#include <opt_data.h>

Public Member Functions
	OPT_DATA (int Nintco_in, int Ncart_in)

	~OPT_DATA ()

void	write (void)

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 (void) const

double **	g_H_pointer (void)

double	g_energy (void) const

double *	g_rfo_eigenvector_pointer (void) const

int	Ncoord (void) const

void	set_rfo_eigenvector (double *evect_in)

double *	g_forces_pointer (void) const

double *	g_dq_pointer (void) const

double	g_last_energy (void) const

double	g_last_DE_predicted (void) const

double	g_energy (int i) const

double *	g_forces_pointer (int i) const

double *	g_last_forces_pointer (void) 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 (void) const

double	g_dq_gradient (int i) const

double	g_last_dq_gradient (void) const

double	g_dq_hessian (int i) const

bool	previous_step_report () const

bool	conv_check (opt::MOLECULE &) const

void	summary (void) const

void	H_update (opt::MOLECULE &mol)

double **	read_cartesian_H (void) const

int	nsteps (void) const

void	decrement_iteration (void)

void	increment_consecutive_backsteps (void)

void	reset_consecutive_backsteps (void)

void	restore_previous_consecutive_backsteps (void)

int	g_consecutive_backsteps (void)

int	g_steps_since_last_H (void) const

void	reset_steps_since_last_H (void)

void	increment_steps_since_last_H (void)

void	erase_last_step (void)

void	erase_step (int i)

void	reset_iteration_to_size (void)

void	increase_trust_radius (void) const

void	decrease_trust_radius (void) const

void	reset_trust_radius (void) 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 ( void ) const

void opt::OPT_DATA::decrement_iteration ( void )

inline

void opt::OPT_DATA::erase_last_step ( void )

inline

void opt::OPT_DATA::erase_step ( int i )

inline

int opt::OPT_DATA::g_consecutive_backsteps ( void )

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 ( void ) const

inline

double* opt::OPT_DATA::g_dq_pointer ( int i ) const

inline

double opt::OPT_DATA::g_energy ( void ) const

inline

double opt::OPT_DATA::g_energy ( int i ) const

inline

double* opt::OPT_DATA::g_forces_pointer ( void ) 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 ( void )

inline

int opt::OPT_DATA::g_iteration ( void ) const

inline

double opt::OPT_DATA::g_last_DE_predicted ( void ) const

inline

double opt::OPT_DATA::g_last_dq_gradient ( void ) const

inline

double opt::OPT_DATA::g_last_dq_norm ( void ) const

inline

double opt::OPT_DATA::g_last_energy ( void ) const

inline

double* opt::OPT_DATA::g_last_forces_pointer ( void ) const

inline

double* opt::OPT_DATA::g_rfo_eigenvector_pointer ( void ) const

inline

int opt::OPT_DATA::g_steps_since_last_H ( void ) const

inline

void opt::OPT_DATA::H_update ( opt::MOLECULE & mol )

void opt::OPT_DATA::increase_trust_radius ( void ) const

void opt::OPT_DATA::increment_consecutive_backsteps ( void )

inline

void opt::OPT_DATA::increment_steps_since_last_H ( void )

inline

int opt::OPT_DATA::Ncoord ( void ) const

inline

int opt::OPT_DATA::nsteps ( void ) const

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 )

inline

void opt::OPT_DATA::reset_iteration_to_size ( void )

inline

void opt::OPT_DATA::reset_steps_since_last_H ( void )

inline

void opt::OPT_DATA::reset_trust_radius ( void ) const

void opt::OPT_DATA::restore_previous_consecutive_backsteps ( void )

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 ( void ) const

void opt::OPT_DATA::write ( void )

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:

Public Member Functions

Private Attributes

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation