Source: elkcode Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: debhelper (>= 8), gfortran, libblas-dev, libfftw3-dev, liblapack-dev, libxc-dev, mpi-default-bin, mpi-default-dev, pkg-config, texlive-latex-base Standards-Version: 3.9.6 Homepage: http://elk.sourceforge.net Vcs-Browser: https://salsa.debian.org/debichem-team/elkcode Vcs-Git: https://salsa.debian.org/debichem-team/elkcode.git Package: elk-lapw Architecture: any Depends: ${misc:Depends}, ${shlibs:Depends}, mpi-default-bin Suggests: gnuplot, xcrysden 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.