Psi4
optking Directory Reference

Files

file  atom_data.cc
 atom_data.cc : initialize static class members in atom_data.h
 
file  atom_data.h [code]
 
file  bend.cc
 
file  bend.h [code]
 BEND class declaration.
 
file  cart.cc
 cart class definition ; for xyz coordinate on an atom
 
file  cart.h [code]
 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 [code]
 Class for a collection of linear combinations of simple internal or cartesian coordinates.
 
file  coordinates.h [code]
 Header for coordinate classes (simple and combination).
 
file  cov_radii.h [code]
 
file  fb_frag.cc
 
file  fb_frag.h [code]
 
file  frag.cc
 fragment (molecule) class
 
file  frag.h [code]
 
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_H_guess.cc
 
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  getIntcoFileName.cc
 
file  optking/globals.h [code]
 
file  interfrag.cc
 
file  interfrag.h [code]
 
file  interfrag_orient.cc
 function moves the geometry of fragment B so that the interfragment coordinates have the given values
 
file  io.h [code]
 
file  IRC_data.h [code]
 
file  lindh_guess.cc
 
file  linear_algebra.cc
 linear algebra functions which call lapack and blas are in global namespace and preceded with opt
 
file  linear_algebra.h [code]
 
file  mem.cc
 
file  mem.h [code]
 
file  optking/molecule.cc
 
file  optking/molecule.h [code]
 
file  molecule_backstep.cc
 
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_nr_step.cc
 
file  molecule_prfo_step.cc
 
file  molecule_print.cc
 molecule class functions for printing and string descriptions
 
file  molecule_read_coords.cc
 read internal coordinates from file
 
file  molecule_rfo_step.cc
 
file  molecule_sd_step.cc
 steepest-descent step for molecule
 
file  molecule_tests.cc
 
file  oofp.cc
 oofp class
 
file  oofp.h [code]
 
file  opt_data.cc
 OPT_DATA associated functions that do not do i/o.
 
file  opt_data.h [code]
 
file  opt_data_io.cc
 
file  opt_except.h [code]
 
file  opt_params.h [code]
 
file  optking.cc
 
file  package.h [code]
 
file  src/psi4/optking/physconst.h [code]
 
file  optking/print.cc
 
file  print.h [code]
 header for print functions
 
file  set_params.cc
 set optimization parameters
 
file  simple_base.h [code]
 simple internal coordinate base class
 
file  stre.cc
 stretch class definition
 
file  stre.h [code]
 STRE class declaration.
 
file  tors.cc
 tors class
 
file  tors.h [code]
 TORS class declaration.
 
file  v3d.cc
 v3d functions
 
file  v3d.h [code]
 Functions for real-space vectors of length 3.