Paket: elk-lapw (4.0.15-2build1)
Links für elk-lapw
Trisquel-Ressourcen:
Quellcode-Paket elkcode herunterladen:
Betreuer:
Original Maintainers:
- Debichem Team (E-Mail-Archiv)
- Michael Banck
Externe Ressourcen:
- Homepage [elk.sourceforge.net]
Ähnliche Pakete:
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.
Andere Pakete mit Bezug zu elk-lapw
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- oder libblas.so.3
- virtuelles Paket, bereitgestellt durch libatlas3-base, libblas3, libopenblas-base
-
- dep: libc6 (>= 2.14) [amd64]
- GNU C Library: Shared libraries
auch ein virtuelles Paket, bereitgestellt durch libc6-udeb
- dep: libc6 (>= 2.4) [i386]
-
- dep: libfftw3-double3 (>= 3.3.5)
- Library for computing Fast Fourier Transforms - Double precision
-
- dep: libgcc1 (>= 1:4.0) [amd64]
- GCC support library
- dep: libgcc1 (>= 1:4.2) [i386]
-
- dep: libgfortran4 (>= 7)
- Runtime library for GNU Fortran applications
-
- dep: libgomp1 (>= 4.9)
- GCC OpenMP (GOMP) support library
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- oder liblapack.so.3
- virtuelles Paket, bereitgestellt durch libatlas3-base, liblapack3, libopenblas-base
-
- dep: libopenmpi2
- high performance message passing library -- shared library
-
- dep: libxc4 (>= 3.0.0)
- Library of Exchange-Correlation Functionals
-
- sug: gnuplot
- Command-line driven interactive plotting program.
auch ein virtuelles Paket, bereitgestellt durch gnuplot-nox, gnuplot-qt, gnuplot-x11
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- sug: xcrysden
- Crystalline and Molecular Structure Visualizer
elk-lapw herunterladen
Architektur | Paketgröße | Größe (installiert) | Dateien |
---|---|---|---|
amd64 | 2.422,2 kB | 4784 kB | [Liste der Dateien] |
i386 | 2.252,4 kB | 4693 kB | [Liste der Dateien] |