软件包：elk-lapw（10.2.4-1 以及其他的）

[ 源代码： 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.

其他与 elk-lapw 有关的软件包

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  或者 libblas.so.3

  本虚包由这些包填实： libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.34) [amd64, i386, m68k, ppc64el, riscv64, x32]

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： libc6-udeb

  dep: libc6 (>= 2.38) [arm64, armel, armhf, hppa, mips64el, ppc64, s390x, sparc64]

  dep: libc6 (>= 2.40) [sh4]

• dep: libc6.1 (>= 2.37) [ia64]

  GNU C 语言运行库：共享库
  同时作为一个虚包由这些包填实： 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) [除 hppa, i386, ia64, m68k]

  GCC 支持库

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

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC 支持库

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC 支持库

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: libgomp1 (>= 4.9) [alpha]

  GCC OpenMP（GOMP）支持库

  dep: libgomp1 (>= 6) [除 alpha]

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  或者 liblapack.so.3

  本虚包由这些包填实： 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 (>= 5.0.6) [除 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.
  同时作为一个虚包由这些包填实： gnuplot-nox, gnuplot-qt, gnuplot-x11

• sug: xcrysden

  Crystalline and Molecular Structure Visualizer

下载 elk-lapw

下载可用于所有硬件架构的

硬件架构	版本	软件包大小	安装后大小	文件
alpha （非官方移植版）	9.6.8-1+b1	3,700.0 kB	7,765.0 kB	[文件列表]
amd64	10.2.4-1+b1	3,667.8 kB	7,778.0 kB	[文件列表]
arm64	10.2.4-1	3,592.5 kB	7,125.0 kB	[文件列表]
armel	10.2.4-1	3,533.1 kB	7,633.0 kB	[文件列表]
armhf	10.2.4-1	3,456.1 kB	6,225.0 kB	[文件列表]
hppa （非官方移植版）	10.2.4-1	3,746.3 kB	7,629.0 kB	[文件列表]
i386	10.2.4-1	3,408.0 kB	7,793.0 kB	[文件列表]
ia64 （非官方移植版）	9.2.12-1+b1	4,630.6 kB	12,940.0 kB	[文件列表]
m68k （非官方移植版）	10.2.4-1	3,294.1 kB	7,552.0 kB	[文件列表]
mips64el	10.2.4-1	3,550.8 kB	7,567.0 kB	[文件列表]
ppc64 （非官方移植版）	10.2.4-1	3,743.1 kB	7,898.0 kB	[文件列表]
ppc64el	10.2.4-1	3,784.1 kB	7,765.0 kB	[文件列表]
riscv64	10.2.4-1	3,856.3 kB	6,945.0 kB	[文件列表]
s390x	10.2.4-1	3,474.3 kB	7,649.0 kB	[文件列表]
sh4 （非官方移植版）	10.2.4-1	4,009.0 kB	6,998.0 kB	[文件列表]
sparc64 （非官方移植版）	10.2.4-1	3,532.3 kB	9,190.0 kB	[文件列表]
x32 （非官方移植版）	10.2.4-1	3,613.4 kB	7,602.0 kB	[文件列表]