全部搜尋項
buster  ] [  bullseye  ] [  bookworm  ] [  trixie  ] [  sid  ]
[ 原始碼: elkcode  ]

套件:elk-lapw(10.4.5-1 以及其他的)

elk-lapw 的相關連結

Screenshot

Debian 的資源:

下載原始碼套件 elkcode

維護小組:

外部的資源:

相似套件:

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

  • 依賴
  • 推薦
  • 建議
  • 增強

下載 elk-lapw

下載可用於所有硬體架構的
硬體架構 版本 套件大小 安裝後大小 檔案
alpha (非官方移植版) 10.4.5-1 3,743。7 kB7,849。0 kB [檔案列表]
amd64 10.4.5-1 3,673。8 kB7,801。0 kB [檔案列表]
arm64 10.4.5-1 3,607。4 kB7,137。0 kB [檔案列表]
armel 10.4.5-1 3,545。9 kB7,645。0 kB [檔案列表]
armhf 10.4.5-1 3,463。7 kB6,237。0 kB [檔案列表]
hppa (非官方移植版) 10.4.5-1 3,755。4 kB7,653。0 kB [檔案列表]
i386 10.4.5-1 3,417。6 kB7,817。0 kB [檔案列表]
ia64 (非官方移植版) 9.2.12-1+b1 4,630。6 kB12,940。0 kB [檔案列表]
m68k (非官方移植版) 10.4.5-1 3,301。6 kB7,580。0 kB [檔案列表]
mips64el 10.4.5-1 3,557。5 kB7,580。0 kB [檔案列表]
ppc64 (非官方移植版) 10.4.5-1 3,749。5 kB7,910。0 kB [檔案列表]
ppc64el 10.4.5-1 3,792。1 kB7,841。0 kB [檔案列表]
riscv64 10.4.5-1 3,864。2 kB6,965。0 kB [檔案列表]
s390x 10.4.5-1 3,481。1 kB7,669。0 kB [檔案列表]
sh4 (非官方移植版) 10.4.5-1 4,018。1 kB7,074。0 kB [檔案列表]
sparc64 (非官方移植版) 10.4.5-1 3,542。7 kB9,202。0 kB [檔案列表]
x32 (非官方移植版) 10.4.5-1 3,621。2 kB7,622。0 kB [檔案列表]