The architecture of VOTCA

VOTCA consists of three main libraries tools, csg and xtp. While the structure has partially historic reasons, in general the following rule of thumb holds.

  1. tools provides low level routines and in general things that are used in csg and xtp, e.g. the calculator class, which is the abstract base class for all calculators used. The most used class in csg and xtp is the Property class, which is responsible for reading and writing xml files and handles most options handling inside VOTCA. In general all things that are used in csg and xtp but are not domain related should end up in tools. Additionally tools pulls in the Eigen library which provides all Vector/Matrix/Linear algebra functionality.

  2. csg contains everything that is used for coarse-graining atomistic potentials. This includes fileparsers and writers for many molecular dynamics fileformats, from xyz to gromacs and lammps input formats. Next to the atom coordinates and velocities it also provides topology readers, which allow you to read in which atom belongs to which molecule and which interactions exist, etc… This information is then contained in the Topology class, which is also the backbone of most algorithms. Next to C++ code, csg contains a variety of additional scripts in various scripting languages.

  3. xtp contains a lot of functionality for electronic state calculation using DFT and GW-BSE and their coupling to classical environments, i.e. QM/MM. Additionally it has functionality for exciton transport simulations on molecular dynamics structures (it uses the functionality provided by csg here). Similar to csg, it contains file readers for Quantum Chemistry packages (ORCA and its own DFT implementation). In contrast to csg it is OPENMP parallelized and also uses CUDA acceleration for some parts.

Besides the 3 main folders, we also have the csg-tutorials and xtp-tutorials folder, which contain the respective tutorials.