/** \page srctree The Source Tree
- bin
- This directory mainly contains commands that
are used to help with the compilation of SC.
- lib/basis
- The Gaussian basis set data files are in this
directory.
- lib/elisp
- If you are an emacs user, some useful
modes and C++ programming style specifications can be found
here.
- lib/perl
- Perl modules that are used by the MPQC
validation suite are found here.
- src/lib/util/options
- This contains the GetLongOpt command line argument parsing facility
written by S. Manoharan, with some modifications.
- src/lib/util/ref
- This library provides memory management for objects.
See \ref ref for more information.
- src/lib/util/container
- This library provides container
classes. Some of these classes are not very efficient and it is likely
that they will be replaced by the C++ Standard Template Library (STL)
when it is supported fully by more compilers. If your C++ implementation
supports the STL you can configure with the --enable-stl option
to use STL containers in place of the containers provided by this
library.
- src/lib/util/misc
- This contains a variety of independent
classes that don't belong anywhere else. Here one can find classes to
assist with debugging, provide information about the execution
environment, help make the output prettier, maintain detailed timing
information, etc.
- src/lib/util/class
- This library provides base classes for
classes that require meta-information about the class. This
meta-information includes the class name, meta-information about the
parent class and derived classes, pointers to functions that can create
instances of the class, and so on. See \ref class
for more information.
- src/lib/util/keyval
- This library provides classes that read
keyword/value pairs from an input file. See \ref keyval
for more information.
- src/lib/util/state
- The state library provides a base class
for persistent objects and classes to read and write these objects to a
stream. See \ref state for more information.
- src/lib/util/group
- This group library provides classes to
utilize multiple processors of a parallel machine. Message passing,
distributed shared memory, and multi-threaded models are supported.
See \ref group for more information.
- src/lib/util/render
- This library provides a standard
interface to rendering packages.
- src/lib/math/linpackd
- This library contains double precision
C versions of some of the linpack routines.
- src/lib/math/scmat
- This library defines an abstract matrix
class and supplies concrete implementations of parallel replicated and
distributed matrices. See \ref scmat for more information.
- src/lib/math/optimize
- The optimize library provides classes
to perform optimizations and base classes for objects that compute a
scalar quantity as a function of several coordinates.
- src/lib/math/isosurf
- This library can be used to compute a
triangulated approximation to an isosurface.
- src/lib/math/symmetry
- The symmetry library contains classes
useful for describing point group symmetry. See \ref symmetry
for more information.
- src/lib/chemistry/molecule
- This library has classes to
describe molecules and internal molecular coordinates. A base class for
classes that map the molecular coordinates to an energy is provided to
permit the optimization of the molecular coordinates.
- src/lib/chemistry/solvent
- This code can be used to
describe solvated molecules.
- src/lib/chemistry/qc/basis
- The basis library has classes
that describe Gaussian basis sets and base classes for libraries that
compute integrals involving these functions.
- src/lib/chemistry/qc/oint3
- This library is comprised of
machine generated code that is only used by the intv3 library.
- src/lib/chemistry/qc/intv3
- The intv3 library computes
integrals involving Gaussian basis functions.
- src/lib/chemistry/qc/wfn
- The wfn library contains base
classes for classes that, given a molecule and a basis set, compute the
energy and other properties of the molecule.
- src/lib/chemistry/qc/scf
- The scf library is used to compute
self-consistent-field energies and gradients. Specializations for
Hartree-Fock theory are provided.
- src/lib/chemistry/qc/dft
- The dft library provides
implementations of density functional theory energies and gradients.
- src/lib/chemistry/qc/mbpt
- This library computes second-order
perturbation theory energies and gradients.
- src/lib/chemistry/qc/psi
- This provides an example of
interfacing MPQC to an external quantum chemistry package.
- src/bin/mpqc
- The Massively Parallel Quantum Chemistry program
is in this directory. See \ref mpqc for more information.
- src/bin/scls
- This program lists the contents of files created
by \ref state. See \ref scls for more
information.
- src/bin/scpr
- This program prints objects contained in files
created by \ref state. See \ref scpr for more
information.
*/