Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

User instructions

Octopus is available via the modules system. To add it to your environment run:

$ module octopus/7.1

For more information, see the octopus wiki at http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page


GNU General Public License version 2.

Admin notes

Note this depends on GSL which is already installed on all the desktops. It also requires libxc, blas/lapack (mkl) and fftw. I followed the usual procedure for compiling on a workstation with a bind mount and copying into the appropriate place on the main file server. The openmpi directory needs to be given explicitly in the configure step or it will fail, since GSL will add it’s own library path which also contains conflicting mpi libraries.

module load intel mkl openmpi fftw libxc
mkdir compile
cd compile
../configure --prefix=/common/debian/9.1/MPI/intel/2017.4/openmpi/2.1/octopus/octopus-7.1 --enable-mpi FC=mpif90 CC=mpicc CXX=mpicxx LDFLAGS="-L$OPENMPI_ROOT/lib" LIBS="-lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm -ldl"
make install