Psi4
Namespaces | Macros | Functions
molecule_irc_step.cc File Reference
#include "molecule.h"
#include <iostream>
#include <sstream>
#include "linear_algebra.h"
#include "atom_data.h"
#include "psi4/optking/physconst.h"
#include "IRC_data.h"
#include "print.h"
#include "globals.h"
#include <cmath>

Namespaces

 opt
 

Macros

#define EXTERN
 

Functions

double opt::step_N_factor (double **G, double *g, int Nintco)
 
double * opt::lowest_evector (double **H, int Nintco)
 
void opt::GS_interpolation (double *p, double *p_0, double *g, double *g_0, int dim)
 
void opt::interpolation (double *p, double *p_0, double *g, double *g_0, int dim)
 
double opt::lag_function (double l, double *f, double *h, double *p, double *g, int dim, double s)
 
double opt::DE_nr_energy (double step, double grad, double hess)
 

Detailed Description

Schlegel (1990) Reaction Path Following Algorithm

Macro Definition Documentation

#define EXTERN