42 #ifndef PURI_INFO_HEADER 43 #define PURI_INFO_HEADER 103 stopping_criterion_time(0),
108 orbital_homo_time(0),
109 orbital_lumo_time(0),
110 DX_mult_homo_time(0),
111 DX_mult_lumo_time(0),
112 homo_eig_solver_time(0),
113 lumo_eig_solver_time(0),
127 commutation_error(0),
142 stopping_criterion(0),
146 accumulated_error_subspace(0),
147 compute_eigenvectors_in_this_SCF_cycle(false),
148 homo_eigenvector_is_computed(false),
149 lumo_eigenvector_is_computed(false),
150 homo_eigenvector_is_computed_in_iter(-1),
151 lumo_eigenvector_is_computed_in_iter(-1),
152 homo_eigensolver_iter(-1),
153 lumo_eigensolver_iter(-1),
154 homo_eigensolver_time(-1),
155 lumo_eigensolver_time(-1),
160 void print_collected_info();
161 void print_collected_info_printf();
163 void get_poly_seq(std::vector<int> &norms);
164 void get_vec_frob_norms(std::vector<real> &norms);
165 void get_vec_mixed_norms(std::vector<real> &norms);
166 void get_vec_traces(std::vector<real> & traces);
168 void get_spectrum_bounds(real &lower_spectrum_bound_, real &upper_spectrum_bound_)
const;
169 void set_spectrum_bounds(
const real lower_spectrum_bound_,
const real upper_spectrum_bound_);
real accumulated_error_subspace
Definition: puri_info.h:184
real lumo_estim_low_F
Definition: puri_info.h:189
real total_time
Definition: puri_info.h:61
real lumo_bound_upp
Definition: puri_info.h:87
double ergo_real
Definition: realtype.h:69
Functionality for writing output messages to a text file.
real homo_estim_upp_F
Definition: puri_info.h:186
int estim_total_it
Definition: puri_info.h:178
real lumo_bound_low
Definition: puri_info.h:86
real homo_bound_upp
Definition: puri_info.h:85
int debug_output
Definition: puri_info.h:204
real lower_spectrum_bound
Definition: puri_info.h:207
real upper_spectrum_bound
Definition: puri_info.h:206
real total_time
Definition: puri_info.h:175
bool homo_eigenvector_is_computed
Definition: puri_info.h:192
int lumo_eigenvector_is_computed_in_iter
Definition: puri_info.h:195
int homo_eigensolver_iter
Definition: puri_info.h:196
int stopping_criterion
Definition: puri_info.h:173
real eigValLUMO
Definition: puri_info.h:201
real alpha
Definition: puri_info.h:91
real homo_bound_low
Definition: puri_info.h:84
real XmX2_mixed_norm
Definition: puri_info.h:75
double homo_eigensolver_time
Definition: puri_info.h:198
int poly
Definition: puri_info.h:78
std::vector< IterationInfo > Iterations
Definition: puri_info.h:203
real DX_mult_homo_time
Definition: puri_info.h:69
real trunc_time
Definition: puri_info.h:59
real frob_diff_time
Definition: puri_info.h:66
ergo_real real
Definition: puri_info.h:138
int total_it
Definition: puri_info.h:176
real Xsquare_time
Definition: puri_info.h:58
Definition of the main floating-point datatype used; the ergo_real type.
ergo_real real
Definition: puri_info.h:54
real NNZ_X
Definition: puri_info.h:80
real error_subspace
Definition: puri_info.h:183
PuriInfo()
Definition: puri_info.h:140
real orbital_homo_time
Definition: puri_info.h:67
real purify_time
Definition: puri_info.h:60
real commutation_error
Definition: puri_info.h:89
int method
Definition: puri_info.h:171
int it
Definition: puri_info.h:56
real constantC
Definition: puri_info.h:93
Header file with typedefs for matrix and vector types.
Definition: puri_info.h:136
real mixed_diff_time
Definition: puri_info.h:65
real eigValHOMO
Definition: puri_info.h:200
real homo_eig_solver_time
Definition: puri_info.h:71
Definition: puri_info.h:52
real lumo_eig_solver_time
Definition: puri_info.h:72
int homo_eigenvector_is_computed_in_iter
Definition: puri_info.h:194
int additional_iterations
Definition: puri_info.h:179
real XmX2_eucl
Definition: puri_info.h:76
real XmX2_fro_norm
Definition: puri_info.h:74
int converged
Definition: puri_info.h:181
bool compute_eigenvectors_in_this_SCF_cycle
Definition: puri_info.h:191
real trace_diff_time
Definition: puri_info.h:64
real order
Definition: puri_info.h:77
real NNZ_X2
Definition: puri_info.h:81
real lumo_estim_upp_F
Definition: puri_info.h:188
real eucl_diff_time
Definition: puri_info.h:63
real XmX2_trace
Definition: puri_info.h:73
IterationInfo()
Definition: puri_info.h:96
real DX_mult_lumo_time
Definition: puri_info.h:70
real gap
Definition: puri_info.h:79
real norm_F_Fprev
Definition: puri_info.h:174
double lumo_eigensolver_time
Definition: puri_info.h:199
real homo_estim_low_F
Definition: puri_info.h:187
real orbital_lumo_time
Definition: puri_info.h:68
real time_spectrum_bounds
Definition: puri_info.h:177
int lumo_eigensolver_iter
Definition: puri_info.h:197
bool lumo_eigenvector_is_computed
Definition: puri_info.h:193
real stopping_criterion_time
Definition: puri_info.h:62
real threshold_X
Definition: puri_info.h:57