Paket: elk-lapw (10.4.9-1 ve diğerleri)

elk-lapw için bağlantılar

Debian Kaynakları:

elkcode Kaynak Paketini İndir:

Geliştiriciler:

Dış Kaynaklar:

Ana Sayfa [elk.sourceforge.net]

Benzer paketler:

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.

elk-lapw ile İlgili Diğer Paketler

bağımlılıklar

tavsiye edilen

önerilen

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

ya da libblas.so.3

sanal paketi sağlayan 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 Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket libc6-udeb

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

dep: libc6 (>= 2.41) [loong64, sh4]
dep: libc6.1 (>= 2.37) [ia64]

GNU C Library: Shared libraries
ayrıca şunun tarafından sağlanan bir sanal paket 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) [hppa, i386, ia64, m68k değil]

GCC support library

dep: libgcc-s1 (>= 4.2) [i386, ia64]
dep: libgcc-s2 (>= 4.2.1) [m68k]

GCC support library
dep: libgcc-s4 (>= 4.1.1) [hppa]

GCC support library
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
dep: libgomp1 (>= 6)

GCC OpenMP (GOMP) support library
dep: liblapack3

Library of linear algebra routines 3 - shared version

ya da liblapack.so.3

sanal paketi sağlayan 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 (>= 5.0.7) [armel, armhf, hppa, i386, ia64, m68k, sh4, x32 değil]

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.
ayrıca şunun tarafından sağlanan bir sanal paket gnuplot-nox, gnuplot-qt, gnuplot-x11
sug: xcrysden

Crystalline and Molecular Structure Visualizer

elk-lapw indir

Tüm mevcut mimariler için indir
Mimari	Sürüm	Paket Boyutu	Kurulu Boyut	Dosyalar
alpha (resmi olmayan port)	10.4.9-1	3.745,2 kB	7.850,0 kB	[dosya listesi]
amd64	10.4.9-1	3.675,5 kB	7.806,0 kB	[dosya listesi]
arm64	10.4.9-1	3.602,6 kB	7.138,0 kB	[dosya listesi]
armel	10.4.9-1	3.543,6 kB	7.646,0 kB	[dosya listesi]
armhf	10.4.9-1	3.466,3 kB	6.238,0 kB	[dosya listesi]
hppa (resmi olmayan port)	10.4.9-1	3.756,0 kB	7.658,0 kB	[dosya listesi]
i386	10.4.9-1	3.419,0 kB	7.822,0 kB	[dosya listesi]
ia64 (resmi olmayan port)	9.2.12-1+b1	4.630,6 kB	12.940,0 kB	[dosya listesi]
loong64 (resmi olmayan port)	10.4.9-1	3.590,3 kB	7.266,0 kB	[dosya listesi]
m68k (resmi olmayan port)	10.4.9-1	3.295,1 kB	7.581,0 kB	[dosya listesi]
mips64el	10.4.9-1	3.560,0 kB	7.581,0 kB	[dosya listesi]
ppc64 (resmi olmayan port)	10.4.9-1	3.750,0 kB	7.911,0 kB	[dosya listesi]
ppc64el	10.4.9-1	3.793,2 kB	7.842,0 kB	[dosya listesi]
riscv64	10.4.9-1	3.866,1 kB	6.970,0 kB	[dosya listesi]
s390x	10.4.9-1	3.482,6 kB	7.674,0 kB	[dosya listesi]
sh4 (resmi olmayan port)	10.4.9-1	4.019,9 kB	7.075,0 kB	[dosya listesi]
sparc64 (resmi olmayan port)	10.4.9-1	3.543,9 kB	9.203,0 kB	[dosya listesi]
x32 (resmi olmayan port)	10.4.9-1	3.623,2 kB	7.623,0 kB	[dosya listesi]