全部搜索项
buster  ] [  bullseye  ] [  bookworm  ] [  trixie  ] [  sid  ]
[ 源代码: elkcode  ]

软件包:elk-lapw(10.4.5-1 以及其他的)

elk-lapw 的相关链接

Screenshot

Debian 的资源:

下载源码包 elkcode

维护小组:

外部的资源:

相似软件包:

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

  • 依赖
  • 推荐
  • 建议
  • 增强

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) 10.4.5-1 3,743.7 kB7,849.0 kB [文件列表]
amd64 10.4.5-1 3,673.8 kB7,801.0 kB [文件列表]
arm64 10.4.5-1 3,607.4 kB7,137.0 kB [文件列表]
armel 10.4.5-1 3,545.9 kB7,645.0 kB [文件列表]
armhf 10.4.5-1 3,463.7 kB6,237.0 kB [文件列表]
hppa (非官方移植版) 10.4.5-1 3,755.4 kB7,653.0 kB [文件列表]
i386 10.4.5-1 3,417.6 kB7,817.0 kB [文件列表]
ia64 (非官方移植版) 9.2.12-1+b1 4,630.6 kB12,940.0 kB [文件列表]
m68k (非官方移植版) 10.4.5-1 3,301.6 kB7,580.0 kB [文件列表]
mips64el 10.4.5-1 3,557.5 kB7,580.0 kB [文件列表]
ppc64 (非官方移植版) 10.4.5-1 3,749.5 kB7,910.0 kB [文件列表]
ppc64el 10.4.5-1 3,792.1 kB7,841.0 kB [文件列表]
riscv64 10.4.5-1 3,864.2 kB6,965.0 kB [文件列表]
s390x 10.4.5-1 3,481.1 kB7,669.0 kB [文件列表]
sh4 (非官方移植版) 10.4.5-1 4,018.1 kB7,074.0 kB [文件列表]
sparc64 (非官方移植版) 10.4.5-1 3,542.7 kB9,202.0 kB [文件列表]
x32 (非官方移植版) 10.4.5-1 3,621.2 kB7,622.0 kB [文件列表]