[ Bron: elkcode ]
Pakket: elk-lapw (10.4.5-1 en anderen)
Verwijzigingen voor elk-lapw
Debian bronnen:
Het bronpakket elkcode downloaden:
Beheerders:
Externe bronnen:
- Homepage [elk.sourceforge.net]
Vergelijkbare pakketten:
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 aan elk-lapw gerelateerde pakketten
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-
- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- of libblas.so.3
- virtueel pakket geboden door libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34) [amd64, i386, m68k, ppc64el, riscv64, x32]
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
- dep: libc6 (>= 2.38) [arm64, armel, armhf, hppa, mips64el, ppc64, s390x, sparc64]
- dep: libc6 (>= 2.41) [sh4]
-
- dep: libc6.1 (>= 2.37) [ia64]
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6.1-udeb
- dep: libc6.1 (>= 2.38) [alpha]
-
- dep: libfftw3-double3 (>= 3.3.10)
- Library for computing Fast Fourier Transforms - Double precision
-
- dep: libfftw3-single3 (>= 3.3.10)
- Library for computing Fast Fourier Transforms - Single precision
-
- dep: libgcc-s1 (>= 4.0) [niet hppa, i386, ia64, m68k]
- GCC support bibliotheek
- dep: libgcc-s1 (>= 4.2) [i386, ia64]
-
- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC support bibliotheek
-
- dep: libgcc-s4 (>= 4.1.1) [hppa]
- GCC support bibliotheek
-
- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
-
- dep: libgomp1 (>= 6)
- GCC OpenMP (GOMP) support library
-
- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- of liblapack.so.3
- virtueel pakket geboden door libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libmpich12 [armel, armhf, hppa, i386, m68k, sh4]
- Shared libraries for MPICH
- dep: libmpich12 (>= 4.2.0) [x32]
-
- dep: libopenmpi3t64 (>= 4.1.6) [ia64]
- high performance message passing library -- shared library
-
- dep: libopenmpi40 (>= 5.0.7) [niet armel, armhf, hppa, i386, ia64, m68k, sh4, x32]
- high performance message passing library -- shared library
-
- dep: libxc9 (>= 5.2.2)
- Library of Exchange-Correlation Functionals
-
- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
-
- sug: gnuplot
- Command-line driven interactive plotting program.
Ook een virtueel pakket geboden door: gnuplot-nox, gnuplot-qt, gnuplot-x11
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- sug: xcrysden
- Crystalline and Molecular Structure Visualizer
elk-lapw downloaden
Platform | Versie | Pakketgrootte | Geïnstalleerde grootte | Bestanden |
---|---|---|---|---|
alpha (unofficial port) | 10.4.5-1 | 3.743,7 kB | 7.849,0 kB | [overzicht] |
amd64 | 10.4.5-1 | 3.673,8 kB | 7.801,0 kB | [overzicht] |
arm64 | 10.4.5-1 | 3.607,4 kB | 7.137,0 kB | [overzicht] |
armel | 10.4.5-1 | 3.545,9 kB | 7.645,0 kB | [overzicht] |
armhf | 10.4.5-1 | 3.463,7 kB | 6.237,0 kB | [overzicht] |
hppa (unofficial port) | 10.4.5-1 | 3.755,4 kB | 7.653,0 kB | [overzicht] |
i386 | 10.4.5-1 | 3.417,6 kB | 7.817,0 kB | [overzicht] |
ia64 (unofficial port) | 9.2.12-1+b1 | 4.630,6 kB | 12.940,0 kB | [overzicht] |
m68k (unofficial port) | 10.4.5-1 | 3.301,6 kB | 7.580,0 kB | [overzicht] |
mips64el | 10.4.5-1 | 3.557,5 kB | 7.580,0 kB | [overzicht] |
ppc64 (unofficial port) | 10.4.5-1 | 3.749,5 kB | 7.910,0 kB | [overzicht] |
ppc64el | 10.4.5-1 | 3.792,1 kB | 7.841,0 kB | [overzicht] |
riscv64 | 10.4.5-1 | 3.864,2 kB | 6.965,0 kB | [overzicht] |
s390x | 10.4.5-1 | 3.481,1 kB | 7.669,0 kB | [overzicht] |
sh4 (unofficial port) | 10.4.5-1 | 4.018,1 kB | 7.074,0 kB | [overzicht] |
sparc64 (unofficial port) | 10.4.5-1 | 3.542,7 kB | 9.202,0 kB | [overzicht] |
x32 (unofficial port) | 10.4.5-1 | 3.621,2 kB | 7.622,0 kB | [overzicht] |