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

typedef ergo_real PuriInfo::real

Constructor & Destructor Documentation

PuriInfo::PuriInfo ( )

inline

Member Function Documentation

void PuriInfo::get_poly_seq

(

std::vector< int > &

norms

)

References Iterations, and total_it.

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

References lower_spectrum_bound, and upper_spectrum_bound.

void PuriInfo::get_vec_frob_norms

(

std::vector< real > &

norms

)

References Iterations, and total_it.

void PuriInfo::get_vec_mixed_norms

(

std::vector< real > &

norms

)

References Iterations, and total_it.

void PuriInfo::get_vec_traces

(

std::vector< real > &

traces

)

References Iterations, and total_it.

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().

void PuriInfo::print_collected_info_printf

(

)

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

Referenced by main().

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

real PuriInfo::accumulated_error_subspace

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

int PuriInfo::additional_iterations

Referenced by print_collected_info(), and print_collected_info_printf().

bool PuriInfo::compute_eigenvectors_in_this_SCF_cycle

int PuriInfo::converged

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

int PuriInfo::debug_output

real PuriInfo::eigValHOMO

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

real PuriInfo::eigValLUMO

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

real PuriInfo::error_subspace

int PuriInfo::estim_total_it

Referenced by print_collected_info(), and print_collected_info_printf().

int PuriInfo::homo_eigensolver_iter

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

double PuriInfo::homo_eigensolver_time

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

bool PuriInfo::homo_eigenvector_is_computed

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

int PuriInfo::homo_eigenvector_is_computed_in_iter

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

real PuriInfo::homo_estim_low_F

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

real PuriInfo::homo_estim_upp_F

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

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().

real PuriInfo::lower_spectrum_bound

Referenced by get_spectrum_bounds(), and set_spectrum_bounds().

int PuriInfo::lumo_eigensolver_iter

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

double PuriInfo::lumo_eigensolver_time

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

bool PuriInfo::lumo_eigenvector_is_computed

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

int PuriInfo::lumo_eigenvector_is_computed_in_iter

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

real PuriInfo::lumo_estim_low_F

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

real PuriInfo::lumo_estim_upp_F

Referenced by GetDensFromFock::get_dens_from_fock_sparse().

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().

real PuriInfo::norm_F_Fprev

int PuriInfo::stopping_criterion

Referenced by print_collected_info(), and print_collected_info_printf().

real PuriInfo::time_spectrum_bounds

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().

real PuriInfo::total_time

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

real PuriInfo::upper_spectrum_bound

Referenced by get_spectrum_bounds(), and set_spectrum_bounds().

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

• source/densfromf/recursive_expansion/src/puri_info.h
• source/densfromf/recursive_expansion/src/puri_info.cc