Psi4
Public Member Functions | Private Attributes | List of all members
opt::OPT_DATA Class Reference

#include <opt_data.h>

Public Member Functions

 OPT_DATA (int Nintco_in, int Ncart_in)
 
 ~OPT_DATA ()
 
void write ()
 
void save_geom_energy (double *geom_in, double energy_in)
 
void save_step_info (double DE_predicted_in, double *unit_step_in, double dq_norm_in, double dq_gradient_in, double dq_hessian_in)
 
int g_iteration () const
 
double ** g_H_pointer ()
 
double g_energy () const
 
double * g_rfo_eigenvector_pointer () const
 
int Ncoord () const
 
void set_rfo_eigenvector (double *evect_in)
 
double * g_forces_pointer () const
 
double * g_dq_pointer () const
 
double g_last_energy () const
 
double g_last_DE_predicted () const
 
double g_energy (int i) const
 
double * g_forces_pointer (int i) const
 
double * g_last_forces_pointer () const
 
double * g_geom_const_pointer (int i) const
 
double * g_dq_pointer (int i) const
 
double g_dq_norm (int i) const
 
double g_last_dq_norm () const
 
double g_dq_gradient (int i) const
 
double g_last_dq_gradient () const
 
double g_dq_hessian (int i) const
 
bool previous_step_report () const
 
bool conv_check (opt::MOLECULE &) const
 
void summary () const
 
void H_update (opt::MOLECULE &mol)
 
double ** read_cartesian_H () const
 
int nsteps () const
 
void decrement_iteration ()
 
void increment_consecutive_backsteps ()
 
void reset_consecutive_backsteps ()
 
void restore_previous_consecutive_backsteps ()
 
int g_consecutive_backsteps ()
 
int g_steps_since_last_H () const
 
void reset_steps_since_last_H ()
 
void increment_steps_since_last_H ()
 
void erase_last_step ()
 
void erase_step (int i)
 
void reset_iteration_to_size ()
 
void increase_trust_radius () const
 
void decrease_trust_radius () const
 
void reset_trust_radius () const
 

Private Attributes

int Nintco
 
int Ncart
 
double ** H
 
int iteration
 
int steps_since_last_H
 
int consecutive_backsteps
 
int previous_consecutive_backsteps
 
double * rfo_eigenvector
 
std::vector< STEP_DATA * > steps
 

Constructor & Destructor Documentation

opt::OPT_DATA::OPT_DATA ( int  Nintco_in,
int  Ncart_in 
)
opt::OPT_DATA::~OPT_DATA ( )

Member Function Documentation

bool opt::OPT_DATA::conv_check ( opt::MOLECULE mol) const
void opt::OPT_DATA::decrease_trust_radius ( ) const
void opt::OPT_DATA::decrement_iteration ( )
inline
void opt::OPT_DATA::erase_last_step ( )
inline
void opt::OPT_DATA::erase_step ( int  i)
inline
int opt::OPT_DATA::g_consecutive_backsteps ( )
inline
double opt::OPT_DATA::g_dq_gradient ( int  i) const
inline
double opt::OPT_DATA::g_dq_hessian ( int  i) const
inline
double opt::OPT_DATA::g_dq_norm ( int  i) const
inline
double* opt::OPT_DATA::g_dq_pointer ( ) const
inline
double* opt::OPT_DATA::g_dq_pointer ( int  i) const
inline
double opt::OPT_DATA::g_energy ( ) const
inline
double opt::OPT_DATA::g_energy ( int  i) const
inline
double* opt::OPT_DATA::g_forces_pointer ( ) const
inline
double* opt::OPT_DATA::g_forces_pointer ( int  i) const
inline
double* opt::OPT_DATA::g_geom_const_pointer ( int  i) const
inline
double** opt::OPT_DATA::g_H_pointer ( )
inline
int opt::OPT_DATA::g_iteration ( ) const
inline
double opt::OPT_DATA::g_last_DE_predicted ( ) const
inline
double opt::OPT_DATA::g_last_dq_gradient ( ) const
inline
double opt::OPT_DATA::g_last_dq_norm ( ) const
inline
double opt::OPT_DATA::g_last_energy ( ) const
inline
double* opt::OPT_DATA::g_last_forces_pointer ( ) const
inline
double* opt::OPT_DATA::g_rfo_eigenvector_pointer ( ) const
inline
int opt::OPT_DATA::g_steps_since_last_H ( ) const
inline
void opt::OPT_DATA::H_update ( opt::MOLECULE mol)
void opt::OPT_DATA::increase_trust_radius ( ) const
void opt::OPT_DATA::increment_consecutive_backsteps ( )
inline
void opt::OPT_DATA::increment_steps_since_last_H ( )
inline
int opt::OPT_DATA::Ncoord ( ) const
inline
int opt::OPT_DATA::nsteps ( ) const
inline
bool opt::OPT_DATA::previous_step_report ( ) const
double ** opt::OPT_DATA::read_cartesian_H ( ) const
void opt::OPT_DATA::reset_consecutive_backsteps ( )
inline
void opt::OPT_DATA::reset_iteration_to_size ( )
inline
void opt::OPT_DATA::reset_steps_since_last_H ( )
inline
void opt::OPT_DATA::reset_trust_radius ( ) const
void opt::OPT_DATA::restore_previous_consecutive_backsteps ( )
inline
void opt::OPT_DATA::save_geom_energy ( double *  geom_in,
double  energy_in 
)
inline
void opt::OPT_DATA::save_step_info ( double  DE_predicted_in,
double *  unit_step_in,
double  dq_norm_in,
double  dq_gradient_in,
double  dq_hessian_in 
)
inline
void opt::OPT_DATA::set_rfo_eigenvector ( double *  evect_in)
inline
void opt::OPT_DATA::summary ( ) const
void opt::OPT_DATA::write ( )

Member Data Documentation

int opt::OPT_DATA::consecutive_backsteps
private
double** opt::OPT_DATA::H
private
int opt::OPT_DATA::iteration
private
int opt::OPT_DATA::Ncart
private
int opt::OPT_DATA::Nintco
private
int opt::OPT_DATA::previous_consecutive_backsteps
private
double* opt::OPT_DATA::rfo_eigenvector
private
std::vector<STEP_DATA *> opt::OPT_DATA::steps
private
int opt::OPT_DATA::steps_since_last_H
private

The documentation for this class was generated from the following files: