41 template<
typename Treal>
68 Step(
int const poly, real
const alpha,
77 double wall_sec_thresh,
78 double wall_sec_square,
79 double wall_sec_XmX2norm,
80 double wall_sec_total)
81 : poly(poly), alpha(alpha),
82 eig_homo(eig_homo), eig_lumo(eig_lumo),
83 eig_homo_orig(eig_homo), eig_lumo_orig(eig_lumo),
84 traceX(traceX), traceX2(traceX2),
85 chosen_thresh(chosen_thresh),
86 actual_thresh(actual_thresh),
87 nnzX(nnzX), nnzX2(nnzX2),
88 wall_sec_thresh(wall_sec_thresh),
89 wall_sec_square(wall_sec_square),
90 wall_sec_XmX2norm(wall_sec_XmX2norm),
91 wall_sec_total(wall_sec_total) {}
97 template<
typename Treal>
107 template<
typename Treal>
real traceX
Definition: Step.h:53
Treal real
Definition: Step.h:43
mat::Interval< real > eig_homo
Interval containing the HOMO eigenvalue of X.
Definition: Step.h:47
Step()
Definition: Step.h:67
int poly
The step just taken, 0 for x*x and 1 for 2*x-x*x.
Definition: Step.h:45
void propagate_homo_to_previous(Step< real > &previous) const
Definition: Step.h:99
size_t nnzX
Definition: Step.h:61
double wall_sec_square
Definition: Step.h:64
real traceX2
Definition: Step.h:54
void increase(Treal const value)
Increases interval with value in both directions.
Definition: Interval.h:131
double wall_sec_thresh
Definition: Step.h:63
void propagate_lumo_to_previous(Step< real > &previous) const
Definition: Step.h:109
double wall_sec_XmX2norm
Definition: Step.h:65
void invPuriStep(int poly)
Definition: Interval.h:269
double wall_sec_total
Definition: Step.h:66
mat::Interval< real > eig_lumo
Interval containing the LUMO eigenvalue of X.
Definition: Step.h:49
real chosen_thresh
Definition: Step.h:55
mat::Interval< real > eig_homo_orig
Original interval.
Definition: Step.h:51
size_t nnzX2
Definition: Step.h:62
mat::Interval< real > eig_lumo_orig
Original interval.
Definition: Step.h:52
real actual_thresh
If the matrix has been truncated, the error inflicted measured by the spectral norm.
Definition: Step.h:56
void intersect_always_non_empty(Interval const &other)
Definition: Interval.h:78
real alpha
Scaling parameter just before the step just taken.
Definition: Step.h:46
Step(int const poly, real const alpha, mat::Interval< real > eig_homo, mat::Interval< real > eig_lumo, real traceX, real traceX2, real chosen_thresh, real actual_thresh, size_t nnzX, size_t nnzX2, double wall_sec_thresh, double wall_sec_square, double wall_sec_XmX2norm, double wall_sec_total)
Definition: Step.h:68
Definition: Purification_scaled.h:44