Psi4
Files | Classes | Macros
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