matrix_utilities.cc File Reference

#include <string.h>
#include <stdio.h>
#include <stdlib.h>
#include <vector>
#include <algorithm>
#include "matrix_utilities.h"
#include "output.h"

Classes
struct	CompareClass< RandomAccessIterator >

Functions
mat::SizesAndBlocks	prepareMatrixSizesAndBlocks (int n_basis_functions, int sparse_block_size, int factor1, int factor2, int factor3)
template<typename Treal , typename TIndexIterator >
void	sortCoord (std::vector< Treal > const &xpos, std::vector< Treal > const &ypos, std::vector< Treal > const &zpos, TIndexIterator first, TIndexIterator last) throw (std::exception)
template<typename Treal >
void	permuteAndRecurse (std::vector< Treal > const &xpos, std::vector< Treal > const &ypos, std::vector< Treal > const &zpos, std::vector< int > &index, int const first, int const last, std::vector< int > const &blockSizes, int bSizeIndex)
template<typename Treal >
void	getPermutation (std::vector< Treal > const &xpos, std::vector< Treal > const &ypos, std::vector< Treal > const &zpos, std::vector< int > &permutation, std::vector< int > const &blockSizes)
void	getMatrixPermutation (const BasisInfoStruct &basisInfo, int sparse_block_size, int factor1, int factor2, int factor3, std::vector< int > &permutation, std::vector< int > &inversePermutation)
void	getMatrixPermutation (const BasisInfoStruct &basisInfo, int sparse_block_size, int factor1, int factor2, int factor3, std::vector< int > &permutation)
void	fill_matrix_with_random_numbers (int n, symmMatrix &M)
static ergo_real	rand_minus1_to_1 ()
void	add_random_diag_perturbation (int n, symmMatrix &M, ergo_real eps)
void	output_matrix (int n, const ergo_real *matrix, const char *matrixName)

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Function Documentation

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

References mat::MatrixSymmetric< Treal, Tmatrix >::add_values(), and rand_minus1_to_1().

Referenced by getAllEigsInterval().

void fill_matrix_with_random_numbers	(	int	n,
		symmMatrix &	M
	)

References mat::MatrixSymmetric< Treal, Tmatrix >::random().

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_SCF, LOG_CAT_INFO, and BasisInfoStruct::noOfBasisFuncs.

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

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

References getMatrixPermutation().

template<typename Treal >

void getPermutation	(	std::vector< Treal > const &	xpos,
		std::vector< Treal > const &	ypos,
		std::vector< Treal > const &	zpos,
		std::vector< int > &	permutation,
		std::vector< int > const &	blockSizes
	)

References permuteAndRecurse().

Referenced by getMatrixPermutation().

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

Referenced by dft_get_uxc(), and dft_get_xc().

template<typename Treal >

void permuteAndRecurse	(	std::vector< Treal > const &	xpos,
		std::vector< Treal > const &	ypos,
		std::vector< Treal > const &	zpos,
		std::vector< int > &	index,
		int const	first,
		int const	last,
		std::vector< int > const &	blockSizes,
		int	bSizeIndex
	)

References sortCoord().

Referenced by getPermutation().

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

References do_output(), LOG_AREA_SCF, and LOG_CAT_INFO.

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

static ergo_real rand_minus1_to_1 ( )

static

Referenced by add_random_diag_perturbation().

template<typename Treal , typename TIndexIterator >

void sortCoord	(	std::vector< Treal > const &	xpos,
		std::vector< Treal > const &	ypos,
		std::vector< Treal > const &	zpos,
		TIndexIterator	first,
		TIndexIterator	last
	)		throw (std::exception)

Referenced by permuteAndRecurse().