simple_purification.cc File Reference

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

Typedefs

typedef mat::Interval< ergo_realintervalType

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]

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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