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)

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Typedef Documentation

typedef mat::Interval<ergo_real> intervalType

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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]

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

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

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
	)

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