Psi4
Namespaces | Macros
molecule_linesearch_step.cc File Reference

Generates geometries for a line-search in internal coordinates. Currently, a static line search merely displaces against the gradient in internal coordinates generating N geometries. The other two keywords control the min and the max of the largest internal coordinate displacement. More...

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

Namespaces

 opt
 

Macros

#define EXTERN
 

Detailed Description

Generates geometries for a line-search in internal coordinates. Currently, a static line search merely displaces against the gradient in internal coordinates generating N geometries. The other two keywords control the min and the max of the largest internal coordinate displacement.

Relevant parameters: Opt_params.step_type = options.get_int("LINESEARCH_STATIC"); Opt_params.linesearch_static_N = options.get_int("LINESEARCH_STATIC_N"); Opt_params.linesearch_static_min = options.get_int("LINESEARCH_STATIC_MIN"); Opt_params.linesearch_static_max = options.get_int("LINESEARCH_STATIC_MAX");

Macro Definition Documentation

#define EXTERN