Optking

Files
file	atom_data.cc
	atom_data.cc : initialize static class members in atom_data.h
file	element_to_Z.h
	convert element name or symbol to atomic number
file	cart.cc
	cart class definition ; for xyz coordinate on an atom
file	cart.h
	CART class declaration for a cartesian coordinate on an atom.
file	combo_coordinates.cc
	Functions for class handling linear combinations of simple internal or cartesian coordinates.
file	combo_coordinates.h
	Class for a collection of linear combinations of simple internal or cartesian coordinates.
file	coordinates.h
	Header for coordinate classes (simple and combination).
file	cov_radii.h
file	frag.cc
	fragment (molecule) class
file	frag.h
file	frag_apply_frozen_constraints.cc
	apply constraints specified by given strings
file	frag_disp.cc
	displace fragment geometry only dq changes to values of coordinates
file	frag_natural.cc
	function in frag class to generate natural combinations. Not yet complete.
file	frag_print.cc
	FRAG member functions for printing and string definitions.
file	geom_gradients_io.cc
	functions to read and write the geometry, the gradient and the Hessian
file	stre.h
	STRE class declaration.
file	stre.h
	STRE class declaration.
file	interfrag_orient.cc
	function moves the geometry of fragment B so that the interfragment coordinates have the given values
file	IRC_data.h
file	linear_algebra.cc
	linear algebra functions which call lapack and blas are in global namespace and preceded with opt
file	mem.cc
file	mem.h
file	molecule_fragments.cc
	functions to handle fragments
file	molecule_irc_step.cc
file	molecule_linesearch_step.cc
	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.
file	molecule_print.cc
	molecule class functions for printing and string descriptions
file	molecule_read_coords.cc
	read internal coordinates from file
file	molecule_sd_step.cc
	steepest-descent step for molecule
file	oofp.cc
	oofp class
file	opt_data.cc
	OPT_DATA associated functions that do not do i/o.
file	opt_data.h
file	optking.cc
file	print.h
	header for print functions
file	set_params.cc
	set optimization parameters
file	simple_base.h
	simple internal coordinate base class
file	stre.cc
	stretch class definition
file	stre.h
	STRE class declaration.
file	tors.cc
	tors class
file	tors.h
	TORS class declaration.
file	v3d.cc
	v3d functions
file	v3d.h
	Functions for real-space vectors of length 3.

Classes
class	opt::INTCO_EXCEPT
	Exception class for problems with internal coordinates. More...
class	opt::FRAG
	A group of atoms, its geometry, and its internal coordinates. More...

Macros
#define	EXTERN

Detailed Description

Macro Definition Documentation

#define EXTERN