positive semi-definite, i.e. has no strictly negative eigenvalues.

◆ operator()() [1/2]

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = Scalar&>

enable_if_t< Self::is_vector &&(Rows==3), Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::operator() ( const CartesianDirection direction )

inline

Parameters

direction the Cartesian direction (x, y, or z)

Returns: a modifiable value in the vector that corresponds to the given direction

◆ operator()() [2/2]

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = Scalar>

enable_if_t< Self::is_vector &&(Rows==3), Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::operator() ( const CartesianDirection direction ) const

inline

Parameters

direction the Cartesian direction (x, y, or z)

Returns: the value in the vector that corresponds to the given direction

◆ pairWiseReduced()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = Matrix<Scalar, Rows, 1>>

enable_if_t< Self::is_matrix, Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::pairWiseReduced	(	const size_t	start_i = `0`,
		size_t	start_j = `0`
	)		const

inline

Parameters

start_i	the index at which the rows should start
start_j	the index at which the columns should start

Returns: this matrix as a vector in a column-major storage, i.e. a pair-wise reduced form of this matrix. The elements of the matrix are put into the vector such that v(m) = M(i,j)

in which m is calculated from i and j in a column-major way

◆ print()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

template<typename Z = void>

enable_if_t< Self::is_matrix, Z > GQCP::Matrix< _Scalar, _Rows, _Cols >::print ( std::ostream & output_stream = std::cout ) const

inline

Print the contents of a this to an output filestream

Parameters

output_stream the stream used for outputting

◆ removeColumn()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

void GQCP::Matrix< _Scalar, _Rows, _Cols >::removeColumn ( const size_t i )

inline

Remove the i-th column of this matrix.

Parameters

i	the index of the column that should be removed

Note: Implementation adapted from (https://stackoverflow.com/a/46303314), while waiting for Eigen's 3.4 release.

◆ removeColumns()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

void GQCP::Matrix< _Scalar, _Rows, _Cols >::removeColumns ( const std::vector< size_t > & column_indices )

inline

Remove the columns at the given indices.

Parameters

column_indices the indices of the columns that should be removed, in ascending order

◆ removeRow()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

void GQCP::Matrix< _Scalar, _Rows, _Cols >::removeRow ( const size_t i )

inline

Remove the i-th row of this matrix.

Parameters

i	the index of the row that should be removed

Note: Implementation adapted from (https://stackoverflow.com/a/46303314), while waiting for Eigen's 3.4 release.

◆ removeRows()

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

void GQCP::Matrix< _Scalar, _Rows, _Cols >::removeRows ( const std::vector< size_t > & row_indices )

inline

Remove the rows at the given indices.

Parameters

row_indices the indices of the columns that should be removed, in ascending order

Member Data Documentation

◆ Cols

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

constexpr auto GQCP::Matrix< _Scalar, _Rows, _Cols >::Cols = _Cols

staticconstexpr

◆ Rows

template<typename _Scalar = double, int _Rows = Dynamic, int _Cols = Dynamic>

constexpr auto GQCP::Matrix< _Scalar, _Rows, _Cols >::Rows = _Rows

staticconstexpr

The documentation for this class was generated from the following file:

/__w/GQCP/GQCP/gqcp/include/Mathematical/Representation/Matrix.hpp

Public Types

Public Member Functions

Static Public Member Functions

Static Public Attributes

Detailed Description

Member Typedef Documentation

◆ Base

◆ Scalar

◆ Self

Member Function Documentation

◆ areEqualEigenvaluesAs()

◆ calculateMinor()

◆ Eigen() [1/2]

◆ Eigen() [2/2]

◆ FromColumnMajorVector()

◆ FromFile() [1/2]

◆ FromFile() [2/2]

◆ FromRowMajorVector()

◆ hasEqualSetsOfEigenvectorsAs()

◆ isEqualEigenvectorAs()

◆ isPositiveSemiDefinite()

◆ operator()() [1/2]

◆ operator()() [2/2]

◆ pairWiseReduced()

◆ print()

◆ removeColumn()

◆ removeColumns()

◆ removeRow()

◆ removeRows()

Member Data Documentation

◆ Cols

◆ Rows