Psi4
Namespaces | Functions
fd_misc.cc File Reference
#include "psi4/findif/findif.h"
#include "psi4/physconst.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/cdsalclist.h"
#include "psi4/libmints/pointgrp.h"
#include "psi4/libmints/vector.h"
#include "psi4/libmints/writer_file_prefix.h"
#include "psi4/libpsi4util/process.h"
#include "psi4/libpsi4util/PsiOutStream.h"

Namespaces

 psi
 This is all defined in python.cc initialize.
 
 psi::findif
 

Functions

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