elkcode 4.0.15-2build3 source package in Ubuntu


elkcode (4.0.15-2build3) cosmic; urgency=medium

  * No-change rebuild for libgfortran soname change.

 -- Matthias Klose <email address hidden>  Tue, 17 Jul 2018 12:25:26 +0000

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Uploaded by:
Matthias Klose on 2018-07-17
Uploaded to:
Original maintainer:
Debichem Team
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Cosmic release on 2018-08-11 universe misc


File Size SHA-256 Checksum
elkcode_4.0.15.orig.tar.gz 2.4 MiB 0abbbe15f3c0cf1f03b552ef54b3611d432b0d119fc21c69b4d505ef4d53b7be
elkcode_4.0.15-2build3.debian.tar.xz 8.3 KiB 3e43bf180a7c49c44553bf62b1b433ed3219659028ec38b5ff2bb9f9e2b82964
elkcode_4.0.15-2build3.dsc 2.0 KiB 459488f8039d4436bb01054bcd41b5a058688af805cc623161aa27518e571597

Available diffs

View changes file

Binary packages built by this source

elk-lapw: 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
  * 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.

elk-lapw-dbgsym: debug symbols for elk-lapw