Pakiet: elk-lapw (8.4.30-1)

Odnośniki dla elk-lapw

Zasoby systemu Debian:

Pobieranie pakietu źródłowego elkcode:

Opiekunowie:

Zasoby zewnętrzne:

Strona internetowa [elk.sourceforge.net]

Podobne pakiety:

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.

Inne pakiety związane z elk-lapw

wymaga

poleca

sugeruje

enhances

dep: libblas3

Implementacje Basic Linear Algebra Reference, biblioteka współdzielona

lub libblas.so.3

pakiet wirtualny udostępniany przez libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.29)

Biblioteka GNU C: biblioteki współdzielone
również pakiet wirtualny udostępniany przez libc6-udeb
dep: libfftw3-double3 (>= 3.3.5)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc-s1 (>= 4.2)

Biblioteka wspomagająca GCC
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
dep: libgomp1 (>= 4.9)

Biblioteka wspierająca GCC OpenMP (GOMP)
dep: liblapack3

Library of linear algebra routines 3 - shared version

lub liblapack.so.3

pakiet wirtualny udostępniany przez libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3 (>= 4.1.4)

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

Interaktywny program do tworzenia wykresów, sterowany z wiersza poleceń
również pakiet wirtualny udostępniany przez gnuplot-nox, gnuplot-qt, gnuplot-x11
sug: xcrysden

Crystalline and Molecular Structure Visualizer

Pobieranie elk-lapw

Pobierz dla wszystkich dostępnych architektur
Architektura	Rozmiar pakietu	Rozmiar po instalacji	Pliki
i386	3 885,7 KiB	8 969,0 KiB	[lista plików]