srctree(3)

NAME
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 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 for more information.

src/lib/util/keyval
    This library provides classes that read keyword/value pairs from an input file. See 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 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 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 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 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 for more information.

src/bin/scls
    This program lists the contents of files created by . See for more information.

src/bin/scpr
    This program prints objects contained in files created by . See for more information.