套件：elk-lapw（6.3.2-2）

[ 原始碼： 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.

其他與 elk-lapw 有關的套件

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  或者 libblas.so.3

  本虛擬套件由這些套件填實： libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29)

  GNU C 函式庫：共用函式庫
  同時作為一個虛擬套件由這些套件填實： libc6-udeb

• dep: libfftw3-double3 (>= 3.3.5)

  Library for computing Fast Fourier Transforms - Double precision

• dep: libgcc-s1 (>= 4.0) [除 i386, mipsel]

  GCC 支援函式庫

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

• dep: libgfortran5 (>= 10)

  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

  或者 liblapack.so.3

  本虛擬套件由這些套件填實： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.0.5)

  high performance message passing library -- shared library

• dep: libxc5 (>= 4.2.1)

  Library of Exchange-Correlation Functionals

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• sug: gnuplot

  Command-line driven interactive plotting program.
  同時作為一個虛擬套件由這些套件填實： gnuplot-nox, gnuplot-qt, gnuplot-x11

• sug: xcrysden

  Crystalline and Molecular Structure Visualizer

下載 elk-lapw

下載可用於所有硬體架構的

硬體架構	套件大小	安裝後大小	檔案
amd64	3，986。3 kB	6，791。0 kB	[檔案列表]
arm64	3，971。1 kB	6，163。0 kB	[檔案列表]
armel	3，902。4 kB	6，507。0 kB	[檔案列表]
armhf	3，829。7 kB	5，543。0 kB	[檔案列表]
i386	3，785。8 kB	6，680。0 kB	[檔案列表]
mips64el	3，931。9 kB	6，514。0 kB	[檔案列表]
mipsel	3，979。8 kB	6，605。0 kB	[檔案列表]
ppc64el	4，128。3 kB	6，791。0 kB	[檔案列表]
s390x	3，800。8 kB	6，499。0 kB	[檔案列表]