simple_purification.cc File Reference

#include <sstream>
#include <cmath>
#include "simple_purification.h"
#include "output.h"
#include "utilities.h"

Typedefs
typedef mat::Interval< ergo_real >	intervalType

Functions
void	simple_purification (symmMatrix const &F_ort, int const noOfOccupiedOrbs, intervalType const &allEigsInterval, ergo_real const threshold, ergo_real const conv_crit_frob_norm_diff, int const maxiter, symmMatrix &X, int &iter, std::vector< double > &wall_seconds, std::vector< size_t > &nnz_X, std::vector< size_t > &nnz_X2)
static void	get_E_norm_and_sin_theta (symmMatrix const &X, int const noOfOccupiedOrbs, intervalType const &allEigsInterval, symmMatrix const &D_exact, ergo_real threshold, double &E_norm, double &sin_theta)
static void	output_m_vector (std::vector< double > const &v, std::string const &s, int n, std::ofstream &ff)
void	run_comparison_to_simple_purification (symmMatrix const &F_ort, int const noOfOccupiedOrbs, intervalType const &allEigsInterval, symmMatrix const &D_ort, int const globalCounter)

Typedef Documentation

typedef mat::Interval<ergo_real> intervalType

Function Documentation

static void get_E_norm_and_sin_theta ( symmMatrix const &  X, int const  noOfOccupiedOrbs, intervalType const &  allEigsInterval, symmMatrix const &  D_exact, ergo_real  threshold, double &  E_norm, double &  sin_theta  )

static

References mat::MatrixSymmetric< Treal, Tmatrix >::eucl_diff(), mat::MatrixSymmetric< Treal, Tmatrix >::simple_blockwise_frob_thresh(), and simple_purification().

Referenced by run_comparison_to_simple_purification().

static void output_m_vector ( std::vector< double > const &  v, std::string const &  s, int  n, std::ofstream &  ff  )

static

References run_comparison_to_simple_purification().

Referenced by run_comparison_to_simple_purification().

void run_comparison_to_simple_purification	(	symmMatrix const &	F_ort,
		int const	noOfOccupiedOrbs,
		intervalType const &	allEigsInterval,
		symmMatrix const &	D_ort,
		int const	globalCounter
	)

References do_output(), mat::MatrixSymmetric< Treal, Tmatrix >::eucl_diff(), get_E_norm_and_sin_theta(), Util::TimeMeter::get_start_time_wall_seconds(), Util::TimeMeter::get_wall_seconds(), LOG_AREA_DENSFROMF, LOG_CAT_INFO, output_m_vector(), and simple_purification().

Referenced by get_dens_from_fock_sparse(), and output_m_vector().

void simple_purification	(	symmMatrix const &	F_ort,
		int const	noOfOccupiedOrbs,
		intervalType const &	allEigsInterval,
		ergo_real const	threshold,
		ergo_real const	conv_crit_frob_norm_diff,
		int const	maxiter,
		symmMatrix &	X,
		int &	iter,
		std::vector< double > &	wall_seconds,
		std::vector< size_t > &	nnz_X,
		std::vector< size_t > &	nnz_X2
	)

References mat::MatrixBase< Treal, Tmatrix >::add_identity(), mat::MatrixSymmetric< Treal, Tmatrix >::frob_diff(), Util::TimeMeter::get_start_time_wall_seconds(), Util::TimeMeter::get_wall_seconds(), mat::Interval< Treal >::low(), mat::MatrixSymmetric< Treal, Tmatrix >::nnz(), mat::MatrixSymmetric< Treal, Tmatrix >::simple_blockwise_frob_thresh(), mat::MatrixBase< Treal, Tmatrix >::trace(), mat::MatrixSymmetric< Treal, Tmatrix >::transfer(), and mat::Interval< Treal >::upp().

Referenced by get_E_norm_and_sin_theta(), and run_comparison_to_simple_purification().