Psi4
Namespaces | Macros | Functions
molecule_sd_step.cc File Reference

steepest-descent step for molecule More...

#include "molecule.h"
#include <iostream>
#include <sstream>
#include "linear_algebra.h"
#include "atom_data.h"
#include "psi4/optking/physconst.h"
#include "psi4/psi4-dec.h"
#include "print.h"
#include "globals.h"
#include <cmath>

Namespaces

 opt
 

Macros

#define EXTERN
 

Functions

double opt::DE_quadratic_energy (double step, double grad, double hess)
 

Detailed Description

steepest-descent step for molecule

Macro Definition Documentation

#define EXTERN