source/utilities/matrix_utilities.h File Reference

Utilities related to the hierarchical matrix library (HML), including functions for setting up permutations of basis functions to increase data locality in the hierarchical matrix data structure. More...

#include "matrix_typedefs.h"
#include "basisinfo.h"

Go to the source code of this file.

Classes
struct	matrix_utilities_CompareClass< RandomAccessIterator >
Functions
mat::SizesAndBlocks	prepareMatrixSizesAndBlocks (int n_basis_functions, int sparse_block_size, int factor1, int factor2, int factor3)
void	getMatrixPermutation (const BasisInfoStruct &basisInfo, int sparse_block_size, int factor1, int factor2, int factor3, std::vector< int > &permutation)
void	getMatrixPermutation (const BasisInfoStruct &basisInfo, int sparse_block_size, int factor1, int factor2, int factor3, std::vector< int > &permutation, std::vector< int > &inversePermutation)
void	getMatrixPermutationOnlyFactor2 (const std::vector< ergo_real > &xcoords, const std::vector< ergo_real > &ycoords, const std::vector< ergo_real > &zcoords, int sparse_block_size_lowest, int first_factor, std::vector< int > &permutation, std::vector< int > &inversePermutation)
void	getMatrixPermutationOnlyFactor2 (const BasisInfoStruct &basisInfo, int sparse_block_size_lowest, int first_factor, std::vector< int > &permutation, std::vector< int > &inversePermutation)
void	fill_matrix_with_random_numbers (int n, symmMatrix &M)
void	add_random_diag_perturbation (int n, symmMatrix &M, ergo_real eps)
bool	check_if_matrix_contains_strange_elements (const symmMatrix &M, std::vector< int > const &inversePermutationHML)
	This function is supposed to check if a matrix contains any strange numbers such as "inf" or "nan".
void	output_matrix (int n, const ergo_real *matrix, const char *matrixName)
template<class Tmatrix >
ergo_real	compute_maxabs_sparse (const Tmatrix &M)
template<typename Tmatrix >
void	get_all_nonzeros (Tmatrix const &A, std::vector< int > const &inversePermutation, std::vector< int > &rowind, std::vector< int > &colind, std::vector< ergo_real > &values)
template<typename Tmatrix >
void	write_matrix_in_matrix_market_format (Tmatrix const &A, std::vector< int > const &inversePermutation, std::string filename, std::string identifier, std::string method_and_basis)

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Detailed Description

Utilities related to the hierarchical matrix library (HML), including functions for setting up permutations of basis functions to increase data locality in the hierarchical matrix data structure.

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Function Documentation

void add_random_diag_perturbation	(	int	n,
		symmMatrix &	M,
		ergo_real	eps
	)

References rand_minus1_to_1().

bool check_if_matrix_contains_strange_elements	(	const symmMatrix &	M,
		std::vector< int > const &	inversePermutationHML
	)

This function is supposed to check if a matrix contains any strange numbers such as "inf" or "nan".

The function returns true is any strange numbers are found, and false if the matrix seems ok.

Referenced by SCF_restricted::get_2e_part_and_energy().

template<class Tmatrix >

ergo_real compute_maxabs_sparse

(

const Tmatrix &

M

)

[inline]

Referenced by SCF_unrestricted::get_error_measure(), SCF_restricted::get_error_measure(), SCF_unrestricted::get_new_density_matrix(), and MatAccInvestigator< Treal, Tworker >::Scan().

void fill_matrix_with_random_numbers	(	int	n,
		symmMatrix &	M
	)

template<typename Tmatrix >

void get_all_nonzeros	(	Tmatrix const &	A,
		std::vector< int > const &	inversePermutation,
		std::vector< int > &	rowind,
		std::vector< int > &	colind,
		std::vector< ergo_real > &	values
	)			[inline]

Referenced by write_matrix_in_matrix_market_format().

void getMatrixPermutation	(	const BasisInfoStruct &	basisInfo,
		int	sparse_block_size,
		int	factor1,
		int	factor2,
		int	factor3,
		std::vector< int > &	permutation,
		std::vector< int > &	inversePermutation
	)

References BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, do_output(), getPermutation(), LOG_AREA_UNDEFINED, LOG_CAT_INFO, and BasisInfoStruct::noOfBasisFuncs.

Referenced by calculation_shared(), getMatrixPermutation(), load_density_and_project_sparse(), main(), SCF::MatOptions::prepare(), preparePermutations(), and preparePermutationsHML().

void getMatrixPermutation	(	const BasisInfoStruct &	basisInfo,
		int	sparse_block_size,
		int	factor1,
		int	factor2,
		int	factor3,
		std::vector< int > &	permutation
	)

References getMatrixPermutation().

void getMatrixPermutationOnlyFactor2	(	const BasisInfoStruct &	basisInfo,
		int	sparse_block_size_lowest,
		int	first_factor,
		std::vector< int > &	permutation,
		std::vector< int > &	inversePermutation
	)

References BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, getMatrixPermutationOnlyFactor2(), and BasisInfoStruct::noOfBasisFuncs.

void getMatrixPermutationOnlyFactor2	(	const std::vector< ergo_real > &	xcoords,
		const std::vector< ergo_real > &	ycoords,
		const std::vector< ergo_real > &	zcoords,
		int	sparse_block_size_lowest,
		int	first_factor,
		std::vector< int > &	permutation,
		std::vector< int > &	inversePermutation
	)

References do_output(), getPermutation(), LOG_AREA_UNDEFINED, and LOG_CAT_INFO.

Referenced by create_mtx_files_with_different_orderings(), and getMatrixPermutationOnlyFactor2().

void output_matrix	(	int	n,
		const ergo_real *	matrix,
		const char *	matrixName
	)

Referenced by dft_get_uxc(), and dft_get_xc().

mat::SizesAndBlocks prepareMatrixSizesAndBlocks	(	int	n_basis_functions,
		int	sparse_block_size,
		int	factor1,
		int	factor2,
		int	factor3
	)

References do_output(), LOG_AREA_UNDEFINED, and LOG_CAT_INFO.

Referenced by calculation_shared(), get_dipole_moment_fullmat(), load_density_and_project_sparse(), main(), SCF::MatOptions::prepare(), preparePermutations(), and preparePermutationsHML().

template<typename Tmatrix >

void write_matrix_in_matrix_market_format	(	Tmatrix const &	A,
		std::vector< int > const &	inversePermutation,
		std::string	filename,
		std::string	identifier,
		std::string	method_and_basis
	)			[inline]

References get_all_nonzeros(), and VERSION.

Referenced by compute_h_core_matrix_sparse(), SCF_unrestricted::create_mtx_files_D(), SCF_restricted::create_mtx_files_D(), SCF_unrestricted::create_mtx_files_F(), SCF_restricted::create_mtx_files_F(), create_mtx_files_with_different_orderings(), and SCF_general::SCF_general().