elkcode 7.2.42-2 source package in Ubuntu
Changelog
elkcode (7.2.42-2) unstable; urgency=medium * Upload to unstable (Closes: #1003005). * debian/control (Build-Depends): Replaced debhelper with debhelper-compat (= 12). * debian/compat: Removed. * debian/rules (override_dh_auto_build): Disable parallelism during build. * debian/control (Build-Depends): Added libwannier90-dev. * debian/patches/makeflags.patch: Link to libwannier90. -- Michael Banck <email address hidden> Sun, 02 Jan 2022 20:43:14 +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 | Published | Component | Section | |
---|---|---|---|---|
Jammy | release | universe | misc |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
elkcode_7.2.42-2.dsc | 2.0 KiB | 2150d5cb2a2937c658e3eaf17c88ebb0a87bd5779b903fd3e81dbcf48801b923 |
elkcode_7.2.42.orig.tar.gz | 3.9 MiB | 73f03776dbf9b2147bfcc5b7c062af5befa0944608f6fc4b6a1e590615400fc6 |
elkcode_7.2.42-2.debian.tar.xz | 9.6 KiB | 4a41ff7591d4704872543b91a3fc7da04ed83c93a12eb83694fb17239114f975 |
Available diffs
- diff from 6.3.2-2 to 7.2.42-2 (1.1 MiB)
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