ergo
Public Types | Public Member Functions | Public Attributes | List of all members
PuriInfo Class Reference

#include <puri_info.h>

Public Types

typedef ergo_real real
 

Public Member Functions

 PuriInfo ()
 
void print_collected_info ()
 
void print_collected_info_printf ()
 
void get_poly_seq (std::vector< int > &norms)
 
void get_vec_frob_norms (std::vector< real > &norms)
 
void get_vec_mixed_norms (std::vector< real > &norms)
 
void get_vec_traces (std::vector< real > &traces)
 
void get_spectrum_bounds (real &lower_spectrum_bound_, real &upper_spectrum_bound_) const
 
void set_spectrum_bounds (const real lower_spectrum_bound_, const real upper_spectrum_bound_)
 

Public Attributes

int method
 
int stopping_criterion
 
real norm_F_Fprev
 
real total_time
 
int total_it
 
real time_spectrum_bounds
 
int estim_total_it
 
int additional_iterations
 
int converged
 
real error_subspace
 
real accumulated_error_subspace
 
real homo_estim_upp_F
 
real homo_estim_low_F
 
real lumo_estim_upp_F
 
real lumo_estim_low_F
 
bool compute_eigenvectors_in_this_SCF_cycle
 
bool homo_eigenvector_is_computed
 
bool lumo_eigenvector_is_computed
 
int homo_eigenvector_is_computed_in_iter
 
int lumo_eigenvector_is_computed_in_iter
 
int homo_eigensolver_iter
 
int lumo_eigensolver_iter
 
double homo_eigensolver_time
 
double lumo_eigensolver_time
 
real eigValHOMO
 
real eigValLUMO
 
std::vector< IterationInfo > Iterations
 
int debug_output
 
real upper_spectrum_bound
 
real lower_spectrum_bound
 

Member Typedef Documentation

◆ real

typedef ergo_real PuriInfo::real

Constructor & Destructor Documentation

◆ PuriInfo()

PuriInfo::PuriInfo ( )
inline

Member Function Documentation

◆ get_poly_seq()

void PuriInfo::get_poly_seq ( std::vector< int > &  norms)

References Iterations, and total_it.

◆ get_spectrum_bounds()

void PuriInfo::get_spectrum_bounds ( real &  lower_spectrum_bound_,
real &  upper_spectrum_bound_ 
) const

References lower_spectrum_bound, and upper_spectrum_bound.

◆ get_vec_frob_norms()

void PuriInfo::get_vec_frob_norms ( std::vector< real > &  norms)

References Iterations, and total_it.

◆ get_vec_mixed_norms()

void PuriInfo::get_vec_mixed_norms ( std::vector< real > &  norms)

References Iterations, and total_it.

◆ get_vec_traces()

void PuriInfo::get_vec_traces ( std::vector< real > &  traces)

References Iterations, and total_it.

◆ print_collected_info()

void PuriInfo::print_collected_info ( )

References additional_iterations, do_output(), estim_total_it, Iterations, LOG_AREA_DENSFROMF, LOG_CAT_INFO, method, stopping_criterion, total_it, and total_time.

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ print_collected_info_printf()

void PuriInfo::print_collected_info_printf ( )

References additional_iterations, estim_total_it, Iterations, method, stopping_criterion, total_it, and total_time.

Referenced by main().

◆ set_spectrum_bounds()

void PuriInfo::set_spectrum_bounds ( const real  lower_spectrum_bound_,
const real  upper_spectrum_bound_ 
)

References lower_spectrum_bound, and upper_spectrum_bound.

Member Data Documentation

◆ accumulated_error_subspace

real PuriInfo::accumulated_error_subspace

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ additional_iterations

int PuriInfo::additional_iterations

Referenced by print_collected_info(), and print_collected_info_printf().

◆ compute_eigenvectors_in_this_SCF_cycle

bool PuriInfo::compute_eigenvectors_in_this_SCF_cycle

◆ converged

int PuriInfo::converged

Referenced by GetDensFromFock::get_dens_from_fock_sparse(), and main().

◆ debug_output

int PuriInfo::debug_output

◆ eigValHOMO

real PuriInfo::eigValHOMO

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ eigValLUMO

real PuriInfo::eigValLUMO

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ error_subspace

real PuriInfo::error_subspace

◆ estim_total_it

int PuriInfo::estim_total_it

Referenced by print_collected_info(), and print_collected_info_printf().

◆ homo_eigensolver_iter

int PuriInfo::homo_eigensolver_iter

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ homo_eigensolver_time

double PuriInfo::homo_eigensolver_time

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ homo_eigenvector_is_computed

bool PuriInfo::homo_eigenvector_is_computed

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ homo_eigenvector_is_computed_in_iter

int PuriInfo::homo_eigenvector_is_computed_in_iter

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ homo_estim_low_F

real PuriInfo::homo_estim_low_F

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ homo_estim_upp_F

real PuriInfo::homo_estim_upp_F

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ Iterations

std::vector<IterationInfo> PuriInfo::Iterations

Referenced by get_poly_seq(), get_vec_frob_norms(), get_vec_mixed_norms(), get_vec_traces(), print_collected_info(), and print_collected_info_printf().

◆ lower_spectrum_bound

real PuriInfo::lower_spectrum_bound

Referenced by get_spectrum_bounds(), and set_spectrum_bounds().

◆ lumo_eigensolver_iter

int PuriInfo::lumo_eigensolver_iter

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ lumo_eigensolver_time

double PuriInfo::lumo_eigensolver_time

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ lumo_eigenvector_is_computed

bool PuriInfo::lumo_eigenvector_is_computed

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ lumo_eigenvector_is_computed_in_iter

int PuriInfo::lumo_eigenvector_is_computed_in_iter

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ lumo_estim_low_F

real PuriInfo::lumo_estim_low_F

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ lumo_estim_upp_F

real PuriInfo::lumo_estim_upp_F

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

◆ method

int PuriInfo::method

Referenced by print_collected_info(), print_collected_info_printf(), Purification_sp2< MatrixType >::set_init_params(), and Purification_sp2acc< MatrixType >::set_init_params().

◆ norm_F_Fprev

real PuriInfo::norm_F_Fprev

◆ stopping_criterion

int PuriInfo::stopping_criterion

Referenced by print_collected_info(), and print_collected_info_printf().

◆ time_spectrum_bounds

real PuriInfo::time_spectrum_bounds

◆ total_it

int PuriInfo::total_it

Referenced by GetDensFromFock::get_dens_from_fock_sparse(), get_poly_seq(), get_vec_frob_norms(), get_vec_mixed_norms(), get_vec_traces(), print_collected_info(), and print_collected_info_printf().

◆ total_time

real PuriInfo::total_time

Referenced by GetDensFromFock::get_dens_from_fock_sparse(), print_collected_info(), and print_collected_info_printf().

◆ upper_spectrum_bound

real PuriInfo::upper_spectrum_bound

Referenced by get_spectrum_bounds(), and set_spectrum_bounds().

The documentation for this class was generated from the following files: