Pakket: elk-lapw (10.2.4-1)

[ Bron: 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.

Andere aan elk-lapw gerelateerde pakketten

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  of libblas.so.3

  virtueel pakket geboden door libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.38)

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

• 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)

  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 liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12

  Shared libraries for MPICH

• 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

• sug: xcrysden

  Crystalline and Molecular Structure Visualizer

elk-lapw downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Pakketgrootte	Geïnstalleerde grootte	Bestanden
armel	3.533,1 kB	7.633,0 kB	[overzicht]