source/test/simple_ort_puri_test.cc File Reference

Performs some simple tests of density matrix purification in orthogonal basis using artificialy generated input matrices. More...

#include <stdio.h>
#include <unistd.h>
#include <memory>
#include <limits>
#include "matrix_typedefs.h"
#include "matrix_utilities.h"
#include "utilities.h"

Classes
struct	DensMatInfo
Functions
static void	report_timing (Util::TimeMeter &tm, const char *s)
static void	get_Huckel_matrix_periodic (symmMatrix &F, int n, const std::vector< int > &perm)
static void	assign_from_full_matrix (symmMatrix &A, const ergo_real *A_full, int n, const std::vector< int > &perm)
static void	print_matrix (const symmMatrix &A, const char *A_name, int n, ergo_real scaleFactor=1.0)
static void	get_all_matrix_elements_nosymm (const normalMatrix &A, int n, std::vector< ergo_real > &result)
static void	get_all_matrix_elements_symm (const symmMatrix &A, int n, std::vector< ergo_real > &result)
static void	get_density_mat_by_diagonalization (const symmMatrix &F, symmMatrix &D, DensMatInfo &info, int n, int n_occ, const std::vector< int > &perm)
static void	print_DensMatInfo (const DensMatInfo &info)
static ergo_real	get_nnz_percentage (int n, const symmMatrix &X)
static void	update_nnz_percentages (int n, const symmMatrix &X, ergo_real &nnz_percentage_min, ergo_real &nnz_percentage_max)
static void	do_truncation (int n, symmMatrix &X, ergo_real truncation_threshold, const symmMatrix &D_in, bool use_alt_trunc, const std::vector< int > &perm)
static void	report_subspace_error (int currIterCount, int n, const symmMatrix &X, const symmMatrix &D)
static void	report_subspace_error_via_diagonalization (int currIterCount, int n, int n_occ, const symmMatrix &X, const symmMatrix &D_ref, const std::vector< int > &perm)
static void	get_density_mat_by_purification (const symmMatrix &F, symmMatrix &result_D, int n, int n_occ, const std::vector< int > &perm, const DensMatInfo &info, ergo_real truncation_threshold, const symmMatrix &D_ref, bool use_alt_trunc, bool verify_each_step)
static void	verify_idempotency (const symmMatrix &X)
static void	verify_gap (const DensMatInfo &info)
int	main (int argc, char *argv[])

Detailed Description

Performs some simple tests of density matrix purification in orthogonal basis using artificialy generated input matrices.

Written by Elias in Nov 2016.

Function Documentation

static void assign_from_full_matrix	(	symmMatrix &	A,
		const ergo_real *	A_full,
		int	n,
		const std::vector< int > &	perm
	)			`[static]`

References cols, rows, template_blas_fabs(), and template_blas_sqrt().

Referenced by get_density_mat_by_diagonalization().

static void do_truncation	(	int	n,
		symmMatrix &	X,
		ergo_real	truncation_threshold,
		const symmMatrix &	D_in,
		bool	use_alt_trunc,
		const std::vector< int > &	perm
	)			`[static]`

References mat::transpose().

Referenced by get_density_mat_by_purification().

static void get_all_matrix_elements_nosymm	(	const normalMatrix &	A,
		int	n,
		std::vector< ergo_real > &	result
	)			`[static]`

References cols, and rows.

Referenced by get_all_matrix_elements_symm().

static void get_all_matrix_elements_symm	(	const symmMatrix &	A,
		int	n,
		std::vector< ergo_real > &	result
	)			`[static]`

References get_all_matrix_elements_nosymm().

Referenced by get_density_mat_by_diagonalization().

static void get_density_mat_by_diagonalization	(	const symmMatrix &	F,
		symmMatrix &	D,
		DensMatInfo &	info,
		int	n,
		int	n_occ,
		const std::vector< int > &	perm
	)			`[static]`

References A, assign_from_full_matrix(), get_all_matrix_elements_symm(), DensMatInfo::lambda_homo, DensMatInfo::lambda_lumo, DensMatInfo::lambda_max, DensMatInfo::lambda_min, and mat::syev().

Referenced by main(), and report_subspace_error_via_diagonalization().

static void get_density_mat_by_purification	(	const symmMatrix &	F,
		symmMatrix &	result_D,
		int	n,
		int	n_occ,
		const std::vector< int > &	perm,
		const DensMatInfo &	info,
		ergo_real	truncation_threshold,
		const symmMatrix &	D_ref,
		bool	use_alt_trunc,
		bool	verify_each_step
	)			`[static]`

References do_truncation(), get_nnz_percentage(), Util::TimeMeter::get_start_time_wall_seconds(), Util::TimeMeter::get_wall_seconds(), DensMatInfo::lambda_max, DensMatInfo::lambda_min, report_subspace_error(), report_subspace_error_via_diagonalization(), mat::trace(), and update_nnz_percentages().

Referenced by main().

static void get_Huckel_matrix_periodic	(	symmMatrix &	F,
		int	n,
		const std::vector< int > &	perm
	)			`[static]`

References cols, and rows.

Referenced by main().

static ergo_real get_nnz_percentage	(	int	n,
		const symmMatrix &	X
	)			`[static]`

Referenced by get_density_mat_by_purification(), and update_nnz_percentages().

int main	(	int	argc,
		char *	argv[]
	)

References get_density_mat_by_diagonalization(), get_density_mat_by_purification(), get_Huckel_matrix_periodic(), mat::Params::getMatrixParallelLevel(), mat::Params::getNProcs(), prepareMatrixSizesAndBlocks(), print_DensMatInfo(), print_matrix(), report_timing(), mat::Params::setMatrixParallelLevel(), mat::Params::setNProcs(), verify_gap(), and verify_idempotency().

static void print_DensMatInfo ( const DensMatInfo & info ) [static]

References DensMatInfo::lambda_homo, DensMatInfo::lambda_lumo, DensMatInfo::lambda_max, and DensMatInfo::lambda_min.

Referenced by main().

static void print_matrix	(	const symmMatrix &	A,
		const char *	A_name,
		int	n,
		ergo_real	scaleFactor = `1.0`
	)			`[static]`

References cols, and rows.

static void report_subspace_error	(	int	currIterCount,
		int	n,
		const symmMatrix &	X,
		const symmMatrix &	D
	)			`[static]`

References mat::transpose().

Referenced by get_density_mat_by_purification().

static void report_subspace_error_via_diagonalization	(	int	currIterCount,
		int	n,
		int	n_occ,
		const symmMatrix &	X,
		const symmMatrix &	D_ref,
		const std::vector< int > &	perm
	)			`[static]`