Ubuntu
elkcode package

elkcode 9.2.5-1 source package in Ubuntu

Changelog

elkcode (9.2.5-1) unstable; urgency=medium

  * New usptream release.
  * debian/patches/makeflags.patch: Refreshed. 

 -- Michael Banck <email address hidden>  Sat, 02 Dec 2023 18:36:52 +0100

Upload details

Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section

Downloads

File Size SHA-256 Checksum
elkcode_9.2.5-1.dsc 2.0 KiB 1424919b12a3a1ced2f063e36ab97039e4eb792dc9e7f4df7a0b3e9723cded10
elkcode_9.2.5.orig.tar.gz 3.1 MiB 8afbcc704ef88ee31acbf63193844fa7a1b66366eb29f5f2721b9a430c96c613
elkcode_9.2.5-1.debian.tar.xz 10.0 KiB 5d628ef9ee1a4afd3f88dc213e5cd4bd3741205d6dbc3ffa9a963794eaa94efa

Available diffs

No changes file available.

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
 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.

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