#include <opt_data.h>
opt::OPT_DATA::OPT_DATA |
( |
int |
Nintco_in, |
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int |
Ncart_in |
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) |
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opt::OPT_DATA::~OPT_DATA |
( |
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void opt::OPT_DATA::decrease_trust_radius |
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void |
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const |
void opt::OPT_DATA::decrement_iteration |
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void |
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inline |
void opt::OPT_DATA::erase_last_step |
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void |
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inline |
void opt::OPT_DATA::erase_step |
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int |
i | ) |
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inline |
int opt::OPT_DATA::g_consecutive_backsteps |
( |
void |
| ) |
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inline |
double opt::OPT_DATA::g_dq_gradient |
( |
int |
i | ) |
const |
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inline |
double opt::OPT_DATA::g_dq_hessian |
( |
int |
i | ) |
const |
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inline |
double opt::OPT_DATA::g_dq_norm |
( |
int |
i | ) |
const |
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inline |
double* opt::OPT_DATA::g_dq_pointer |
( |
void |
| ) |
const |
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inline |
double* opt::OPT_DATA::g_dq_pointer |
( |
int |
i | ) |
const |
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inline |
double opt::OPT_DATA::g_energy |
( |
void |
| ) |
const |
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inline |
double opt::OPT_DATA::g_energy |
( |
int |
i | ) |
const |
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inline |
double* opt::OPT_DATA::g_forces_pointer |
( |
void |
| ) |
const |
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inline |
double* opt::OPT_DATA::g_forces_pointer |
( |
int |
i | ) |
const |
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inline |
double* opt::OPT_DATA::g_geom_const_pointer |
( |
int |
i | ) |
const |
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inline |
double** opt::OPT_DATA::g_H_pointer |
( |
void |
| ) |
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inline |
int opt::OPT_DATA::g_iteration |
( |
void |
| ) |
const |
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inline |
double opt::OPT_DATA::g_last_DE_predicted |
( |
void |
| ) |
const |
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inline |
double opt::OPT_DATA::g_last_dq_gradient |
( |
void |
| ) |
const |
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inline |
double opt::OPT_DATA::g_last_dq_norm |
( |
void |
| ) |
const |
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inline |
double opt::OPT_DATA::g_last_energy |
( |
void |
| ) |
const |
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inline |
double* opt::OPT_DATA::g_last_forces_pointer |
( |
void |
| ) |
const |
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inline |
double* opt::OPT_DATA::g_rfo_eigenvector_pointer |
( |
void |
| ) |
const |
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inline |
int opt::OPT_DATA::g_steps_since_last_H |
( |
void |
| ) |
const |
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inline |
void opt::OPT_DATA::increase_trust_radius |
( |
void |
| ) |
const |
void opt::OPT_DATA::increment_consecutive_backsteps |
( |
void |
| ) |
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inline |
void opt::OPT_DATA::increment_steps_since_last_H |
( |
void |
| ) |
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inline |
int opt::OPT_DATA::Ncoord |
( |
void |
| ) |
const |
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inline |
int opt::OPT_DATA::nsteps |
( |
void |
| ) |
const |
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inline |
bool opt::OPT_DATA::previous_step_report |
( |
void |
| ) |
const |
double ** opt::OPT_DATA::read_cartesian_H |
( |
void |
| ) |
const |
void opt::OPT_DATA::reset_consecutive_backsteps |
( |
void |
| ) |
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inline |
void opt::OPT_DATA::reset_iteration_to_size |
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void |
| ) |
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inline |
void opt::OPT_DATA::reset_steps_since_last_H |
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void |
| ) |
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inline |
void opt::OPT_DATA::reset_trust_radius |
( |
void |
| ) |
const |
void opt::OPT_DATA::restore_previous_consecutive_backsteps |
( |
void |
| ) |
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inline |
void opt::OPT_DATA::save_geom_energy |
( |
double * |
geom_in, |
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double |
energy_in |
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) |
| |
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inline |
void opt::OPT_DATA::save_step_info |
( |
double |
DE_predicted_in, |
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double * |
unit_step_in, |
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double |
dq_norm_in, |
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double |
dq_gradient_in, |
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double |
dq_hessian_in |
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) |
| |
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inline |
void opt::OPT_DATA::set_rfo_eigenvector |
( |
double * |
evect_in | ) |
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inline |
void opt::OPT_DATA::summary |
( |
void |
| ) |
const |
void opt::OPT_DATA::write |
( |
void |
| ) |
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int opt::OPT_DATA::consecutive_backsteps |
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private |
double** opt::OPT_DATA::H |
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private |
int opt::OPT_DATA::iteration |
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private |
int opt::OPT_DATA::Nintco |
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private |
int opt::OPT_DATA::previous_consecutive_backsteps |
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private |
double* opt::OPT_DATA::rfo_eigenvector |
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private |
std::vector<STEP_DATA *> opt::OPT_DATA::steps |
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private |
int opt::OPT_DATA::steps_since_last_H |
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private |
The documentation for this class was generated from the following files: