パッケージ: elk-lapw (7.2.42-2)

elk-lapw に関するリンク

Trisquel の資源:

elkcode ソースパッケージをダウンロード:

メンテナ:

Debichem Team (メールアーカイブ)

Original Maintainers:

Debichem Team (メールアーカイブ)
Michael Banck

外部の資源:

ホームページ [elk.sourceforge.net]

類似のパッケージ:

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.

その他の elk-lapw 関連パッケージ

依存

推奨

提案

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

または libblas.so.3

以下のパッケージによって提供される仮想パッケージです: libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34)

GNU C Library: Shared libraries
以下のパッケージによって提供される仮想パッケージでもあります: libc6-udeb
dep: libfftw3-double3 (>= 3.3.5)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc-s1 (>= 4.0)

GCC support library
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

または liblapack.so.3

以下のパッケージによって提供される仮想パッケージです: libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3 (>= 4.1.2)

high performance message passing library -- shared library
dep: libxc9 (>= 5.1.6)

Library of Exchange-Correlation Functionals
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)

sug: gnuplot

Command-line driven interactive plotting program.
以下のパッケージによって提供される仮想パッケージでもあります: gnuplot-nox, gnuplot-qt, gnuplot-x11
sug: xcrysden

Crystalline and Molecular Structure Visualizer

elk-lapw のダウンロード

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アーキテクチャ	パッケージサイズ	インストールサイズ	ファイル
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