bin This directory mainly contains commands that are used to help with the compilation of MPQC.
cmake This directory contains files related to the CMake build system.
doc This directory contains the files related to building the MPQC programming documentation and development samples.
src/mpqc/util/external/madworld This contains additional functionality related to the MADWorld parallel runtime.
src/mpqc/util/external/c++ This directory contains additional functionality related to the C++ programming language, e.g. functionality that was added in more recent standards than the currently used.
src/mpqc/util/keyval This directory contains classes that read keyword/value pairs from an input file. See The KeyVal Library for more information.
src/mpqc/util/meta This directory contains template metaprogramming functionality.
src/mpqc/util/misc This directory contains a variety of independent classes and functions 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, etc.
src/mpqc/util/options This contains the GetLongOpt command line argument parsing facility written by S. Manoharan, with some modifications.
src/mpqc/math/function This directory contains function interface and various numerical solvers.
src/mpqc/math/clustering This directory contains clustering facilities (e.g. k-means).
src/mpqc/math/external/eigen This directory contains additional functionality related to the Eigen matrix algebra library.
src/mpqc/math/external/tiledarray This directory contains additional functionality related to the TiledArray parallel tensor framework.
src/mpqc/math/linalg This directory contains various linear algebra functionality.
src/mpqc/math/tensor/clr This directory contains the tile algebra needed to implement the Clustered Low-Rank tensor format.
src/mpqc/chemistry/molecule This directory contains classes to describe molecules and unit cells.
src/mpqc/chemistry/units This directory contains the Units conversion facilities. See The Units Library for more information.
src/mpqc/chemistry/qc This directory contains the electronic structure (i.e., Quantum Chemistry) functionality.
src/mpqc/chemistry/qc/wfn This directory contains the representation-independent core wave function functionality.
src/mpqc/chemistry/qc/properties This directory contains the properties computable with wave functions.
src/mpqc/chemistry/qc/cc This directory contains the representation-independent coupled-cluster functionality, e.g. the specialization of the DIIS solver.
src/mpqc/chemistry/qc/lcao This directory contains the electronic structure functionality using the LCAO (Linear Combination of Atomic Orbitals) numerical representation.
src/mpqc/chemistry/qc/lcao/basis The directory contains classes that describe atomic (Gaussian) basis sets.
src/mpqc/chemistry/qc/lcao/integrals This directory contains the classes for computing operators in Gaussian atomic orbital (AO) basis, as well as registries of operators in AO and LCAO bases.
src/mpqc/chemistry/qc/lcao/expression This directory contains the LCAO-specific Domain-Specific Language (DSL) functionality.
src/mpqc/chemistry/qc/lcao/wfn This directory contains the base classes for all LCAO wave function classes.
src/mpqc/chemistry/qc/lcao/scf This directory contains the LCAO solvers for the (one-particle) Self-Consistent Field problems.
src/mpqc/chemistry/qc/lcao/mbpt This directory contains many-body perturbation theory LCAO solvers.
src/mpqc/chemistry/qc/lcao/cc This directory contains coupled-cluster LCAO solvers.
src/mpqc/chemistry/qc/lcao/f12 This directory contains the LCAO explicitly-correlated (F12) methods.
src/bin/mpqc The Massively Parallel Quantum Chemistry program is in this directory. See mpqc for more information.