elkcode 9.2.12-1build1 source package in Ubuntu
Changelog
elkcode (9.2.12-1build1) noble; urgency=medium * No-change rebuild against libopenmpi3t64 -- Steve Langasek <email address hidden> Wed, 13 Mar 2024 18:22:03 +0000
Upload details
- Uploaded by:
- Steve Langasek
- Uploaded to:
- Noble
- Original maintainer:
- Ubuntu Developers
- Architectures:
- any
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
Series | Published | Component | Section |
---|
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
elkcode_9.2.12.orig.tar.gz | 3.1 MiB | a8b536ddeb0f173b9273941da3513a6919f7916b07532e16a050a9d224b7ef02 |
elkcode_9.2.12-1build1.debian.tar.xz | 10.1 KiB | ab4aa1e2bf81fec9c2c7e91c4ac61abe9525b5be1fca95c04b6c31aee3ac8632 |
elkcode_9.2.12-1build1.dsc | 2.2 KiB | 66e897c3938e4cf1e4b990450c43e8b6bd7313274a3294f678295096b4f86897 |
Available diffs
- diff from 9.2.12-1 (in Debian) to 9.2.12-1build1 (535 bytes)
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