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

#include <opt_data.h>

Public Member Functions

 STEP_DATA (int Nintco, int Ncart)
 
 ~STEP_DATA ()
 
void save_geom_energy (double *geom_in, double energy_in, int Ncart)
 
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 Nintco)
 
void write (int istep, int Nintco, int Ncart)
 
void read (int istep, int Nintco, int Ncart)
 
double * g_forces_pointer (void) const
 
double * g_geom_const_pointer (void) const
 
double * g_dq_pointer (void) const
 
double g_energy (void) const
 
double g_DE_predicted (void) const
 
double g_dq_norm (void) const
 
double g_dq_gradient (void) const
 
double g_dq_hessian (void) const
 

Private Attributes

double * f_q
 
double * geom
 
double energy
 
double DE_predicted
 
double * unit_step
 
double dq_norm
 
double dq_gradient
 
double dq_hessian
 
double * dq
 

Constructor & Destructor Documentation

opt::STEP_DATA::STEP_DATA ( int  Nintco,
int  Ncart 
)
opt::STEP_DATA::~STEP_DATA ( )

Member Function Documentation

double opt::STEP_DATA::g_DE_predicted ( void  ) const
inline
double opt::STEP_DATA::g_dq_gradient ( void  ) const
inline
double opt::STEP_DATA::g_dq_hessian ( void  ) const
inline
double opt::STEP_DATA::g_dq_norm ( void  ) const
inline
double* opt::STEP_DATA::g_dq_pointer ( void  ) const
inline
double opt::STEP_DATA::g_energy ( void  ) const
inline
double* opt::STEP_DATA::g_forces_pointer ( void  ) const
inline
double* opt::STEP_DATA::g_geom_const_pointer ( void  ) const
inline
void opt::STEP_DATA::read ( int  istep,
int  Nintco,
int  Ncart 
)
void opt::STEP_DATA::save_geom_energy ( double *  geom_in,
double  energy_in,
int  Ncart 
)
void opt::STEP_DATA::save_step_info ( double  DE_predicted_in,
double *  unit_step_in,
double  dq_norm_in,
double  dq_gradient_in,
double  dq_hessian_in,
int  Nintco 
)
void opt::STEP_DATA::write ( int  istep,
int  Nintco,
int  Ncart 
)

Member Data Documentation

double opt::STEP_DATA::DE_predicted
private
double* opt::STEP_DATA::dq
private
double opt::STEP_DATA::dq_gradient
private
double opt::STEP_DATA::dq_hessian
private
double opt::STEP_DATA::dq_norm
private
double opt::STEP_DATA::energy
private
double* opt::STEP_DATA::f_q
private
double* opt::STEP_DATA::geom
private
double* opt::STEP_DATA::unit_step
private

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