ergo
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#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 mat::Interval<ergo_real> intervalType |
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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().