PROGRAM SUMMARY
Title of program:
octopus
Catalogue identifier:
ADQX
Ref. in CPC:
151(2003)60
Distribution format: tar gzip file
Operating system: GNU/Linux, AIX, Tru64 Unix, Irix
High speed store required:
50MK words
Number of bits in a word:
32
Number of lines in distributed program, including test data, etc:
82269
Keywords:
Electronic structure, Linear response, Non-linear response,
Non-adiabatic dynamics, Density-functional theory, Time-dependent
density-functional theory, Local-density approximation,
Generalized-gradient approximation, Real-space methods,
Solid state physics, Band structure, Other.
Programming language used: Fortran, C, bison, sh
Computer:
IBM SP3 .
Nature of physical problem:
Interaction of quantum finite systems with classical electromagnetic
fields. The electronic degrees of freedom are described within the
Kohn-Sham form of the time-dependent density functional theory, while
nuclei are treated as classical point particles.
Method of solution:
The electronic wave-functions are discretized in real space using an
uniform mesh, and are propagated in real time using nearly unitary
propagation schemes. Pseudopotentials are normally used to describe the
electron-ion interaction, although model interactions can also be
employed. The electromagnetic fields are treated classically either in
the length or in the velocity gauge.
Restrictions:
The present version only handles finite systems and classical nuclei.
In the near future the code will handle periodic structures.
Unusual features:
The program can be run in either one or three dimensions (we plan to
support two dimensions and several categories of periodical systems in
future versions). octopus makes use of a very sophisticated, but
user-friendly input system.
Typical running time:
For the benzene example (section 7.1), the ground-state calculation took
around 15 minutes (in a single processor), while each of the
time-evolutions took around 2 days (using 8 processors). These numbers
refer to an IBM SP3.
Additional comments:
Libraries required: BLAS (http://www.netlib.org/blas/),
LAPACK (http://www.netlib.org/lapack/),
FFTW (http://www.fftw.org/),
GSL (http://www.gnu.org/software/gsl/),
MPI (http://www-unix.mcs.anl.gov/mpi/).
All of these are available under open-source licences.
The code was parallelized with MPI.