elkcode 9.1.15-1 source package in Ubuntu
Changelog
elkcode (9.1.15-1) unstable; urgency=medium
* New usptream release.
[ Debian Janitor ]
* Trim trailing whitespace.
* Use secure copyright file specification URI.
* Use secure URI in debian/watch.
* Bump debhelper from old 12 to 13.
[ Michael Banck ]
* debian/patches/default_data_directory.patch: Refreshed.
* debian/patches/makefile_clean.patch: Likewise.
* debian/patches/ls_locale_for_reproducible_order.patch: Likewise.
* debian/rules (override_dh_auto_build): No longer assemble make.inc from
make.def and make.inc.in.
* debian/patches/makeflags.patch: Update, and add -lfftw3f to LIBS.
* debian/rules (override_dh_auto_clean): Removed, no longer needed.
-- Michael Banck <email address hidden> Sun, 15 Oct 2023 22:04:16 +0200
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 | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| elkcode_9.1.15-1.dsc | 2.0 KiB | dc82c1d5069d8107cba082595fe2198377e1074433e22521543ecd83e4529b31 |
| elkcode_9.1.15.orig.tar.gz | 3.1 MiB | e3844b544b25a65911e18b599df7e7ffa226d6da3b820eef60eb30d640e73758 |
| elkcode_9.1.15-1.debian.tar.xz | 10.0 KiB | 7c9886bdc9bbcdf607bda8e6e577619700b58caf17f2138c6f2bfe8f5bc6463c |
Available diffs
- diff from 8.4.30-1 to 9.1.15-1 (954.9 KiB)
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
