Psi4
Classes | Functions
psi::findif Namespace Reference

Classes

class  VIBRATION
 

Functions

std::vector< SharedMatrixfd_geoms_1_0 (std::shared_ptr< Molecule >, Options &)
 
std::vector< SharedMatrixfd_geoms_freq_0 (std::shared_ptr< Molecule >, Options &, int irrep=-1)
 
std::vector< SharedMatrixfd_geoms_freq_1 (std::shared_ptr< Molecule >, Options &, int irrep=-1)
 
std::vector< SharedMatrixatomic_displacements (std::shared_ptr< Molecule >, Options &)
 
SharedMatrix fd_1_0 (std::shared_ptr< Molecule >, Options &, const py::list &)
 
SharedMatrix fd_freq_0 (std::shared_ptr< Molecule >, Options &, const py::list &, int irrep=-1)
 
SharedMatrix fd_freq_1 (std::shared_ptr< Molecule >, Options &, const py::list &, int irrep=-1)
 
SharedMatrix displace_atom (SharedMatrix geom, const int atom, const int coord, const int sign, const double disp_size)
 
int iE0 (std::vector< int > &Ndisp_pi, std::vector< std::vector< int >> &salcs_pi, int pts, int irrep, int ii, int jj, int disp_i, int disp_j)
 
bool ascending (const VIBRATION *vib1, const VIBRATION *vib2)
 
void print_vibrations (std::shared_ptr< Molecule > mol, std::vector< VIBRATION * > modes)
 
void save_normal_modes (std::shared_ptr< Molecule > mol, std::vector< VIBRATION * > modes)
 
void displace_cart (std::shared_ptr< Molecule > mol, SharedMatrix geom, const CdSalcList &salclist, int salc_i, int disp_factor, double disp_size)
 
void displace_cart (std::shared_ptr< Molecule > mol, SharedMatrix geom, const CdSalcList &salclist, int salc_i, int salc_j, int disp_factor_i, int disp_factor_j, double disp_size)
 
void mass_weight_columns_plus_one_half (std::shared_ptr< Molecule > mol, SharedMatrix B)
 
void mass_weight_columns_plus_one_half (SharedMatrix B)
 
template<class T >
std::string to_string (const T &t)
 

Function Documentation

bool psi::findif::ascending ( const VIBRATION *  vib1,
const VIBRATION *  vib2 
)
std::vector< SharedMatrix > psi::findif::atomic_displacements ( std::shared_ptr< Molecule >  ,
Options &   
)
void psi::findif::displace_atom ( SharedMatrix  geom,
const int  atom,
const int  coord,
const int  sign,
const double  disp_size 
)
void psi::findif::displace_cart ( std::shared_ptr< Molecule >  mol,
SharedMatrix  geom,
const CdSalcList &  salclist,
int  salc_i,
int  disp_factor,
double  disp_size 
)
void psi::findif::displace_cart ( std::shared_ptr< Molecule >  mol,
SharedMatrix  geom,
const CdSalcList &  salclist,
int  salc_i,
int  salc_j,
int  disp_factor_i,
int  disp_factor_j,
double  disp_size 
)
SharedMatrix psi::findif::fd_1_0 ( std::shared_ptr< Molecule >  ,
Options &  ,
const py::list &   
)
SharedMatrix psi::findif::fd_freq_0 ( std::shared_ptr< Molecule >  ,
Options &  ,
const py::list &  ,
int  irrep = -1 
)
SharedMatrix psi::findif::fd_freq_1 ( std::shared_ptr< Molecule >  ,
Options &  ,
const py::list &  ,
int  irrep = -1 
)
std::vector< SharedMatrix > psi::findif::fd_geoms_1_0 ( std::shared_ptr< Molecule >  ,
Options &   
)
std::vector< SharedMatrix > psi::findif::fd_geoms_freq_0 ( std::shared_ptr< Molecule >  ,
Options &  ,
int  irrep = -1 
)
std::vector< SharedMatrix > psi::findif::fd_geoms_freq_1 ( std::shared_ptr< Molecule >  ,
Options &  ,
int  irrep = -1 
)
int psi::findif::iE0 ( std::vector< int > &  Ndisp_pi,
std::vector< std::vector< int >> &  salcs_pi,
int  pts,
int  irrep,
int  ii,
int  jj,
int  disp_i,
int  disp_j 
)
void psi::findif::mass_weight_columns_plus_one_half ( SharedMatrix  B)
void psi::findif::mass_weight_columns_plus_one_half ( std::shared_ptr< Molecule >  mol,
SharedMatrix  B 
)
void psi::findif::print_vibrations ( std::shared_ptr< Molecule >  mol,
std::vector< VIBRATION * >  modes 
)
void psi::findif::save_normal_modes ( std::shared_ptr< Molecule >  mol,
std::vector< VIBRATION * >  modes 
)
template<class T >
std::string psi::findif::to_string ( const T &  t)
inline