Virtual Winter School on Computational Chemistry
Anthony Scemama
Research Engineer
Laboratoire de Chimie et Physique Quantiques
CNRS/Universite de Toulouse, France
Video Recording
Video is available only for registered users.
Abstract
IRPF90 is a Fortran code generator which helps the development of large Fortran codes. In Fortran programs, the programmer has to focus on the order of the instructions: before using a variable, the programmer has to be sure that it has already been computed in all possible situations. For large codes, it is common source of error.
Using IRPF90 most of the order of instructions is handled by the pre-processor, and an automatic mechanism guarantees that every entity is built before being used. This mechanism, relies on the {needs/needed by} relations between the entities, which are built automatically. The consequence is that the programmer doesn't need to know the production tree of each entity.
Codes written with IRPF90 execute usually faster than common Fortran programs, are quicker to write and easier to maintain. As an example, the Quantum Package will be shown as an illustration of how IRPF90 can be used in the context of quantum chemistry.
