Note that it is also possible to generate these libraries via the ABINIT fallbacks: LIBXC, a library containing exchange-correlation potentials, from the libxc-dev package. These libraries are available via the libhdf5-dev, libnetcdf-dev and libnetcdff-dev packages from apt.įor parallel IO, the libpnetcdf-dev is required. HDF5, NetCDF and NetCDF-Fortran, libraries to write/read binary files in netcdf4 format. mkl from Intel (or you might try the libmkl-full-dev package).MPICH from apt ( libmpich-dev package) or ĭepending on your distribution, you might need to manually add the mpi-default-dev package,Ī fallback (see next point) is available inside ABINIT (basic version of lapack),īut you might want to install a math library yourself, especially for parallel computations:.Open MPI from apt ( libopenmpi-dev package) or.To use but more optimized for intel architecture.Ī MPI library installed (If you want to benefit from parallelism recommended). This is a commercial compiler, slightly more complicated Ubuntu or similar Ubuntu-based distributions Then we discuss how to compile the source code.Ī possible list of prerequisites (tested for Ubuntu 19.10) is: ![]() The prerequisites are first discussed qualitatively, because the installation mayĭepend on the linux distribution. YAML-based test suite Python tools and API Zero-point renormalization of the band gap and temperature-dependent band gaps ![]() Tutorial on polarization and finite electric fields Calculation of *U* and J using Cococcioni's approach
0 Comments
Leave a Reply. |