Paket: elk-lapw (9.2.12-1 och andra)

[ Källkod: elkcode  ]

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.

Andra paket besläktade med elk-lapw

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  eller libblas.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34) [ej alpha, ia64, sh4]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

  dep: libc6 (>= 2.37) [sh4]

• dep: libc6.1 (>= 2.34) [alpha]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6.1-udeb

  dep: libc6.1 (>= 2.37) [ia64]

• dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (core)

• dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynchronous event notification library (pthreads)

• 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) [ej hppa, i386, ia64, m68k]

  GCC stödbibliotek

  dep: libgcc-s1 (>= 4.2) [i386, ia64]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC stödbibliotek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC stödbibliotek

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: libgomp1 (>= 6)

  GCC OpenMP (GOMP) support library

• dep: libhwloc15 (>= 2.10.0) [sparc64]

  Hierarchical view of the machine - shared libs

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  eller liblapack.so.3

  virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.1.6) [sh4]

  high performance message passing library -- shared library

• dep: libopenmpi3t64 (>= 4.1.6) [ej sh4]

  high performance message passing library -- shared library

• dep: libxc5 (>= 5.0.0) [sparc64]

  Paketet inte tillgängligt

• dep: libxc9 (>= 5.2.2)

  Library of Exchange-Correlation Functionals

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  Kompressionsbibliotek - körtidspaket

• sug: gnuplot

  Command-line driven interactive plotting program.
  också ett virtuellt paket som tillhandahålls av gnuplot-nox, gnuplot-qt, gnuplot-x11

• sug: xcrysden

  Crystalline and Molecular Structure Visualizer

Hämta elk-lapw

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
alpha (inofficiell anpassning)	9.2.12-1+b1	3.806,2 kbyte	8.713,0 kbyte	[filförteckning]
amd64	9.2.12-1+b1	3.739,9 kbyte	8.661,0 kbyte	[filförteckning]
arm64	9.2.12-1+b1	3.673,1 kbyte	8.000,0 kbyte	[filförteckning]
armel	9.2.12-1+b1	3.607,9 kbyte	8.414,0 kbyte	[filförteckning]
armhf	9.2.12-1+b1	3.531,2 kbyte	7.078,0 kbyte	[filförteckning]
hppa (inofficiell anpassning)	9.2.12-1+b1	3.833,4 kbyte	8.545,0 kbyte	[filförteckning]
i386	9.2.12-1+b1	3.488,5 kbyte	8.673,0 kbyte	[filförteckning]
ia64 (inofficiell anpassning)	9.2.12-1+b1	4.630,6 kbyte	12.940,0 kbyte	[filförteckning]
m68k (inofficiell anpassning)	9.2.12-1+b1	3.217,1 kbyte	8.130,0 kbyte	[filförteckning]
mips64el	9.2.12-1+b1	3.623,3 kbyte	8.509,0 kbyte	[filförteckning]
ppc64 (inofficiell anpassning)	9.2.12-1+b1	3.827,3 kbyte	8.774,0 kbyte	[filförteckning]
ppc64el	9.2.12-1+b1	3.867,4 kbyte	8.705,0 kbyte	[filförteckning]
riscv64	9.2.12-1+b1	3.932,2 kbyte	7.849,0 kbyte	[filförteckning]
s390x	9.2.12-1+b1	3.556,1 kbyte	8.532,0 kbyte	[filförteckning]
sh4 (inofficiell anpassning)	9.2.12-1	3.872,1 kbyte	7.549,0 kbyte	[filförteckning]
sparc64 (inofficiell anpassning)	9.2.12-1+b1	3.622,5 kbyte	10.195,0 kbyte	[filförteckning]
x32 (inofficiell anpassning)	9.2.12-1+b1	3.697,6 kbyte	8.506,0 kbyte	[filförteckning]