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 The Reference Library 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 The Described Class Library for more information.

src/lib/util/keyval

This library provides classes that read keyword/value pairs from an input file. See The KeyVal Library 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 The State Library 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 The Group Library 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 The Matrix Library 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 The Symmetry Library 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 mpqc for more information.

src/bin/scls

This program lists the contents of files created by The State Library. See scls for more information.

src/bin/scpr

This program prints objects contained in files created by The State Library. See scpr for more information.