Dr. Ch. Freysoldt (Max-Planck-Institut für Eisenforschung, Düsseldorf)
Thursday, September 21, 2017 - 14:00
Weierstraß-Institut
Mohrenstr. 39, 10117 Berlin, Erhard-Schmidt-Hörsaal, Erdgeschoss
Seminar Numerische Mathematik
<Vortrag findet nicht statt
SPHInX is a C++ class library for computer simulations in material science, with a focus on electronic-structure theory. Our aim is to provide a framework that is on one hand enables physicists to implement easily new algorithms, and on the other hand makes use of developments in computer hardware and software design principles to achieve efficiency.
I will give an overview over the hierarchy of available classes, and exemplify how mathematical and physical concepts are mapped onto C++ classes. I will then demonstrate the mutual benefit of concept and algorithm evolution. Last, some seemingly minor features of the SPHInX package will be highlighted, such as debugging checks, clocks, file parsing, or command line options, that proved to be immensely productive in daily work.
submitted by lawrenz (marion.lawrenz@wias-berlin.de, 030 20372566)