Пакунок: elk-lapw (8.4.30-1)

Links for elk-lapw

Debian Resources:

Download Source Package elkcode:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [elk.sourceforge.net]

Similar packages:

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.

Інші пакунки пов'язані з elk-lapw

depends

recommends

suggests

enhances

dep: libblas3

Реалізації основних підпрограм лінійної алгебри (колективна бібліотека)

or libblas.so.3

virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.29)

Бібліотека GNU C: спільні бібліотеки
also a virtual package provided by libc6-udeb
dep: libfftw3-double3 (>= 3.3.5)

Library for computing Fast Fourier Transforms - Double precision
dep: libgcc-s1 (>= 4.0) [not i386, mipsel]

Допоміжна бібліотека GCC

dep: libgcc-s1 (>= 4.2) [i386, mipsel]
dep: libgfortran5 (>= 10)

Виконавча бібліотека для застосунків GNU Fortran
dep: libgomp1 (>= 4.9)

Підтримувальна бібліотека GCC OpenMP (GOMP)
dep: liblapack3

Бібліотека підпрограм лінійної алгебри вер. 3 — колективна версія

or liblapack.so.3

virtual package provided by 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

Command-line driven interactive plotting program.
also a virtual package provided by gnuplot-nox, gnuplot-qt, gnuplot-x11
sug: xcrysden

Crystalline and Molecular Structure Visualizer

Завантажити elk-lapw

Завантаження для всіх доступних архітектур
Архітектура	Розмір пакунка	Розмір після встановлення	Файли
amd64	4,118.1 kB	9,028.0 kB	[список файлів]
arm64	4,076.5 kB	8,288.0 kB	[список файлів]
armel	4,009.7 kB	8,802.0 kB	[список файлів]
armhf	3,931.4 kB	7,457.0 kB	[список файлів]
i386	3,885.7 kB	8,969.0 kB	[список файлів]
mips64el	4,031.0 kB	8,795.0 kB	[список файлів]
mipsel	4,082.8 kB	8,975.0 kB	[список файлів]
ppc64el	4,276.0 kB	8,992.0 kB	[список файлів]
s390x	3,887.8 kB	8,736.0 kB	[список файлів]