Psi4
Public Member Functions | Private Attributes | Friends | List of all members
psi::findif::VIBRATION Class Reference

#include <findif.h>

Public Member Functions

double get_km ()
 
double get_cm ()
 
double get_lx (int i)
 
 VIBRATION (int irrep_in, double km_in, double *lx_in)
 
 ~VIBRATION ()
 

Private Attributes

int irrep
 
double km
 
double * lx
 
double cm
 

Friends

PsiReturnType fd_freq_0 (Options &options, const py::list &energies, int irrep)
 
PsiReturnType fd_freq_1 (Options &options, const py::list &gradients, int irrep)
 
bool ascending (const VIBRATION *, const VIBRATION *)
 
void print_vibrations (std::shared_ptr< Molecule > mol, std::vector< VIBRATION * > modes)
 

Constructor & Destructor Documentation

psi::findif::VIBRATION::VIBRATION ( int  irrep_in,
double  km_in,
double *  lx_in 
)
inline
psi::findif::VIBRATION::~VIBRATION ( )
inline

Member Function Documentation

double psi::findif::VIBRATION::get_cm ( )
inline
double psi::findif::VIBRATION::get_km ( )
inline
double psi::findif::VIBRATION::get_lx ( int  i)
inline

Friends And Related Function Documentation

bool ascending ( const VIBRATION ,
const VIBRATION  
)
friend
PsiReturnType fd_freq_0 ( Options options,
const py::list &  energies,
int  irrep 
)
friend
PsiReturnType fd_freq_1 ( Options options,
const py::list &  gradients,
int  irrep 
)
friend
void print_vibrations ( std::shared_ptr< Molecule mol,
std::vector< VIBRATION * >  modes 
)
friend

Member Data Documentation

double psi::findif::VIBRATION::cm
private
int psi::findif::VIBRATION::irrep
private
double psi::findif::VIBRATION::km
private
double* psi::findif::VIBRATION::lx
private

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