Psi4
Classes | Namespaces | Functions
findif.h File Reference
#include <sstream>
#include <vector>
#include "psi4/psi4-dec.h"
#include "psi4/libciomr/libciomr.h"
#include "psi4/libqt/qt.h"

Go to the source code of this file.

Classes

class  psi::findif::VIBRATION
 

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 
 psi::findif
 

Functions

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)
 
std::vector< SharedMatrix > psi::findif::atomic_displacements (std::shared_ptr< Molecule >, Options &)
 
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)
 
void psi::findif::print_vibrations (std::shared_ptr< Molecule > mol, std::vector< VIBRATION * > modes)
 
bool psi::findif::ascending (const VIBRATION *vib1, const VIBRATION *vib2)
 
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)
 
void psi::findif::mass_weight_columns_plus_one_half (SharedMatrix B)
 
SharedMatrix psi::findif::displace_atom (SharedMatrix geom, const int atom, const int coord, const int sign, const double disp_size)
 
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)