Package: elk-lapw
Source: elkcode
Version: 10.4.9-1build1
Architecture: arm64
Maintainer: Ubuntu Developers <ubuntu-devel-discuss@lists.ubuntu.com>
Original-Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Installed-Size: 6991
Depends: libblas3 | libblas.so.3, libc6 (>= 2.38), libfftw3-double3 (>= 3.3.10), libfftw3-single3 (>= 3.3.10), libgcc-s1 (>= 4.0), libgfortran5 (>= 10), libgomp1 (>= 6), liblapack3 | liblapack.so.3, libopenmpi40 (>= 5.0.8), libxc9 (>= 5.2.2), mpi-default-bin
Suggests: gnuplot, xcrysden
Section: science
Priority: optional
Homepage: http://elk.sourceforge.net
Description: All-Electron Density-Functional Electronic Structure Code
 Elk is an all-electron full-potential linearised augmented-plane wave
 (FP-LAPW) code. By not including pseudo-potentials, Elk can provide very
 reliable high-precision results and works for every chemical element. Features
 include:
 .
  * FP-LAPW basis with local-orbitals
  * APW radial derivative matching to arbitrary orders at muffin-tin surface
    (super-LAPW, etc.)
  * Arbitrary number of local-orbitals allowed (all core states can be made
    valence for example)
  * Total energies resolved into components
  * Forces - including incomplete basis set (IBS) and core corrections work
    with spin-orbit coupling, non-collinear magnetism and LDA+U
  * LSDA, GGA and (potential-only) meta-GGA functionals available
  * LDA+U: fully localised limit (FLL), around mean field (AFM) and
    interpolation between the two; works with SOC, NCM and spin-spirals
  * Isolated molecules or periodic systems
  * Core states treated with the radial Dirac equation
  * Spin-orbit coupling (SOC) included in second-variational scheme
  * Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields
  * Fixed spin-moment calculations (with SOC and NCM)
  * Time-dependent density functional theory (TDDFT) for linear optical
    response calculations
  * First-order optical response
  * Non-linear optical (NLO) second harmonic generation
 .
 Elk is parallelized via hybrid OpenMP/OpenMPI.
