Пакунок: elk-lapw (5.4.24-2)

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, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
dep: libc6 (>= 2.17)

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: libgcc1 (>= 1:4.0)

Допоміжна бібліотека GCC
dep: libgfortran5 (>= 8)

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, libopenblas-base
dep: libopenmpi3

high performance message passing library -- shared library
dep: libxc5 (>= 4.2.1-1)

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

Пакунок недоступний

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