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Tutorial on IRP programmation in theoretical chemistry

par Luc-Henri Jolly - publié le

Organised by CECAM-IDF, LCT and IP2CT.

03/11/2015, Bibliothèque du Laboratoire de Chimie Théorique
Tour 12-13, 4ème étage

Anthony Scemama, Laboratoire de Chimie et Physique Quantiques - UMR5626
Toulouse

IRPF90 is a Fortran programming environment 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. In 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. Codes written with IRPF90 execute often
faster than Fortran programs, are faster to write and easier to maintain.

Programme :
10h30-12h : lesson
14h-17h : practicals ( You should have a laptop with a FORTRAN compiler, make and python : help available )

Reference :