42#ifndef PURI_INFO_HEADER
43#define PURI_INFO_HEADER
Definition: puri_info.h:52
real homo_bound_upp
Definition: puri_info.h:88
real threshold_X
Definition: puri_info.h:57
real lumo_bound_upp
Definition: puri_info.h:90
double mixed_diff_time
Definition: puri_info.h:65
double nnz_time
Definition: puri_info.h:67
real XmX2_eucl
Definition: puri_info.h:79
double trunc_time
Definition: puri_info.h:59
double Xsquare_time
Definition: puri_info.h:58
double DX_mult_lumo_time
Definition: puri_info.h:72
double lumo_eig_solver_time
Definition: puri_info.h:74
real gap
Definition: puri_info.h:82
real order
Definition: puri_info.h:80
real NNZ_X2
Definition: puri_info.h:84
double DX_mult_homo_time
Definition: puri_info.h:71
int poly
Definition: puri_info.h:81
real homo_bound_low
Definition: puri_info.h:87
real constantC
Definition: puri_info.h:96
int it
Definition: puri_info.h:56
double frob_diff_time
Definition: puri_info.h:66
real lumo_bound_low
Definition: puri_info.h:89
double trace_diff_time
Definition: puri_info.h:64
double purify_time
Definition: puri_info.h:60
real XmX2_infty_norm
Definition: puri_info.h:77
ergo_real real
Definition: puri_info.h:54
double inf_diff_time
Definition: puri_info.h:68
real XmX2_fro_norm
Definition: puri_info.h:76
double orbital_homo_time
Definition: puri_info.h:69
IterationInfo()
Definition: puri_info.h:99
double total_time
Definition: puri_info.h:61
double homo_eig_solver_time
Definition: puri_info.h:73
double orbital_lumo_time
Definition: puri_info.h:70
real XmX2_mixed_norm
Definition: puri_info.h:78
real NNZ_X
Definition: puri_info.h:83
real XmX2_trace
Definition: puri_info.h:75
double eucl_diff_time
Definition: puri_info.h:63
double stopping_criterion_time
Definition: puri_info.h:62
real commutation_error
Definition: puri_info.h:92
real alpha
Definition: puri_info.h:94
Definition: puri_info.h:141
real get_total_Xtrunc_time()
Definition: puri_info.cc:56
real get_total_mixed_diff_time()
Definition: puri_info.cc:87
real time_spectrum_bounds
Definition: puri_info.h:195
real homo_estim_low_F
Definition: puri_info.h:207
real norm_F_Fprev
Definition: puri_info.h:192
int lumo_eigensolver_iter
Definition: puri_info.h:217
void print_collected_info()
Definition: puri_info.cc:187
real lumo_estim_upp_F
Definition: puri_info.h:208
void get_vec_mixed_norms(std::vector< real > &norms)
Definition: puri_info.cc:155
int additional_iterations
Definition: puri_info.h:197
real accumulated_error_subspace
Definition: puri_info.h:202
void get_vec_infty_norms(std::vector< real > &norms)
Definition: puri_info.cc:146
int method
Definition: puri_info.h:189
ergo_real real
Definition: puri_info.h:143
real eigValHOMO
Definition: puri_info.h:220
real homo_estim_upp_F
Definition: puri_info.h:206
real get_total_nnz_time()
Definition: puri_info.cc:64
int homo_eigenvector_is_computed_in_iter
Definition: puri_info.h:214
double lumo_eigensolver_time
Definition: puri_info.h:219
double homo_eigensolver_time
Definition: puri_info.h:218
void get_spectrum_bounds(real &lower_spectrum_bound_, real &upper_spectrum_bound_) const
Definition: puri_info.cc:175
real get_total_stopping_criterion_time()
Definition: puri_info.cc:102
real get_total_purify_time()
Definition: puri_info.cc:118
int lumo_eigenvector_is_computed_in_iter
Definition: puri_info.h:215
real error_subspace
Definition: puri_info.h:201
bool homo_eigenvector_is_computed
Definition: puri_info.h:212
real accumulated_time_calls_for_eigenvec_functions
Definition: puri_info.h:204
void print_collected_info_printf()
Definition: puri_info.cc:269
int estim_total_it
Definition: puri_info.h:196
PuriInfo()
Definition: puri_info.h:145
real get_total_trace_diff_time()
Definition: puri_info.cc:110
void get_vec_frob_norms(std::vector< real > &norms)
Definition: puri_info.cc:137
int debug_output
Definition: puri_info.h:224
real get_total_Xsquare_time()
Definition: puri_info.cc:48
bool compute_eigenvectors_in_this_SCF_cycle
Definition: puri_info.h:211
void get_vec_traces(std::vector< real > &traces)
Definition: puri_info.cc:165
real lower_spectrum_bound
Definition: puri_info.h:227
std::vector< IterationInfo > Iterations
Definition: puri_info.h:223
void get_poly_seq(std::vector< int > &norms)
Definition: puri_info.cc:128
int total_it
Definition: puri_info.h:194
int converged
Definition: puri_info.h:199
real get_total_frob_diff_time()
Definition: puri_info.cc:94
int stopping_criterion
Definition: puri_info.h:191
real upper_spectrum_bound
Definition: puri_info.h:226
bool lumo_eigenvector_is_computed
Definition: puri_info.h:213
real get_total_eucl_diff_time()
Definition: puri_info.cc:80
int homo_eigensolver_iter
Definition: puri_info.h:216
real total_time
Definition: puri_info.h:193
void set_spectrum_bounds(const real lower_spectrum_bound_, const real upper_spectrum_bound_)
Definition: puri_info.cc:181
real lumo_estim_low_F
Definition: puri_info.h:209
real eigValLUMO
Definition: puri_info.h:221
real get_total_inf_diff_time()
Definition: puri_info.cc:73
ergo_real real
Definition: test.cc:46
Header file with typedefs for matrix and vector types.
Functionality for writing output messages to a text file.
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition: realtype.h:69