ergo
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#include <Step.h>
Public Types | |
typedef Treal | real |
Public Member Functions | |
Step () | |
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) | |
void | propagate_homo_to_previous (Step< real > &previous) const |
void | propagate_lumo_to_previous (Step< real > &previous) const |
Public Attributes | |
int | poly |
The step just taken, 0 for x*x and 1 for 2*x-x*x. More... | |
real | alpha |
Scaling parameter just before the step just taken. More... | |
mat::Interval< real > | eig_homo |
Interval containing the HOMO eigenvalue of X. More... | |
mat::Interval< real > | eig_lumo |
Interval containing the LUMO eigenvalue of X. More... | |
mat::Interval< real > | eig_homo_orig |
Original interval. More... | |
mat::Interval< real > | eig_lumo_orig |
Original interval. More... | |
real | traceX |
real | traceX2 |
real | chosen_thresh |
real | actual_thresh |
If the matrix has been truncated, the error inflicted measured by the spectral norm. More... | |
size_t | nnzX |
size_t | nnzX2 |
double | wall_sec_thresh |
double | wall_sec_square |
double | wall_sec_XmX2norm |
double | wall_sec_total |
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inline |
void pur::Step< Treal >::propagate_homo_to_previous | ( | Step< real > & | previous | ) | const |
References pur::Step< Treal >::actual_thresh, pur::Step< Treal >::alpha, pur::Step< Treal >::eig_homo, mat::Interval< Treal >::increase(), mat::Interval< Treal >::intersect_always_non_empty(), mat::Interval< Treal >::invPuriStep(), pur::Step< Treal >::poly, and pur::Step< Treal >::propagate_lumo_to_previous().
Referenced by pur::Step< Treal >::Step().
void pur::Step< Treal >::propagate_lumo_to_previous | ( | Step< real > & | previous | ) | const |
References pur::Step< Treal >::actual_thresh, pur::Step< Treal >::alpha, pur::Step< Treal >::eig_lumo, mat::Interval< Treal >::increase(), mat::Interval< Treal >::intersect_always_non_empty(), mat::Interval< Treal >::invPuriStep(), and pur::Step< Treal >::poly.
Referenced by pur::Step< Treal >::propagate_homo_to_previous(), and pur::Step< Treal >::Step().
If the matrix has been truncated, the error inflicted measured by the spectral norm.
Otherwise it should be zero.
Referenced by pur::Step< Treal >::propagate_homo_to_previous(), and pur::Step< Treal >::propagate_lumo_to_previous().
Scaling parameter just before the step just taken.
Referenced by pur::Step< Treal >::propagate_homo_to_previous(), and pur::Step< Treal >::propagate_lumo_to_previous().
mat::Interval<real> pur::Step< Treal >::eig_homo |
Interval containing the HOMO eigenvalue of X.
Referenced by pur::Step< Treal >::propagate_homo_to_previous().
mat::Interval<real> pur::Step< Treal >::eig_homo_orig |
Original interval.
mat::Interval<real> pur::Step< Treal >::eig_lumo |
Interval containing the LUMO eigenvalue of X.
Referenced by pur::Step< Treal >::propagate_lumo_to_previous().
mat::Interval<real> pur::Step< Treal >::eig_lumo_orig |
Original interval.
size_t pur::Step< Treal >::nnzX |
size_t pur::Step< Treal >::nnzX2 |
int pur::Step< Treal >::poly |
The step just taken, 0 for x*x and 1 for 2*x-x*x.
Referenced by pur::Step< Treal >::propagate_homo_to_previous(), and pur::Step< Treal >::propagate_lumo_to_previous().
double pur::Step< Treal >::wall_sec_square |
double pur::Step< Treal >::wall_sec_thresh |
double pur::Step< Treal >::wall_sec_total |
double pur::Step< Treal >::wall_sec_XmX2norm |